Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=79610 datafilename=dft-b3lyp-183438.cosmo.xyz-255397-2024-4-9-11:26:38
argument 1 = /people/bylaska/Work/SNWC/tifany-134331-perm/tifany-134331.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134331-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134331-perm
######################### START NWCHEM INPUT DECK - NWJOB 678696 ########################
#
# queue_nwchem_JobId: 61994fea32be857189c06770
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134331.nw
#nwchem_output tifany-134331.out00
#nwchem_done tifany-134331.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134331-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134331 ########################
#
# NWChemJobId: 61994dc74c84cc37a32a21a8
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 11:34:25 2021
# - adding tag osmiles:[B][B]:osmiles to input deck.
#
# - pubchem_synonyms = ['DIBORANE', 'boranylidyneborane', 'diboron', '19287-45-7', 'diboryne', 'UNII-BS9K982N24', 'Boroethane', 'BS9K982N24', 'Diboron hexahydride', 'CCRIS 4780', 'HSDB 520', 'EINECS 242-940-6', 'UN1911', 'UN 1911', 'diborene', '1,2-dibor
#
# - queue_number = 134331
# - mformula = B2
# - name = [B][B]
# - smiles = [B][B]
# - csmiles = [B][B]
# - InChI = InChI=1S/B2/c1-2
# - InChIKey = ZOCHARZZJNPSEU-UHFFFAOYSA-N
# - pubchem_cid = 6328200
# - pubchem_smiles = B#B
# - pubchem_iupac = boranylidyneborane
# - pubchem_synonym0 = DIBORANE
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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
#
#
#
#
#
#
#
# B.. ________________________ B..
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=B2 charge=0 mult=1"
#
#vtag= osmiles:[B][B]:osmiles
echo
start pspw-pbe-134331
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
B 0.94354 -0.08296 -0.04917
B 2.59954 -0.08296 -0.04917
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
fcc 38.0
end
end
driver; default; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-134331.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 134331 ########################
# queue_name: nwchem :queue_name
# label:tifany-134331.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134331 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134331:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 678696 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node315.local
program = /scratch/nwchem
date = Sat Nov 20 13:27:11 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-134331-perm/tifany-134331.nw
prefix = pspw-pbe-134331.
data base = /people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-134331-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134331-perm
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=B2 charge=0 mult=1
-------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 B 5.0000 -0.82800000 0.00000000 0.00000000
2 B 5.0000 0.82800000 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 7.9887869716
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 1.65600
XYZ format geometry
-------------------
2
geometry
B -0.82800000 0.00000000 0.00000000
B 0.82800000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 B | 1 B | 3.12939 | 1.65600
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=B2 charge=0 mult=1
no constraints, skipping 0.000000000000000E+000
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) = 1.0D-07
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
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 B 5.0000 -0.82800000 0.00000000 0.00000000
2 B 5.0000 0.82800000 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 7.9887869716
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:27:13 2021 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for B
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134331-perm/B.vpp
random planewave guess, initial psi:
pspw-pbe-134331.movecs
- spin, nalpha, nbeta: 1 3
0
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.300000E+01 norm=0.220971E+01 corrected norm=0.300000E+01 (error=0.790290E+00)
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 726 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 300 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:27:15 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.4707766766E+01 -0.73579E-01 0.26709E+00
- 10 steepest descent iterations performed
20 -0.5244941737E+01 -0.10178E-01 0.45101E-01
- 10 steepest descent iterations performed
30 -0.5285703278E+01 -0.79547E-03 0.56186E-02
40 -0.5297249159E+01 -0.18254E-02 0.64475E-02
- 10 steepest descent iterations performed
50 -0.5304699033E+01 -0.45286E-03 0.93747E-03
60 -0.5310312602E+01 -0.34511E-03 0.55677E-02
70 -0.5312789478E+01 -0.42028E-04 0.18042E-02
80 -0.5312912069E+01 -0.30769E-05 0.19260E-04
90 -0.5312924904E+01 -0.94099E-06 0.33408E-05
100 -0.5312940775E+01 -0.81075E-06 0.24496E-04
110 -0.5312942856E+01 -0.62409E-07 0.65918E-06
120 -0.5312942902E+01 -0.45441E-07 0.11944E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:27:18 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5312942902E+01 ( -0.26565E+01/ion)
total orbital energy: -0.1865810497E+01 ( -0.62194E+00/electron)
hartree energy : 0.6842057121E+01 ( 0.22807E+01/electron)
exc-corr energy : -0.1767763793E+01 ( -0.58925E+00/electron)
ion-ion energy : 0.2875963310E+01 ( 0.14380E+01/ion)
kinetic (planewave) : 0.2819086389E+01 ( 0.93970E+00/electron)
V_local (planewave) : -0.1652119802E+02 ( -0.55071E+01/electron)
V_nl (planewave) : 0.4389120894E+00 ( 0.14630E+00/electron)
V_Coul (planewave) : 0.1368411424E+02 ( 0.45614E+01/electron)
V_xc. (planewave) : -0.2286725200E+01 ( -0.76224E+00/electron)
Virial Coefficient : -0.1661849351E+01
orbital energies:
-0.1889784E+00 ( -5.142eV)
-0.2696138E+00 ( -7.337eV)
-0.4743130E+00 ( -12.907eV)
Total PSPW energy : -0.5312942902E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0001, 0.0001, 0.0004 )
spin down ( -0.0001, 0.0001, 0.0004 )
total ( -0.0001, 0.0001, 0.0004 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0005, -0.0007, -0.0026 ) au
|mu| = 0.0027 au, 0.0069 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.231844E+01
main loop : 0.327210E+01
epilogue : 0.124529E+00
total : 0.571508E+01
cputime/step: 0.112058E-01 ( 292 evalulations, 111 linesearches)
Time spent doing total step percent
total time : 0.588885E+01 0.201673E-01 100.0 %
i/o time : 0.144533E+01 0.494975E-02 24.5 %
FFTs : 0.183993E+01 0.630112E-02 31.2 %
dot products : 0.111788E+00 0.382837E-03 1.9 %
geodesic : 0.134721E+00 0.461372E-03 2.3 %
ffm_dgemm : 0.217992E-01 0.746547E-04 0.4 %
fmf_dgemm : 0.171421E-01 0.587058E-04 0.3 %
mmm_dgemm : 0.162588E-02 0.556809E-05 0.0 %
m_diagonalize : 0.326432E-02 0.111792E-04 0.1 %
exchange correlation : 0.124292E+01 0.425659E-02 21.1 %
local pseudopotentials : 0.701904E-03 0.240378E-05 0.0 %
non-local pseudopotentials : 0.476215E-01 0.163087E-03 0.8 %
structure factors : 0.172824E-02 0.591862E-05 0.0 %
phase factors : 0.691414E-05 0.236786E-07 0.0 %
masking and packing : 0.128127E+00 0.438791E-03 2.2 %
queue fft : 0.463058E+00 0.158582E-02 7.9 %
queue fft (serial) : 0.760990E-01 0.260613E-03 1.3 %
queue fft (message passing): 0.382491E+00 0.130990E-02 6.5 %
non-local psp FFM : 0.353628E-01 0.121105E-03 0.6 %
non-local psp FMF : 0.444412E-02 0.152196E-04 0.1 %
non-local psp FFM A : 0.271123E-02 0.928503E-05 0.0 %
non-local psp FFM B : 0.253486E-02 0.868104E-05 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:27:19 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:27:19 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:
B.vpp
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134331-perm/B.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-134331.movecs
new_filename: pspw-pbe-134331.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 2120 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 853 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:27:28 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5317635804E+01 -0.76157E-06 0.28218E-04
20 -0.5317637295E+01 -0.83308E-07 0.34858E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:27:28 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5317637295E+01 ( -0.26588E+01/ion)
total orbital energy: -0.1864073667E+01 ( -0.62136E+00/electron)
hartree energy : 0.6848831821E+01 ( 0.22829E+01/electron)
exc-corr energy : -0.1769515983E+01 ( -0.58984E+00/electron)
ion-ion energy : 0.2875963310E+01 ( 0.14380E+01/ion)
kinetic (planewave) : 0.2841355532E+01 ( 0.94712E+00/electron)
V_local (planewave) : -0.1653319294E+02 ( -0.55111E+01/electron)
V_nl (planewave) : 0.4189209672E+00 ( 0.13964E+00/electron)
V_Coul (planewave) : 0.1369766364E+02 ( 0.45659E+01/electron)
V_xc. (planewave) : -0.2288820867E+01 ( -0.76294E+00/electron)
Virial Coefficient : -0.1656050834E+01
orbital energies:
-0.1894922E+00 ( -5.156eV)
-0.2690600E+00 ( -7.322eV)
-0.4734847E+00 ( -12.884eV)
Total PSPW energy : -0.5317637295E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0004 )
spin down ( -0.0000, 0.0001, 0.0004 )
total ( -0.0000, 0.0001, 0.0004 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0001, -0.0007, -0.0024 ) au
|mu| = 0.0025 au, 0.0064 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.886596E+01
main loop : 0.872148E+00
epilogue : 0.170151E+00
total : 0.990826E+01
cputime/step: 0.242263E-01 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.100883E+02 0.280230E+00 100.0 %
i/o time : 0.142057E+01 0.394602E-01 14.1 %
FFTs : 0.503393E+00 0.139831E-01 5.0 %
dot products : 0.160238E-01 0.445107E-03 0.2 %
geodesic : 0.223191E-01 0.619974E-03 0.2 %
ffm_dgemm : 0.308518E-02 0.856995E-04 0.0 %
fmf_dgemm : 0.644805E-02 0.179112E-03 0.1 %
mmm_dgemm : 0.221248E-03 0.614579E-05 0.0 %
m_diagonalize : 0.508531E-03 0.141259E-04 0.0 %
exchange correlation : 0.311460E+00 0.865165E-02 3.1 %
local pseudopotentials : 0.185990E-02 0.516640E-04 0.0 %
non-local pseudopotentials : 0.112052E-01 0.311255E-03 0.1 %
structure factors : 0.679400E-03 0.188722E-04 0.0 %
phase factors : 0.715156E-05 0.198654E-06 0.0 %
masking and packing : 0.235369E-01 0.653801E-03 0.2 %
queue fft : 0.975490E-01 0.270969E-02 1.0 %
queue fft (serial) : 0.261084E-01 0.725234E-03 0.3 %
queue fft (message passing): 0.700896E-01 0.194693E-02 0.7 %
non-local psp FFM : 0.799754E-02 0.222154E-03 0.1 %
non-local psp FMF : 0.149655E-02 0.415709E-04 0.0 %
non-local psp FFM A : 0.138729E-02 0.385359E-04 0.0 %
non-local psp FFM B : 0.690460E-03 0.191795E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:27:29 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:27:29 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:
B.vpp
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134331-perm/B.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-134331.movecs
new_filename: pspw-pbe-134331.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 4007 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 1564 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:27:40 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5318727082E+01 -0.76194E-07 0.51383E-05
20 -0.5318727165E+01 -0.82470E-07 0.88994E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:27:41 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5318727165E+01 ( -0.26594E+01/ion)
total orbital energy: -0.1863865888E+01 ( -0.62129E+00/electron)
hartree energy : 0.6850235316E+01 ( 0.22834E+01/electron)
exc-corr energy : -0.1770030897E+01 ( -0.59001E+00/electron)
ion-ion energy : 0.2875963310E+01 ( 0.14380E+01/ion)
kinetic (planewave) : 0.2846961240E+01 ( 0.94899E+00/electron)
V_local (planewave) : -0.1653658632E+02 ( -0.55122E+01/electron)
V_nl (planewave) : 0.4147301840E+00 ( 0.13824E+00/electron)
V_Coul (planewave) : 0.1370047063E+02 ( 0.45668E+01/electron)
V_xc. (planewave) : -0.2289441626E+01 ( -0.76315E+00/electron)
Virial Coefficient : -0.1654686078E+01
orbital energies:
-0.1897227E+00 ( -5.163eV)
-0.2689295E+00 ( -7.318eV)
-0.4732808E+00 ( -12.879eV)
Total PSPW energy : -0.5318727165E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0004 )
spin down ( -0.0000, 0.0001, 0.0004 )
total ( -0.0000, 0.0001, 0.0004 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0001, -0.0007, -0.0024 ) au
|mu| = 0.0025 au, 0.0063 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.110611E+02
main loop : 0.122995E+01
epilogue : 0.272798E+00
total : 0.125639E+02
cputime/step: 0.455538E-01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.127436E+02 0.471984E+00 100.0 %
i/o time : 0.221750E+01 0.821295E-01 17.4 %
FFTs : 0.756513E+00 0.280190E-01 5.9 %
dot products : 0.152927E-01 0.566396E-03 0.1 %
geodesic : 0.194175E-01 0.719167E-03 0.2 %
ffm_dgemm : 0.245693E-02 0.909975E-04 0.0 %
fmf_dgemm : 0.814565E-02 0.301691E-03 0.1 %
mmm_dgemm : 0.166652E-03 0.617228E-05 0.0 %
m_diagonalize : 0.350941E-03 0.129978E-04 0.0 %
exchange correlation : 0.417322E+00 0.154564E-01 3.3 %
local pseudopotentials : 0.358200E-02 0.132667E-03 0.0 %
non-local pseudopotentials : 0.141833E-01 0.525307E-03 0.1 %
structure factors : 0.955992E-03 0.354071E-04 0.0 %
phase factors : 0.905891E-05 0.335515E-06 0.0 %
masking and packing : 0.244199E-01 0.904440E-03 0.2 %
queue fft : 0.122911E+00 0.455228E-02 1.0 %
queue fft (serial) : 0.378907E-01 0.140336E-02 0.3 %
queue fft (message passing): 0.831114E-01 0.307820E-02 0.7 %
non-local psp FFM : 0.101714E-01 0.376720E-03 0.1 %
non-local psp FMF : 0.206208E-02 0.763734E-04 0.0 %
non-local psp FFM A : 0.166078E-02 0.615102E-04 0.0 %
non-local psp FFM B : 0.897878E-03 0.332548E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:27:41 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:27:42 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:
B.vpp
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134331-perm/B.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-134331.movecs
new_filename: pspw-pbe-134331.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:27:54 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5318796716E+01 -0.16294E-07 0.15098E-06
20 -0.5318796726E+01 -0.10007E-07 0.41793E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:27:55 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5318796726E+01 ( -0.26594E+01/ion)
total orbital energy: -0.1863703963E+01 ( -0.62123E+00/electron)
hartree energy : 0.6850481935E+01 ( 0.22835E+01/electron)
exc-corr energy : -0.1770108377E+01 ( -0.59004E+00/electron)
ion-ion energy : 0.2875963310E+01 ( 0.14380E+01/ion)
kinetic (planewave) : 0.2847504967E+01 ( 0.94917E+00/electron)
V_local (planewave) : -0.1653680314E+02 ( -0.55123E+01/electron)
V_nl (planewave) : 0.4141645836E+00 ( 0.13805E+00/electron)
V_Coul (planewave) : 0.1370096387E+02 ( 0.45670E+01/electron)
V_xc. (planewave) : -0.2289534240E+01 ( -0.76318E+00/electron)
Virial Coefficient : -0.1654504201E+01
orbital energies:
-0.1897158E+00 ( -5.162eV)
-0.2689091E+00 ( -7.317eV)
-0.4732271E+00 ( -12.877eV)
Total PSPW energy : -0.5318796726E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0004 )
spin down ( -0.0000, 0.0001, 0.0004 )
total ( -0.0000, 0.0001, 0.0004 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0007, -0.0023 ) au
|mu| = 0.0024 au, 0.0061 Debye
Translation force removed: ( -0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 B ( 0.009200 0.000012 -0.000004 )
2 B ( -0.009200 -0.000012 0.000004 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.130106E-01
|F|/nion = 0.650528E-02
max|Fatom|= 0.919986E-02 ( 0.473eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.122742E+02
main loop : 0.171705E+01
epilogue : 0.347660E+00
total : 0.143389E+02
cputime/step: 0.635944E-01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.145159E+02 0.537627E+00 100.0 %
i/o time : 0.243335E+01 0.901241E-01 16.8 %
FFTs : 0.104699E+01 0.387775E-01 7.2 %
dot products : 0.220375E-01 0.816204E-03 0.2 %
geodesic : 0.243115E-01 0.900427E-03 0.2 %
ffm_dgemm : 0.265840E-02 0.984592E-04 0.0 %
fmf_dgemm : 0.130583E-01 0.483640E-03 0.1 %
mmm_dgemm : 0.182628E-03 0.676399E-05 0.0 %
m_diagonalize : 0.352374E-03 0.130509E-04 0.0 %
exchange correlation : 0.537187E+00 0.198958E-01 3.7 %
local pseudopotentials : 0.129743E-01 0.480528E-03 0.1 %
non-local pseudopotentials : 0.218804E-01 0.810385E-03 0.2 %
structure factors : 0.160092E-02 0.592933E-04 0.0 %
phase factors : 0.109673E-04 0.406195E-06 0.0 %
masking and packing : 0.350376E-01 0.129769E-02 0.2 %
queue fft : 0.161534E+00 0.598275E-02 1.1 %
queue fft (serial) : 0.496102E-01 0.183741E-02 0.3 %
queue fft (message passing): 0.109168E+00 0.404328E-02 0.8 %
non-local psp FFM : 0.150521E-01 0.557485E-03 0.1 %
non-local psp FMF : 0.322342E-02 0.119386E-03 0.0 %
non-local psp FFM A : 0.225205E-02 0.834093E-04 0.0 %
non-local psp FFM B : 0.141596E-02 0.524430E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:27:56 2021 <<<
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -5.31879673 0.0D+00 0.00920 0.00920 0.00000 0.00000 46.0
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 1.65600 0.00920
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:27:57 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:28:07 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5318945216E+01 -0.20528E-05 0.21652E-04
20 -0.5318950843E+01 -0.10898E-06 0.15643E-06
30 -0.5318950925E+01 -0.82130E-07 0.27587E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:28:10 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5318950925E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1866077724E+01 ( -0.62203E+00/electron)
hartree energy : 0.6868565614E+01 ( 0.22895E+01/electron)
exc-corr energy : -0.1773367370E+01 ( -0.59112E+00/electron)
ion-ion energy : 0.2895273398E+01 ( 0.14476E+01/ion)
kinetic (planewave) : 0.2859312644E+01 ( 0.95310E+00/electron)
V_local (planewave) : -0.1658061061E+02 ( -0.55269E+01/electron)
V_nl (planewave) : 0.4118754000E+00 ( 0.13729E+00/electron)
V_Coul (planewave) : 0.1373713123E+02 ( 0.45790E+01/electron)
V_xc. (planewave) : -0.2293786385E+01 ( -0.76460E+00/electron)
Virial Coefficient : -0.1652631578E+01
orbital energies:
-0.1904125E+00 ( -5.181eV)
-0.2680088E+00 ( -7.293eV)
-0.4746176E+00 ( -12.915eV)
Total PSPW energy : -0.5318950925E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0004 )
spin down ( -0.0000, 0.0001, 0.0004 )
total ( -0.0000, 0.0001, 0.0004 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0022 ) au
|mu| = 0.0023 au, 0.0058 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.101787E+02
main loop : 0.309321E+01
epilogue : 0.395187E+00
total : 0.136671E+02
cputime/step: 0.631268E-01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.138441E+02 0.282533E+00 100.0 %
i/o time : 0.109878E+01 0.224240E-01 7.9 %
FFTs : 0.197152E+01 0.402352E-01 14.2 %
dot products : 0.383288E-01 0.782220E-03 0.3 %
geodesic : 0.481364E-01 0.982376E-03 0.3 %
ffm_dgemm : 0.498015E-02 0.101636E-03 0.0 %
fmf_dgemm : 0.246639E-01 0.503344E-03 0.2 %
mmm_dgemm : 0.337124E-03 0.688008E-05 0.0 %
m_diagonalize : 0.654677E-03 0.133608E-04 0.0 %
exchange correlation : 0.103071E+01 0.210349E-01 7.4 %
local pseudopotentials : 0.504088E-02 0.102875E-03 0.0 %
non-local pseudopotentials : 0.382762E-01 0.781147E-03 0.3 %
structure factors : 0.256430E-02 0.523327E-04 0.0 %
phase factors : 0.112047E-04 0.228667E-06 0.0 %
masking and packing : 0.586529E-01 0.119700E-02 0.4 %
queue fft : 0.303963E+00 0.620333E-02 2.2 %
queue fft (serial) : 0.899119E-01 0.183494E-02 0.6 %
queue fft (message passing): 0.209162E+00 0.426862E-02 1.5 %
non-local psp FFM : 0.277095E-01 0.565501E-03 0.2 %
non-local psp FMF : 0.582242E-02 0.118825E-03 0.0 %
non-local psp FFM A : 0.386539E-02 0.788855E-04 0.0 %
non-local psp FFM B : 0.255633E-02 0.521700E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:28:10 2021 <<<
Line search:
step= 1.00 grad=-1.9D-04 hess= 3.8D-05 energy= -5.318951 mode=downhill
new step= 2.54 predicted energy= -5.319040
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 B 5.0000 -0.81397956 0.00000000 0.00000000
2 B 5.0000 0.81397956 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 8.1263902978
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:28:11 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:28:21 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319018603E+01 -0.49745E-05 0.52280E-04
20 -0.5319032637E+01 -0.27470E-06 0.40438E-06
30 -0.5319033171E+01 -0.79375E-07 0.61289E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:28:24 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033171E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869796216E+01 ( -0.62327E+00/electron)
hartree energy : 0.6896707523E+01 ( 0.22989E+01/electron)
exc-corr energy : -0.1778459889E+01 ( -0.59282E+00/electron)
ion-ion energy : 0.2925500507E+01 ( 0.14628E+01/ion)
kinetic (planewave) : 0.2878156382E+01 ( 0.95939E+00/electron)
V_local (planewave) : -0.1664899923E+02 ( -0.55497E+01/electron)
V_nl (planewave) : 0.4080615400E+00 ( 0.13602E+00/electron)
V_Coul (planewave) : 0.1379341505E+02 ( 0.45978E+01/electron)
V_xc. (planewave) : -0.2300429950E+01 ( -0.76681E+00/electron)
Virial Coefficient : -0.1649650668E+01
orbital energies:
-0.1915159E+00 ( -5.211eV)
-0.2666243E+00 ( -7.255eV)
-0.4767579E+00 ( -12.973eV)
Total PSPW energy : -0.5319033171E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0021 ) au
|mu| = 0.0021 au, 0.0055 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 B ( -0.000520 0.000004 -0.000001 )
2 B ( 0.000520 -0.000004 0.000001 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.735319E-03
|F|/nion = 0.367660E-03
max|Fatom|= 0.519949E-03 ( 0.027eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.103070E+02
main loop : 0.337350E+01
epilogue : 0.345424E+00
total : 0.140259E+02
cputime/step: 0.613364E-01 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.142046E+02 0.258266E+00 100.0 %
i/o time : 0.103341E+01 0.187892E-01 7.3 %
FFTs : 0.213054E+01 0.387370E-01 15.0 %
dot products : 0.396834E-01 0.721516E-03 0.3 %
geodesic : 0.527517E-01 0.959123E-03 0.4 %
ffm_dgemm : 0.553042E-02 0.100553E-03 0.0 %
fmf_dgemm : 0.283143E-01 0.514805E-03 0.2 %
mmm_dgemm : 0.391004E-03 0.710917E-05 0.0 %
m_diagonalize : 0.744797E-03 0.135418E-04 0.0 %
exchange correlation : 0.110467E+01 0.200850E-01 7.8 %
local pseudopotentials : 0.130665E-01 0.237573E-03 0.1 %
non-local pseudopotentials : 0.406110E-01 0.738382E-03 0.3 %
structure factors : 0.310550E-02 0.564637E-04 0.0 %
phase factors : 0.119199E-04 0.216726E-06 0.0 %
masking and packing : 0.651454E-01 0.118446E-02 0.5 %
queue fft : 0.327884E+00 0.596152E-02 2.3 %
queue fft (serial) : 0.100903E+00 0.183460E-02 0.7 %
queue fft (message passing): 0.221465E+00 0.402663E-02 1.6 %
non-local psp FFM : 0.277713E-01 0.504932E-03 0.2 %
non-local psp FMF : 0.652099E-02 0.118563E-03 0.0 %
non-local psp FFM A : 0.444712E-02 0.808568E-04 0.0 %
non-local psp FFM B : 0.284029E-02 0.516416E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:28:25 2021 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -5.31903317 -2.4D-04 0.00052 0.00052 0.01530 0.02649 74.9
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 1.62796 -0.00052
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:28:25 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:28:36 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033941E+01 -0.51886E-07 0.39091E-06
20 -0.5319033979E+01 -0.38082E-07 0.42041E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:28:37 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033979E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869314578E+01 ( -0.62310E+00/electron)
hartree energy : 0.6894367613E+01 ( 0.22981E+01/electron)
exc-corr energy : -0.1778033431E+01 ( -0.59268E+00/electron)
ion-ion energy : 0.2922807488E+01 ( 0.14614E+01/ion)
kinetic (planewave) : 0.2876763435E+01 ( 0.95892E+00/electron)
V_local (planewave) : -0.1664309990E+02 ( -0.55477E+01/electron)
V_nl (planewave) : 0.4081608199E+00 ( 0.13605E+00/electron)
V_Coul (planewave) : 0.1378873523E+02 ( 0.45962E+01/electron)
V_xc. (planewave) : -0.2299874154E+01 ( -0.76662E+00/electron)
Virial Coefficient : -0.1649797809E+01
orbital energies:
-0.1913945E+00 ( -5.208eV)
-0.2667384E+00 ( -7.258eV)
-0.4765243E+00 ( -12.967eV)
Total PSPW energy : -0.5319033979E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.104487E+02
main loop : 0.167786E+01
epilogue : 0.362794E+00
total : 0.124894E+02
cputime/step: 0.621430E-01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.126677E+02 0.469174E+00 100.0 %
i/o time : 0.105724E+01 0.391569E-01 8.3 %
FFTs : 0.105157E+01 0.389470E-01 8.3 %
dot products : 0.182903E-01 0.677420E-03 0.1 %
geodesic : 0.243416E-01 0.901539E-03 0.2 %
ffm_dgemm : 0.269511E-02 0.998190E-04 0.0 %
fmf_dgemm : 0.131920E-01 0.488594E-03 0.1 %
mmm_dgemm : 0.182866E-03 0.677282E-05 0.0 %
m_diagonalize : 0.354279E-03 0.131214E-04 0.0 %
exchange correlation : 0.543767E+00 0.201395E-01 4.3 %
local pseudopotentials : 0.503302E-02 0.186408E-03 0.0 %
non-local pseudopotentials : 0.198364E-01 0.734682E-03 0.2 %
structure factors : 0.152366E-02 0.564320E-04 0.0 %
phase factors : 0.905891E-05 0.335515E-06 0.0 %
masking and packing : 0.340107E-01 0.125966E-02 0.3 %
queue fft : 0.159829E+00 0.591960E-02 1.3 %
queue fft (serial) : 0.494621E-01 0.183193E-02 0.4 %
queue fft (message passing): 0.107587E+00 0.398470E-02 0.8 %
non-local psp FFM : 0.139954E-01 0.518349E-03 0.1 %
non-local psp FMF : 0.320172E-02 0.118582E-03 0.0 %
non-local psp FFM A : 0.229068E-02 0.848400E-04 0.0 %
non-local psp FFM B : 0.138569E-02 0.513220E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:28:38 2021 <<<
Line search:
step= 1.00 grad=-1.5D-06 hess= 6.7D-07 energy= -5.319034 mode=downhill
new step= 1.11 predicted energy= -5.319034
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 B 5.0000 -0.81481011 0.00000000 0.00000000
2 B 5.0000 0.81481011 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 8.1181068988
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:28:38 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:28:49 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033913E+01 -0.30080E-07 0.92568E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:28:49 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033913E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869040589E+01 ( -0.62301E+00/electron)
hartree energy : 0.6894351651E+01 ( 0.22981E+01/electron)
exc-corr energy : -0.1778030818E+01 ( -0.59268E+00/electron)
ion-ion energy : 0.2922518484E+01 ( 0.14613E+01/ion)
kinetic (planewave) : 0.2876753981E+01 ( 0.95892E+00/electron)
V_local (planewave) : -0.1664278881E+02 ( -0.55476E+01/electron)
V_nl (planewave) : 0.4081616010E+00 ( 0.13605E+00/electron)
V_Coul (planewave) : 0.1378870330E+02 ( 0.45962E+01/electron)
V_xc. (planewave) : -0.2299870660E+01 ( -0.76662E+00/electron)
Virial Coefficient : -0.1649704702E+01
orbital energies:
-0.1913450E+00 ( -5.207eV)
-0.2667403E+00 ( -7.258eV)
-0.4764351E+00 ( -12.965eV)
Total PSPW energy : -0.5319033913E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 B ( 0.000494 0.000003 -0.000001 )
2 B ( -0.000494 -0.000003 0.000001 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.699341E-03
|F|/nion = 0.349670E-03
max|Fatom|= 0.494508E-03 ( 0.025eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.101007E+02
main loop : 0.404000E+00
epilogue : 0.346770E+00
total : 0.108515E+02
cputime/step: 0.808000E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.110284E+02 0.220568E+01 100.0 %
i/o time : 0.103393E+01 0.206786E+00 9.4 %
FFTs : 0.202928E+00 0.405856E-01 1.8 %
dot products : 0.603715E-02 0.120743E-02 0.1 %
geodesic : 0.233078E-02 0.466156E-03 0.0 %
ffm_dgemm : 0.269178E-03 0.538355E-04 0.0 %
fmf_dgemm : 0.139688E-02 0.279376E-03 0.0 %
mmm_dgemm : 0.219345E-04 0.438690E-05 0.0 %
m_diagonalize : 0.553121E-04 0.110624E-04 0.0 %
exchange correlation : 0.101942E+00 0.203884E-01 0.9 %
local pseudopotentials : 0.133271E-01 0.266542E-02 0.1 %
non-local pseudopotentials : 0.495815E-02 0.991631E-03 0.0 %
structure factors : 0.487789E-03 0.975579E-04 0.0 %
phase factors : 0.977516E-05 0.195503E-05 0.0 %
masking and packing : 0.898545E-02 0.179709E-02 0.1 %
queue fft : 0.294275E-01 0.588551E-02 0.3 %
queue fft (serial) : 0.919095E-02 0.183819E-02 0.1 %
queue fft (message passing): 0.197545E-01 0.395091E-02 0.2 %
non-local psp FFM : 0.293398E-02 0.586797E-03 0.0 %
non-local psp FMF : 0.595331E-03 0.119066E-03 0.0 %
non-local psp FFM A : 0.476828E-03 0.953656E-04 0.0 %
non-local psp FFM B : 0.259398E-03 0.518797E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:28:49 2021 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -5.31903391 -7.4D-07 0.00049 0.00049 0.00091 0.00157 99.4
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 1.62962 0.00049
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:28:50 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:29:00 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033864E+01 -0.63784E-07 0.54175E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:29:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033864E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869903435E+01 ( -0.62330E+00/electron)
hartree energy : 0.6894975363E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778143323E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923971350E+01 ( 0.14620E+01/ion)
kinetic (planewave) : 0.2877146325E+01 ( 0.95905E+00/electron)
V_local (planewave) : -0.1664511232E+02 ( -0.55484E+01/electron)
V_nl (planewave) : 0.4081287419E+00 ( 0.13604E+00/electron)
V_Coul (planewave) : 0.1378995073E+02 ( 0.45967E+01/electron)
V_xc. (planewave) : -0.2300016908E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649916002E+01
orbital energies:
-0.1915121E+00 ( -5.211eV)
-0.2667141E+00 ( -7.258eV)
-0.4767255E+00 ( -12.972eV)
Total PSPW energy : -0.5319033864E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.103522E+02
main loop : 0.788035E+00
epilogue : 0.350692E+00
total : 0.114909E+02
cputime/step: 0.656696E-01 ( 12 evalulations, 5 linesearches)
Time spent doing total step percent
total time : 0.116689E+02 0.972409E+00 100.0 %
i/o time : 0.104268E+01 0.868901E-01 8.9 %
FFTs : 0.472783E+00 0.393986E-01 4.1 %
dot products : 0.839273E-02 0.699394E-03 0.1 %
geodesic : 0.106506E-01 0.887552E-03 0.1 %
ffm_dgemm : 0.126363E-02 0.105303E-03 0.0 %
fmf_dgemm : 0.571339E-02 0.476116E-03 0.0 %
mmm_dgemm : 0.779629E-04 0.649691E-05 0.0 %
m_diagonalize : 0.178093E-03 0.148411E-04 0.0 %
exchange correlation : 0.242607E+00 0.202173E-01 2.1 %
local pseudopotentials : 0.503206E-02 0.419339E-03 0.0 %
non-local pseudopotentials : 0.883985E-02 0.736654E-03 0.1 %
structure factors : 0.757424E-03 0.631187E-04 0.0 %
phase factors : 0.112057E-04 0.933806E-06 0.0 %
masking and packing : 0.166863E-01 0.139052E-02 0.1 %
queue fft : 0.712307E-01 0.593589E-02 0.6 %
queue fft (serial) : 0.220347E-01 0.183623E-02 0.2 %
queue fft (message passing): 0.479281E-01 0.399401E-02 0.4 %
non-local psp FFM : 0.622440E-02 0.518700E-03 0.1 %
non-local psp FMF : 0.142765E-02 0.118971E-03 0.0 %
non-local psp FFM A : 0.103877E-02 0.865642E-04 0.0 %
non-local psp FFM B : 0.601054E-03 0.500879E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:29:01 2021 <<<
Line search:
step= 1.00 grad=-7.6D-07 hess= 8.1D-07 energy= -5.319034 mode=accept
new step= 1.00 predicted energy= -5.319034
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 B 5.0000 -0.81440525 0.00000000 0.00000000
2 B 5.0000 0.81440525 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 8.1221426395
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:29:02 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:29:12 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033884E+01 -0.20642E-07 0.64577E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:29:13 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033884E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869892197E+01 ( -0.62330E+00/electron)
hartree energy : 0.6894987306E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778145684E+01 ( -0.59272E+00/electron)
ion-ion energy : 0.2923971350E+01 ( 0.14620E+01/ion)
kinetic (planewave) : 0.2877154559E+01 ( 0.95905E+00/electron)
V_local (planewave) : -0.1664513008E+02 ( -0.55484E+01/electron)
V_nl (planewave) : 0.4081286634E+00 ( 0.13604E+00/electron)
V_Coul (planewave) : 0.1378997461E+02 ( 0.45967E+01/electron)
V_xc. (planewave) : -0.2300019953E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649910236E+01
orbital energies:
-0.1915102E+00 ( -5.211eV)
-0.2667131E+00 ( -7.258eV)
-0.4767228E+00 ( -12.972eV)
Total PSPW energy : -0.5319033884E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 B ( -0.000353 0.000003 -0.000001 )
2 B ( 0.000353 -0.000003 0.000001 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.498835E-03
|F|/nion = 0.249417E-03
max|Fatom|= 0.352729E-03 ( 0.018eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.104418E+02
main loop : 0.411236E+00
epilogue : 0.343822E+00
total : 0.111969E+02
cputime/step: 0.822472E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.113741E+02 0.227482E+01 100.0 %
i/o time : 0.114228E+01 0.228455E+00 10.0 %
FFTs : 0.210725E+00 0.421451E-01 1.9 %
dot products : 0.530735E-02 0.106147E-02 0.0 %
geodesic : 0.236297E-02 0.472593E-03 0.0 %
ffm_dgemm : 0.267269E-03 0.534538E-04 0.0 %
fmf_dgemm : 0.141452E-02 0.282905E-03 0.0 %
mmm_dgemm : 0.200272E-04 0.400543E-05 0.0 %
m_diagonalize : 0.567416E-04 0.113483E-04 0.0 %
exchange correlation : 0.106488E+00 0.212976E-01 0.9 %
local pseudopotentials : 0.130875E-01 0.261750E-02 0.1 %
non-local pseudopotentials : 0.433922E-02 0.867844E-03 0.0 %
structure factors : 0.488264E-03 0.976528E-04 0.0 %
phase factors : 0.100136E-04 0.200272E-05 0.0 %
masking and packing : 0.979106E-02 0.195821E-02 0.1 %
queue fft : 0.295384E-01 0.590768E-02 0.3 %
queue fft (serial) : 0.918452E-02 0.183690E-02 0.1 %
queue fft (message passing): 0.198785E-01 0.397570E-02 0.2 %
non-local psp FFM : 0.219608E-02 0.439216E-03 0.0 %
non-local psp FMF : 0.596046E-03 0.119209E-03 0.0 %
non-local psp FFM A : 0.354995E-03 0.709991E-04 0.0 %
non-local psp FFM B : 0.240804E-03 0.481608E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:29:13 2021 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -5.31903388 2.9D-08 0.00035 0.00035 0.00044 0.00077 123.3
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 1.62881 -0.00035
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:29:14 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:29:24 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033887E+01 -0.99991E-07 0.69939E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:29:24 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033887E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869319034E+01 ( -0.62311E+00/electron)
hartree energy : 0.6894953707E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778140627E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923366310E+01 ( 0.14617E+01/ion)
kinetic (planewave) : 0.2877134282E+01 ( 0.95904E+00/electron)
V_local (planewave) : -0.1664447664E+02 ( -0.55482E+01/electron)
V_nl (planewave) : 0.4081290765E+00 ( 0.13604E+00/electron)
V_Coul (planewave) : 0.1378990741E+02 ( 0.45966E+01/electron)
V_xc. (planewave) : -0.2300013170E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649715603E+01
orbital energies:
-0.1914062E+00 ( -5.208eV)
-0.2667157E+00 ( -7.258eV)
-0.4765376E+00 ( -12.967eV)
Total PSPW energy : -0.5319033887E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.103094E+02
main loop : 0.313032E+00
epilogue : 0.353957E+00
total : 0.109763E+02
cputime/step: 0.782580E-01 ( 4 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.111548E+02 0.278870E+01 100.0 %
i/o time : 0.105511E+01 0.263777E+00 9.5 %
FFTs : 0.164853E+00 0.412133E-01 1.5 %
dot products : 0.298164E-02 0.745411E-03 0.0 %
geodesic : 0.173998E-02 0.434994E-03 0.0 %
ffm_dgemm : 0.250104E-03 0.625260E-04 0.0 %
fmf_dgemm : 0.106525E-02 0.266311E-03 0.0 %
mmm_dgemm : 0.169277E-04 0.423193E-05 0.0 %
m_diagonalize : 0.579347E-04 0.144837E-04 0.0 %
exchange correlation : 0.797341E-01 0.199335E-01 0.7 %
local pseudopotentials : 0.503683E-02 0.125921E-02 0.0 %
non-local pseudopotentials : 0.351119E-02 0.877798E-03 0.0 %
structure factors : 0.355234E-03 0.888084E-04 0.0 %
phase factors : 0.121583E-04 0.303959E-05 0.0 %
masking and packing : 0.805038E-02 0.201259E-02 0.1 %
queue fft : 0.231981E-01 0.579953E-02 0.2 %
queue fft (serial) : 0.753588E-02 0.188397E-02 0.1 %
queue fft (message passing): 0.152520E-01 0.381301E-02 0.1 %
non-local psp FFM : 0.261498E-02 0.653744E-03 0.0 %
non-local psp FMF : 0.481367E-03 0.120342E-03 0.0 %
non-local psp FFM A : 0.345937E-03 0.864843E-04 0.0 %
non-local psp FFM B : 0.209332E-03 0.523329E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:29:25 2021 <<<
Line search:
step= 1.00 grad=-2.2D-07 hess= 2.2D-07 energy= -5.319034 mode=accept
new step= 1.00 predicted energy= -5.319034
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 B 5.0000 -0.81457381 0.00000000 0.00000000
2 B 5.0000 0.81457381 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 8.1204619724
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:29:25 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:29:36 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033940E+01 -0.53012E-07 0.36436E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:29:36 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033940E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869326227E+01 ( -0.62311E+00/electron)
hartree energy : 0.6894946182E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778139414E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923366310E+01 ( 0.14617E+01/ion)
kinetic (planewave) : 0.2877129917E+01 ( 0.95904E+00/electron)
V_local (planewave) : -0.1664446751E+02 ( -0.55482E+01/electron)
V_nl (planewave) : 0.4081305710E+00 ( 0.13604E+00/electron)
V_Coul (planewave) : 0.1378989236E+02 ( 0.45966E+01/electron)
V_xc. (planewave) : -0.2300011573E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649719088E+01
orbital energies:
-0.1914073E+00 ( -5.208eV)
-0.2667157E+00 ( -7.258eV)
-0.4765401E+00 ( -12.967eV)
Total PSPW energy : -0.5319033940E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 B ( 0.000392 0.000003 -0.000001 )
2 B ( -0.000392 -0.000003 0.000001 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.554063E-03
|F|/nion = 0.277032E-03
max|Fatom|= 0.391782E-03 ( 0.020eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.101756E+02
main loop : 0.404932E+00
epilogue : 0.340809E+00
total : 0.109213E+02
cputime/step: 0.809864E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.111005E+02 0.222010E+01 100.0 %
i/o time : 0.103674E+01 0.207348E+00 9.3 %
FFTs : 0.203050E+00 0.406099E-01 1.8 %
dot products : 0.564519E-02 0.112904E-02 0.1 %
geodesic : 0.240087E-02 0.480175E-03 0.0 %
ffm_dgemm : 0.345709E-03 0.691418E-04 0.0 %
fmf_dgemm : 0.137614E-02 0.275227E-03 0.0 %
mmm_dgemm : 0.216961E-04 0.433922E-05 0.0 %
m_diagonalize : 0.562648E-04 0.112530E-04 0.0 %
exchange correlation : 0.100389E+00 0.200779E-01 0.9 %
local pseudopotentials : 0.130942E-01 0.261884E-02 0.1 %
non-local pseudopotentials : 0.450087E-02 0.900173E-03 0.0 %
structure factors : 0.487315E-03 0.974629E-04 0.0 %
phase factors : 0.121593E-04 0.243187E-05 0.0 %
masking and packing : 0.902597E-02 0.180519E-02 0.1 %
queue fft : 0.297210E-01 0.594420E-02 0.3 %
queue fft (serial) : 0.920121E-02 0.184024E-02 0.1 %
queue fft (message passing): 0.200137E-01 0.400274E-02 0.2 %
non-local psp FFM : 0.250125E-02 0.500251E-03 0.0 %
non-local psp FMF : 0.597239E-03 0.119448E-03 0.0 %
non-local psp FFM A : 0.404826E-03 0.809651E-04 0.0 %
non-local psp FFM B : 0.271557E-03 0.543114E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:29:36 2021 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -5.31903394 -5.6D-08 0.00039 0.00039 0.00018 0.00032 146.4
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.62915 0.00039
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:29:37 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:29:47 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033989E+01 -0.69151E-08 0.12671E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:29:47 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033989E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869642587E+01 ( -0.62321E+00/electron)
hartree energy : 0.6894948357E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778139959E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923684669E+01 ( 0.14618E+01/ion)
kinetic (planewave) : 0.2877131958E+01 ( 0.95904E+00/electron)
V_local (planewave) : -0.1664479370E+02 ( -0.55483E+01/electron)
V_nl (planewave) : 0.4081346873E+00 ( 0.13604E+00/electron)
V_Coul (planewave) : 0.1378989671E+02 ( 0.45966E+01/electron)
V_xc. (planewave) : -0.2300012246E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649828584E+01
orbital energies:
-0.1914643E+00 ( -5.210eV)
-0.2667137E+00 ( -7.258eV)
-0.4766433E+00 ( -12.970eV)
Total PSPW energy : -0.5319033989E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.102482E+02
main loop : 0.391615E+00
epilogue : 0.343498E+00
total : 0.109833E+02
cputime/step: 0.783230E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.111601E+02 0.223202E+01 100.0 %
i/o time : 0.103294E+01 0.206587E+00 9.3 %
FFTs : 0.209344E+00 0.418688E-01 1.9 %
dot products : 0.315449E-02 0.630899E-03 0.0 %
geodesic : 0.242090E-02 0.484180E-03 0.0 %
ffm_dgemm : 0.371935E-03 0.743870E-04 0.0 %
fmf_dgemm : 0.137661E-02 0.275323E-03 0.0 %
mmm_dgemm : 0.197887E-04 0.395775E-05 0.0 %
m_diagonalize : 0.600795E-04 0.120159E-04 0.0 %
exchange correlation : 0.100796E+00 0.201591E-01 0.9 %
local pseudopotentials : 0.504208E-02 0.100842E-02 0.0 %
non-local pseudopotentials : 0.362182E-02 0.724363E-03 0.0 %
structure factors : 0.362863E-03 0.725726E-04 0.0 %
phase factors : 0.119209E-04 0.238419E-05 0.0 %
masking and packing : 0.941508E-02 0.188302E-02 0.1 %
queue fft : 0.308597E-01 0.617194E-02 0.3 %
queue fft (serial) : 0.915162E-02 0.183032E-02 0.1 %
queue fft (message passing): 0.211936E-01 0.423873E-02 0.2 %
non-local psp FFM : 0.252510E-02 0.505019E-03 0.0 %
non-local psp FMF : 0.591993E-03 0.118399E-03 0.0 %
non-local psp FFM A : 0.396959E-03 0.793918E-04 0.0 %
non-local psp FFM B : 0.258925E-03 0.517849E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:29:48 2021 <<<
Line search:
step= 1.00 grad=-1.3D-07 hess= 8.2D-08 energy= -5.319034 mode=accept
new step= 1.00 predicted energy= -5.319034
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 B 5.0000 -0.81448511 0.00000000 0.00000000
2 B 5.0000 0.81448511 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 8.1213463015
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:29:48 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:29:59 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033992E+01 -0.33290E-08 0.80583E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:29:59 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033992E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869640333E+01 ( -0.62321E+00/electron)
hartree energy : 0.6894950761E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778140538E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923684669E+01 ( 0.14618E+01/ion)
kinetic (planewave) : 0.2877133972E+01 ( 0.95904E+00/electron)
V_local (planewave) : -0.1664479812E+02 ( -0.55483E+01/electron)
V_nl (planewave) : 0.4081352614E+00 ( 0.13605E+00/electron)
V_Coul (planewave) : 0.1378990152E+02 ( 0.45966E+01/electron)
V_xc. (planewave) : -0.2300012971E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649827346E+01
orbital energies:
-0.1914639E+00 ( -5.210eV)
-0.2667134E+00 ( -7.258eV)
-0.4766429E+00 ( -12.970eV)
Total PSPW energy : -0.5319033992E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 B ( -0.000139 0.000003 -0.000001 )
2 B ( 0.000139 -0.000003 0.000001 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.197298E-03
|F|/nion = 0.986492E-04
max|Fatom|= 0.139511E-03 ( 0.007eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.101702E+02
main loop : 0.402655E+00
epilogue : 0.356278E+00
total : 0.109291E+02
cputime/step: 0.805310E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.111080E+02 0.222161E+01 100.0 %
i/o time : 0.105137E+01 0.210275E+00 9.5 %
FFTs : 0.201112E+00 0.402224E-01 1.8 %
dot products : 0.560419E-02 0.112084E-02 0.1 %
geodesic : 0.238204E-02 0.476408E-03 0.0 %
ffm_dgemm : 0.331166E-03 0.662333E-04 0.0 %
fmf_dgemm : 0.137495E-02 0.274989E-03 0.0 %
mmm_dgemm : 0.197887E-04 0.395775E-05 0.0 %
m_diagonalize : 0.569810E-04 0.113962E-04 0.0 %
exchange correlation : 0.100006E+00 0.200011E-01 0.9 %
local pseudopotentials : 0.130553E-01 0.261106E-02 0.1 %
non-local pseudopotentials : 0.458789E-02 0.917578E-03 0.0 %
structure factors : 0.490891E-03 0.981782E-04 0.0 %
phase factors : 0.119199E-04 0.238399E-05 0.0 %
masking and packing : 0.889151E-02 0.177830E-02 0.1 %
queue fft : 0.305476E-01 0.610952E-02 0.3 %
queue fft (serial) : 0.917140E-02 0.183428E-02 0.1 %
queue fft (message passing): 0.208606E-01 0.417211E-02 0.2 %
non-local psp FFM : 0.255967E-02 0.511933E-03 0.0 %
non-local psp FMF : 0.594616E-03 0.118923E-03 0.0 %
non-local psp FFM A : 0.432482E-03 0.864965E-04 0.0 %
non-local psp FFM B : 0.273465E-03 0.546930E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:29:59 2021 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -5.31903399 -5.2D-08 0.00014 0.00014 0.00010 0.00017 169.4
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 1.62897 -0.00014
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -5.31903399 -5.2D-08 0.00014 0.00014 0.00010 0.00017 169.4
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 1.62897 -0.00014
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 B 5.0000 -0.81448511 0.00000000 0.00000000
2 B 5.0000 0.81448511 0.00000000 0.00000000
Atomic Mass
-----------
B 11.009310
Effective nuclear repulsion energy (a.u.) 8.1213463015
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
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 1.62897 -0.02703
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 B | 1 B | 3.07831 | 1.62897
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 157.9s wall: 167.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:30:00 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:30:11 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033995E+01 -0.23644E-08 0.47453E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:30:11 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033995E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869638192E+01 ( -0.62321E+00/electron)
hartree energy : 0.6894953043E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778141088E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923684669E+01 ( 0.14618E+01/ion)
kinetic (planewave) : 0.2877135794E+01 ( 0.95905E+00/electron)
V_local (planewave) : -0.1664480217E+02 ( -0.55483E+01/electron)
V_nl (planewave) : 0.4081357541E+00 ( 0.13605E+00/electron)
V_Coul (planewave) : 0.1378990609E+02 ( 0.45966E+01/electron)
V_xc. (planewave) : -0.2300013659E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649826190E+01
orbital energies:
-0.1914635E+00 ( -5.210eV)
-0.2667131E+00 ( -7.258eV)
-0.4766425E+00 ( -12.970eV)
Total PSPW energy : -0.5319033995E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.106774E+02
main loop : 0.369510E+00
epilogue : 0.343905E+00
total : 0.113908E+02
cputime/step: 0.739020E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.115664E+02 0.231327E+01 100.0 %
i/o time : 0.115649E+01 0.231298E+00 10.0 %
FFTs : 0.205493E+00 0.410985E-01 1.8 %
dot products : 0.252554E-02 0.505108E-03 0.0 %
geodesic : 0.227189E-02 0.454378E-03 0.0 %
ffm_dgemm : 0.253680E-03 0.507361E-04 0.0 %
fmf_dgemm : 0.136398E-02 0.272796E-03 0.0 %
mmm_dgemm : 0.202656E-04 0.405312E-05 0.0 %
m_diagonalize : 0.541190E-04 0.108238E-04 0.0 %
exchange correlation : 0.101076E+00 0.202152E-01 0.9 %
local pseudopotentials : 0.492287E-02 0.984573E-03 0.0 %
non-local pseudopotentials : 0.327325E-02 0.654650E-03 0.0 %
structure factors : 0.386465E-03 0.772929E-04 0.0 %
phase factors : 0.119209E-04 0.238419E-05 0.0 %
masking and packing : 0.804703E-02 0.160941E-02 0.1 %
queue fft : 0.288949E-01 0.577898E-02 0.2 %
queue fft (serial) : 0.915472E-02 0.183094E-02 0.1 %
queue fft (message passing): 0.192379E-01 0.384758E-02 0.2 %
non-local psp FFM : 0.217224E-02 0.434447E-03 0.0 %
non-local psp FMF : 0.590563E-03 0.118113E-03 0.0 %
non-local psp FFM A : 0.390521E-03 0.781041E-04 0.0 %
non-local psp FFM B : 0.253676E-03 0.507353E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 13:30:11 2021 <<<
Saving state for pspw with suffix hess
/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 181.8 date: Sat Nov 20 13:30:12 2021
Fixed ion positions: 2
Total PSPW energy : -0.5319022435E+01
== Timing ==
cputime in seconds
prologue : 0.105069E+02
main loop : 0.241841E+01
epilogue : 0.346736E+00
total : 0.132721E+02
cputime/step: 0.620106E-01 ( 39 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:30:26 2021 <<<
atom: 1 xyz: 1(-) wall time: 196.0 date: Sat Nov 20 13:30:26 2021
Fixed ion positions: 2
Total PSPW energy : -0.5319025422E+01
== Timing ==
cputime in seconds
prologue : 0.105335E+02
main loop : 0.241772E+01
epilogue : 0.368254E+00
total : 0.133195E+02
cputime/step: 0.619929E-01 ( 39 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:30:40 2021 <<<
atom: 1 xyz: 2(+) wall time: 209.9 date: Sat Nov 20 13:30:40 2021
Fixed ion positions: 2
Total PSPW energy : -0.5319033168E+01
== Timing ==
cputime in seconds
prologue : 0.106279E+02
main loop : 0.267290E+01
epilogue : 0.348666E+00
total : 0.136495E+02
cputime/step: 0.621605E-01 ( 43 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:30:54 2021 <<<
atom: 1 xyz: 2(-) wall time: 224.2 date: Sat Nov 20 13:30:54 2021
Fixed ion positions: 2
Total PSPW energy : -0.5319033163E+01
== Timing ==
cputime in seconds
prologue : 0.106000E+02
main loop : 0.266107E+01
epilogue : 0.350954E+00
total : 0.136121E+02
cputime/step: 0.618853E-01 ( 43 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:31:08 2021 <<<
atom: 1 xyz: 3(+) wall time: 238.4 date: Sat Nov 20 13:31:09 2021
Fixed ion positions: 2
Total PSPW energy : -0.5319033634E+01
== Timing ==
cputime in seconds
prologue : 0.105622E+02
main loop : 0.263592E+01
epilogue : 0.358069E+00
total : 0.135562E+02
cputime/step: 0.642908E-01 ( 41 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:31:23 2021 <<<
atom: 1 xyz: 3(-) wall time: 252.6 date: Sat Nov 20 13:31:23 2021
Fixed ion positions: 2
Total PSPW energy : -0.5319033698E+01
== Timing ==
cputime in seconds
prologue : 0.104213E+02
main loop : 0.253866E+01
epilogue : 0.356087E+00
total : 0.133161E+02
cputime/step: 0.619185E-01 ( 41 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:31:36 2021 <<<
atom: 2 xyz: 1(+) wall time: 266.6 date: Sat Nov 20 13:31:37 2021
Total PSPW energy : -0.5319025422E+01
== Timing ==
cputime in seconds
prologue : 0.104734E+02
main loop : 0.241902E+01
epilogue : 0.391923E+00
total : 0.132843E+02
cputime/step: 0.620262E-01 ( 39 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:31:50 2021 <<<
atom: 2 xyz: 1(-) wall time: 280.5 date: Sat Nov 20 13:31:51 2021
Total PSPW energy : -0.5319022435E+01
== Timing ==
cputime in seconds
prologue : 0.104933E+02
main loop : 0.242617E+01
epilogue : 0.348177E+00
total : 0.132677E+02
cputime/step: 0.622094E-01 ( 39 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:32:04 2021 <<<
atom: 2 xyz: 2(+) wall time: 294.4 date: Sat Nov 20 13:32:05 2021
Total PSPW energy : -0.5319033147E+01
== Timing ==
cputime in seconds
prologue : 0.105616E+02
main loop : 0.267001E+01
epilogue : 0.352083E+00
total : 0.135837E+02
cputime/step: 0.620933E-01 ( 43 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:32:19 2021 <<<
atom: 2 xyz: 2(-) wall time: 308.6 date: Sat Nov 20 13:32:19 2021
Total PSPW energy : -0.5319033184E+01
== Timing ==
cputime in seconds
prologue : 0.105974E+02
main loop : 0.266141E+01
epilogue : 0.346079E+00
total : 0.136049E+02
cputime/step: 0.618933E-01 ( 43 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:32:33 2021 <<<
atom: 2 xyz: 3(+) wall time: 322.8 date: Sat Nov 20 13:32:33 2021
Total PSPW energy : -0.5319033643E+01
== Timing ==
cputime in seconds
prologue : 0.104184E+02
main loop : 0.253823E+01
epilogue : 0.348348E+00
total : 0.133050E+02
cputime/step: 0.619081E-01 ( 41 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:32:47 2021 <<<
atom: 2 xyz: 3(-) wall time: 336.8 date: Sat Nov 20 13:32:47 2021
Total PSPW energy : -0.5319033689E+01
== Timing ==
cputime in seconds
prologue : 0.104087E+02
main loop : 0.253746E+01
epilogue : 0.347775E+00
total : 0.132940E+02
cputime/step: 0.618892E-01 ( 41 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 13:33:01 2021 <<<
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.2017 0.0000 0.0000 -0.1997 0.0000 0.0000
2 0.0000 0.0170 -0.0047 -0.0000 -0.0250 0.0085
3 0.0000 -0.0047 0.0069 -0.0000 0.0078 0.0009
4 -0.1997 -0.0000 -0.0000 0.2017 -0.0000 -0.0000
5 0.0000 -0.0250 0.0078 -0.0000 0.0170 -0.0047
6 0.0000 0.0085 0.0009 -0.0000 -0.0047 0.0069
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1420 [ 0.6821]
d_dipole_x/ = -0.0001 [ -0.0004]
d_dipole_x/ = -0.0002 [ -0.0012]
d_dipole_x/ = 0.1420 [ 0.6821]
d_dipole_x/ = 0.0001 [ 0.0003]
d_dipole_x/ = 0.0002 [ 0.0010]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.0038 [ -0.0182]
d_dipole_y/ = 0.0280 [ 0.1344]
d_dipole_y/ = 0.0000 [ 0.0001]
d_dipole_y/ = -0.0038 [ -0.0181]
d_dipole_y/ = 0.0280 [ 0.1344]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0001 [ -0.0005]
d_dipole_z/ = 0.0198 [ 0.0951]
d_dipole_z/ = 0.1676 [ 0.8048]
d_dipole_z/ = 0.0001 [ 0.0004]
d_dipole_z/ = 0.0198 [ 0.0952]
d_dipole_z/ = 0.1676 [ 0.8048]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.fd_ddipole
Deleting state for pspw with suffix hess
/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.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
--------------------------------------------------------------------------
B 1 -1.5391537D+00 0.0000000D+00 0.0000000D+00 1.1009310D+01
B 2 1.5391537D+00 0.0000000D+00 0.0000000D+00 1.1009310D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.83204D+01
2 1.64669D-04 1.54060D+00
3 6.13113D-04 -4.23439D-01 6.28812D-01
4 -1.81430D+01 -1.81965D-04 -4.56251D-04 1.83204D+01
5 1.40803D-04 -2.27332D+00 7.12399D-01 -1.81130D-05 1.54061D+00
6 4.75910D-04 7.74242D-01 8.29932D-02 -3.67677D-04 -4.23441D-01 6.28833D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -145.52 67.61 68.46 143.49 332.67 981.60
1 -0.00001 -0.00002 -0.21311 0.00004 -0.00000 -0.21311
2 0.21032 0.05819 -0.00000 0.04258 0.20347 -0.00000
3 -0.03764 0.20316 0.00004 0.21012 -0.06316 -0.00001
4 -0.00000 -0.00001 -0.21311 0.00006 -0.00000 0.21311
5 0.20646 -0.07181 0.00001 0.04557 -0.20241 -0.00000
6 -0.05054 -0.20252 0.00006 0.20686 0.06687 -0.00001
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -145.518 || -0.000 -0.019 -0.031
2 67.610 || -0.001 0.000 -0.001
3 68.457 || -0.291 0.000 0.000
4 143.494 || 0.000 0.054 0.344
5 332.666 || -0.000 0.000 0.003
6 981.596 || -0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -145.518 || 0.000059 0.001 0.057 0.393
2 67.610 || 0.000000 0.000 0.000 0.000
3 68.457 || 0.003663 0.085 3.571 24.477
4 143.494 || 0.005257 0.121 5.125 35.126
5 332.666 || 0.000000 0.000 0.000 0.003
6 981.596 || 0.000000 0.000 0.000 0.000
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:3.0935D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.82317D+01
2 -1.92345D-20 0.00000D+00
3 -3.84689D-20 0.00000D+00 0.00000D+00
4 -1.82317D+01 0.00000D+00 1.53876D-19 1.82317D+01
5 -4.80862D-20 0.00000D+00 -1.57569D-16 3.84689D-20 0.00000D+00
6 -1.92345D-19 1.57569D-16 0.00000D+00 1.53876D-19 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 52.161979395123 0.000000000000
0.000000000000 0.000000000000 52.161979395123
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 1.154101 cm-1 ( 1.660456 K)
C= 1.154101 cm-1 ( 1.660456 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 1.403 kcal/mol ( 0.002235 au)
Thermal correction to Energy = 2.908 kcal/mol ( 0.004634 au)
Thermal correction to Enthalpy = 3.500 kcal/mol ( 0.005578 au)
Total Entropy = 47.589 cal/mol-K
- Translational = 35.191 cal/mol-K (mol. weight = 22.0186)
- Rotational = 12.296 cal/mol-K (symmetry # = 1)
- Vibrational = 0.101 cal/mol-K
Cv (constant volume heat capacity) = 5.363 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.398 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 0.00 981.60
1 0.21311 0.00000 0.00000 0.00000 0.00000 -0.21311
2 0.00000 0.21311 0.00000 0.00000 0.21311 0.00000
3 0.00000 0.00000 0.21311 0.21311 0.00000 0.00000
4 0.21311 0.00000 0.00000 0.00000 0.00000 0.21311
5 0.00000 0.00000 0.21311 -0.21311 0.00000 0.00000
6 0.00000 -0.21311 0.00000 0.00000 0.21311 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.291 -0.000 -0.000
2 -0.000 || -0.000 -0.033 -0.151
3 -0.000 || -0.000 0.025 0.192
4 0.000 || -0.000 0.033 0.151
5 0.000 || 0.000 0.025 0.192
6 981.596 || -0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.003663 0.085 3.571 24.477
2 -0.000 || 0.001037 0.024 1.011 6.932
3 -0.000 || 0.001621 0.037 1.581 10.833
4 0.000 || 0.001037 0.024 1.011 6.929
5 0.000 || 0.001621 0.037 1.580 10.828
6 981.596 || 0.000000 0.000 0.000 0.000
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 171.6s wall: 181.6s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:33:01 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: B valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 1.100 0.900 1.100
total charge: 0.000
atomic composition:
B : 2
number of electrons: spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 3 ( 3 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 13:33:12 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5319033997E+01 -0.18379E-08 0.37088E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 13:33:12 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 3.00000 down= 3.00000 (real space)
total energy : -0.5319033997E+01 ( -0.26595E+01/ion)
total orbital energy: -0.1869635901E+01 ( -0.62321E+00/electron)
hartree energy : 0.6894955485E+01 ( 0.22983E+01/electron)
exc-corr energy : -0.1778141660E+01 ( -0.59271E+00/electron)
ion-ion energy : 0.2923684669E+01 ( 0.14618E+01/ion)
kinetic (planewave) : 0.2877137666E+01 ( 0.95905E+00/electron)
V_local (planewave) : -0.1664480638E+02 ( -0.55483E+01/electron)
V_nl (planewave) : 0.4081362207E+00 ( 0.13605E+00/electron)
V_Coul (planewave) : 0.1378991097E+02 ( 0.45966E+01/electron)
V_xc. (planewave) : -0.2300014381E+01 ( -0.76667E+00/electron)
Virial Coefficient : -0.1649824971E+01
orbital energies:
-0.1914631E+00 ( -5.210eV)
-0.2667128E+00 ( -7.258eV)
-0.4766421E+00 ( -12.970eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:
pspw-pbe-134331.emovecs
- spin, nalpha, nbeta: 1 8
0
input epsi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.emovecs
orbital 1 current e=-0.202E+00 (error=0.433E-06) iterations 121( 101 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.202E+00 (error=0.886E-07) iterations 11( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.194E+00 (error=0.868E-07) iterations 96( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.443E-01 (error=0.852E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.453E-01 (error=0.992E-07) iterations 105( 14 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.384E-01 (error=0.420E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.388E-01 (error=0.882E-07) iterations 66( 10 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.102E-01 (error=0.577E-06) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.102E-01 (error=0.995E-07) iterations 26( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.253E-01 (error=0.681E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.237E-01 (error=0.104E-05) iterations 121( 23 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.211E-01 (error=0.102E-04) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.208E-01 (error=0.377E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.208E-01 (error=0.986E-07) iterations 32( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.242E-01 (error=0.247E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.238E-01 (error=0.100E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.238E-01 (error=0.530E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.249E-01 (error=0.426E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.240E-01 (error=0.199E-06) iterations 121( 4 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.240E-01 (error=0.995E-07) iterations 4( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.2401058E-01 ( 0.653eV)
0.2380044E-01 ( 0.648eV)
0.2080096E-01 ( 0.566eV)
-0.1022535E-01 ( -0.278eV)
-0.3884050E-01 ( -1.057eV)
-0.4531123E-01 ( -1.233eV)
-0.1935525E+00 ( -5.267eV)
-0.2019165E+00 ( -5.494eV)
output epsi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.emovecs
Total PSPW energy : -0.5319033997E+01
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0001, 0.0003 )
spin down ( -0.0000, 0.0001, 0.0003 )
total ( -0.0000, 0.0001, 0.0003 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0006, -0.0020 ) au
|mu| = 0.0021 au, 0.0053 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
== Timing ==
cputime in seconds
prologue : 0.104448E+02
main loop : 0.142402E+02
epilogue : 0.343822E+00
total : 0.250289E+02
cputime/step: 0.284805E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.252073E+02 0.504146E+01 100.0 %
i/o time : 0.197744E+01 0.395488E+00 7.8 %
FFTs : 0.803249E+01 0.160650E+01 31.9 %
dot products : 0.221808E+01 0.443615E+00 8.8 %
geodesic : 0.232530E-02 0.465059E-03 0.0 %
ffm_dgemm : 0.277045E-03 0.554091E-04 0.0 %
fmf_dgemm : 0.165318E-02 0.330636E-03 0.0 %
mmm_dgemm : 0.200272E-04 0.400543E-05 0.0 %
m_diagonalize : 0.101804E-03 0.203607E-04 0.0 %
exchange correlation : 0.119528E+00 0.239056E-01 0.5 %
local pseudopotentials : 0.488925E-02 0.977850E-03 0.0 %
non-local pseudopotentials : 0.166126E+01 0.332251E+00 6.6 %
structure factors : 0.148412E+00 0.296824E-01 0.6 %
phase factors : 0.109663E-04 0.219325E-05 0.0 %
masking and packing : 0.700354E+00 0.140071E+00 2.8 %
queue fft : 0.295105E-01 0.590210E-02 0.1 %
queue fft (serial) : 0.913541E-02 0.182708E-02 0.0 %
queue fft (message passing): 0.198649E-01 0.397299E-02 0.1 %
non-local psp FFM : 0.105940E+01 0.211881E+00 4.2 %
non-local psp FMF : 0.259915E+00 0.519830E-01 1.0 %
non-local psp FFM A : 0.214503E+00 0.429006E-01 0.9 %
non-local psp FFM B : 0.731931E-01 0.146386E-01 0.3 %
>>> JOB COMPLETED AT Sat Nov 20 13:33:26 2021 <<<
Task times cpu: 23.6s wall: 25.4s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:33:27 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.movecs
number of processors used: 48
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 3 spin down= 3 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 14.3319160938263
>>> JOB COMPLETED AT Sat Nov 20 13:33:41 2021 <<<
Task times cpu: 13.8s wall: 14.4s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 13:33:41 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/people/bylaska/Work/SNWC/tifany-134331-perm/pspw-pbe-134331.emovecs
number of processors used: 48
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 12.1860721111298
>>> JOB COMPLETED AT Sat Nov 20 13:33:53 2021 <<<
Task times cpu: 11.8s wall: 12.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 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 301 19
current total bytes 0 0
maximum total bytes 35529792 8160776
maximum total K-bytes 35530 8161
maximum total M-bytes 36 9
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 378.7s wall: 405.2s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
----------
129 3.154555 6 C s 158 3.155043 7 C s
333 3.123036 15 C s 226 -2.415620 10 C s
265 -2.416303 12 C s 70 1.509700 3 H s
441 -1.321437 23 H s 90 -1.239304 4 C s
187 -1.238881 8 C s 381 -1.237587 17 H s
Vector 49 Occ=0.000000D+00 E= 1.349181D-02
MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.262971 23 H s 109 -1.488321 5 H s
206 -1.487489 9 H s 391 -1.482205 18 H s
411 -1.481858 20 H s 334 -1.442149 15 C px
70 -1.360441 3 H s 22 1.292280 1 Cl s
421 1.282863 21 H s 461 1.283284 25 H s
Vector 50 Occ=0.000000D+00 E= 1.486854D-02
MO Center= 1.1D+00, -1.4D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.589615 14 C s 362 -2.589976 16 C s
189 -2.383165 8 C py 109 -2.314047 5 H s
206 2.314855 9 H s 93 -2.250976 4 C pz
431 -1.868208 22 H s 471 1.868352 26 H s
227 -1.682869 10 C px 90 1.674354 4 C s
Vector 51 Occ=0.000000D+00 E= 2.568138D-02
MO Center= -1.7D+00, -4.8D-02, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.328188 1 Cl s 51 -3.814025 2 C s
52 2.744141 2 C px 333 -2.302957 15 C s
391 -1.752739 18 H s 411 -1.752921 20 H s
23 1.599589 1 Cl px 90 -1.464031 4 C s
187 -1.464146 8 C s 421 -1.200096 21 H s
Vector 52 Occ=0.000000D+00 E= 3.232503D-02
MO Center= 4.0D-01, 2.0D-01, -2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.692674 3 H s 109 -2.249156 5 H s
206 -2.254802 9 H s 54 2.182642 2 C pz
451 2.023420 24 H s 189 1.999008 8 C py
53 -1.959134 2 C py 93 -1.929574 4 C pz
22 -1.851555 1 Cl s 51 1.771406 2 C s
Vector 53 Occ=0.000000D+00 E= 3.293604D-02
MO Center= 7.2D-01, 8.6D-02, -6.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.226826 11 H s 284 -3.226805 13 H s
268 -2.600819 12 C pz 228 -2.463247 10 C py
391 1.957815 18 H s 411 -1.956641 20 H s
92 -1.879558 4 C py 109 -1.886696 5 H s
206 1.879972 9 H s 190 -1.762383 8 C pz
Vector 54 Occ=0.000000D+00 E= 3.775995D-02
MO Center= 9.8D-01, -1.9D-02, 6.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.790884 1 Cl s 52 5.213691 2 C px
441 -4.254900 23 H s 334 3.973989 15 C px
70 -2.821724 3 H s 333 -2.781259 15 C s
245 2.552217 11 H s 284 2.550805 13 H s
268 2.536129 12 C pz 109 -2.506847 5 H s
Vector 55 Occ=0.000000D+00 E= 3.864783D-02
MO Center= 8.0D-01, -5.9D-02, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.318013 5 H s 206 -3.318722 9 H s
421 -2.885555 21 H s 461 2.887531 25 H s
304 2.737743 14 C s 362 -2.738731 16 C s
189 2.673912 8 C py 391 2.565710 18 H s
411 -2.564397 20 H s 93 2.538180 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.240027D-02
MO Center= -7.8D-01, -2.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.395843 1 Cl s 52 3.727388 2 C px
441 1.951696 23 H s 391 1.861165 18 H s
411 1.863295 20 H s 23 1.524896 1 Cl px
431 -1.455006 22 H s 471 -1.454169 26 H s
266 1.226568 12 C px 227 1.206981 10 C px
Vector 57 Occ=0.000000D+00 E= 6.446454D-02
MO Center= 1.8D+00, 3.6D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.481693 3 H s 421 4.370740 21 H s
441 -4.384910 23 H s 461 4.365778 25 H s
245 -4.229940 11 H s 284 -4.233629 13 H s
334 3.290398 15 C px 51 -3.082901 2 C s
305 -2.948787 14 C px 363 -2.935292 16 C px
Vector 58 Occ=0.000000D+00 E= 6.660870D-02
MO Center= 1.3D-01, -4.9D-01, 5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.558367 18 H s 411 -5.559498 20 H s
159 -3.706132 7 C px 130 3.665605 6 C px
431 -3.494810 22 H s 471 3.493224 26 H s
421 3.194085 21 H s 461 -3.196593 25 H s
109 -3.125542 5 H s 206 3.131003 9 H s
Vector 59 Occ=0.000000D+00 E= 7.000729D-02
MO Center= 3.7D-01, -3.8D-01, 4.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.583756 24 H s 333 -4.502106 15 C s
431 -4.385630 22 H s 471 -4.386933 26 H s
70 -4.363114 3 H s 52 4.289805 2 C px
109 3.919487 5 H s 206 3.913827 9 H s
334 3.856406 15 C px 22 3.775603 1 Cl s
Vector 60 Occ=0.000000D+00 E= 7.145012D-02
MO Center= 8.3D-01, -6.4D-04, 3.7D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.515120 11 H s 284 -7.513708 13 H s
268 -6.815065 12 C pz 228 -6.537363 10 C py
381 -6.037022 17 H s 401 6.036827 19 H s
189 5.271687 8 C py 93 5.195126 4 C pz
109 4.501705 5 H s 206 -4.501674 9 H s
Vector 61 Occ=0.000000D+00 E= 8.117064D-02
MO Center= -1.6D-01, -6.9D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.166129 2 C s 451 -6.136875 24 H s
129 -6.047119 6 C s 158 -6.048047 7 C s
333 5.105376 15 C s 441 4.415809 23 H s
334 -4.037652 15 C px 381 3.962228 17 H s
401 3.968163 19 H s 226 -2.981500 10 C s
Vector 62 Occ=0.000000D+00 E= 9.018129D-02
MO Center= 1.8D+00, -2.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.875044 2 C s 226 -11.334421 10 C s
265 -11.332147 12 C s 333 9.292653 15 C s
451 -3.959212 24 H s 91 3.786620 4 C px
188 3.699868 8 C px 441 3.642598 23 H s
334 -2.954313 15 C px 54 2.630783 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.290573D-02
MO Center= 7.9D-01, -1.8D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.052443 17 H s 401 -5.056616 19 H s
431 -3.145944 22 H s 471 3.144735 26 H s
130 -2.934506 6 C px 159 2.889692 7 C px
188 -2.474590 8 C px 91 2.424059 4 C px
391 -2.435501 18 H s 411 2.434562 20 H s
Vector 64 Occ=0.000000D+00 E= 9.460372D-02
MO Center= 8.8D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.154347 2 C s 129 -7.476189 6 C s
158 -7.474466 7 C s 70 5.127913 3 H s
54 5.039016 2 C pz 22 -4.623113 1 Cl s
53 -4.499808 2 C py 90 3.302879 4 C s
187 3.304213 8 C s 109 3.281620 5 H s
Vector 65 Occ=0.000000D+00 E= 1.045555D-01
MO Center= 6.9D-02, -8.1D-01, 9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -14.925963 12 C s 226 -14.832969 10 C s
51 14.170888 2 C s 333 13.462614 15 C s
188 5.966025 8 C px 381 -5.852566 17 H s
91 5.548833 4 C px 451 5.282650 24 H s
129 5.198664 6 C s 158 5.164044 7 C s
Vector 66 Occ=0.000000D+00 E= 1.045816D-01
MO Center= 3.2D-01, -5.4D-01, 5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.025039 18 H s 401 9.022689 19 H s
411 -9.042696 20 H s 381 -8.367774 17 H s
159 -8.171277 7 C px 130 8.102346 6 C px
431 7.486398 22 H s 471 -7.226591 26 H s
421 -6.637355 21 H s 461 6.553126 25 H s
Vector 67 Occ=0.000000D+00 E= 1.089963D-01
MO Center= -9.5D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.197289 15 C s 22 -9.534901 1 Cl s
51 8.591307 2 C s 52 -6.591360 2 C px
441 5.455245 23 H s 381 4.732898 17 H s
401 4.725616 19 H s 334 -4.509816 15 C px
129 -4.233197 6 C s 158 -4.238206 7 C s
Vector 68 Occ=0.000000D+00 E= 1.161518D-01
MO Center= 1.4D-01, 7.3D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.654397 4 C py 304 6.306408 14 C s
362 -6.288743 16 C s 190 6.168941 8 C pz
228 5.713245 10 C py 268 5.694436 12 C pz
284 5.365626 13 H s 245 -5.327883 11 H s
109 5.189459 5 H s 206 -5.209617 9 H s
Vector 69 Occ=0.000000D+00 E= 1.166004D-01
MO Center= 9.3D-01, 3.0D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 7.645499 15 C s 51 -5.918545 2 C s
90 -4.438920 4 C s 187 -4.395824 8 C s
245 4.332866 11 H s 284 4.278534 13 H s
265 -3.705605 12 C s 226 -3.679555 10 C s
93 -3.655369 4 C pz 266 -3.636444 12 C px
Vector 70 Occ=0.000000D+00 E= 1.182029D-01
MO Center= -2.6D-01, -5.2D-01, 5.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.362554 2 C s 226 -7.758873 10 C s
265 -7.763308 12 C s 333 6.274064 15 C s
391 4.887145 18 H s 411 4.879779 20 H s
441 -4.755874 23 H s 22 -4.375039 1 Cl s
109 4.046639 5 H s 206 4.059432 9 H s
Vector 71 Occ=0.000000D+00 E= 1.253870D-01
MO Center= 7.4D-01, -1.7D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.141203 8 C py 93 5.068566 4 C pz
227 4.762139 10 C px 266 -4.507588 12 C px
304 -4.295671 14 C s 362 4.298214 16 C s
109 3.918887 5 H s 206 -3.912872 9 H s
228 -3.655643 10 C py 335 -3.670083 15 C py
Vector 72 Occ=0.000000D+00 E= 1.259298D-01
MO Center= 3.7D-01, -6.7D-01, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.810999 4 C pz 267 -5.795621 12 C py
304 -5.794691 14 C s 362 5.799510 16 C s
189 5.697379 8 C py 229 -5.404236 10 C pz
53 -4.849443 2 C py 90 -4.555068 4 C s
187 4.558007 8 C s 54 -4.253841 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.263327D-01
MO Center= 1.9D-01, -7.9D-01, 9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.694189 24 H s 22 7.240765 1 Cl s
52 7.114023 2 C px 334 4.750497 15 C px
226 -4.707226 10 C s 265 -4.714797 12 C s
70 4.368300 3 H s 441 -3.908808 23 H s
129 3.701207 6 C s 158 3.715184 7 C s
Vector 74 Occ=0.000000D+00 E= 1.298604D-01
MO Center= 1.0D+00, 5.2D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.605270 2 C s 129 -10.201250 6 C s
158 -10.201900 7 C s 93 6.653749 4 C pz
189 -6.237111 8 C py 268 -5.465615 12 C pz
228 5.289889 10 C py 245 -4.427634 11 H s
284 -4.439266 13 H s 190 3.989145 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.321340D-01
MO Center= -1.3D-01, 3.2D-01, -3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.364215 10 C pz 245 6.990474 11 H s
284 -6.986787 13 H s 267 6.891869 12 C py
268 -4.110134 12 C pz 228 -3.186637 10 C py
381 3.181322 17 H s 401 -3.175511 19 H s
307 -3.155115 14 C pz 364 -3.028697 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389861D-01
MO Center= 3.9D-01, -4.3D-01, 5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.512699 15 C s 381 -4.366488 17 H s
401 -4.373257 19 H s 129 -3.188449 6 C s
158 -3.193608 7 C s 70 2.983643 3 H s
92 -2.962990 4 C py 190 2.972546 8 C pz
304 2.891198 14 C s 362 2.886003 16 C s
Vector 77 Occ=0.000000D+00 E= 1.411756D-01
MO Center= 7.9D-01, -2.8D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.708987 6 C s 158 8.713705 7 C s
51 -7.496885 2 C s 22 6.930798 1 Cl s
52 6.389843 2 C px 333 -6.058582 15 C s
266 5.352043 12 C px 227 5.270166 10 C px
451 -5.282974 24 H s 70 -4.063264 3 H s
Vector 78 Occ=0.000000D+00 E= 1.424182D-01
MO Center= -4.8D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.112280 8 C py 93 5.946045 4 C pz
109 4.976725 5 H s 206 -4.985629 9 H s
188 -3.786221 8 C px 187 3.623252 8 C s
53 -3.600573 2 C py 90 -3.599700 4 C s
91 3.444680 4 C px 431 -3.186582 22 H s
Vector 79 Occ=0.000000D+00 E= 1.439255D-01
MO Center= 2.5D-01, -1.9D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.942805 15 C s 226 -6.048357 10 C s
265 -6.052259 12 C s 334 -5.413416 15 C px
90 -5.145706 4 C s 187 -5.139185 8 C s
451 -5.106600 24 H s 441 4.750981 23 H s
129 4.390253 6 C s 158 4.390768 7 C s
Vector 80 Occ=0.000000D+00 E= 1.491059D-01
MO Center= 9.8D-01, 7.3D-02, -4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.147990 4 C pz 189 7.182437 8 C py
229 6.369775 10 C pz 267 5.919756 12 C py
109 5.157617 5 H s 206 -5.156852 9 H s
159 -4.539859 7 C px 306 4.539974 14 C py
365 4.520868 16 C pz 130 4.472699 6 C px
Vector 81 Occ=0.000000D+00 E= 1.529479D-01
MO Center= 1.1D+00, -2.0D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.352151 15 C px 441 8.116977 23 H s
51 8.069583 2 C s 70 7.236419 3 H s
22 -6.810734 1 Cl s 54 5.756752 2 C pz
52 -5.501062 2 C px 53 -5.251777 2 C py
268 -4.105248 12 C pz 228 4.040000 10 C py
Vector 82 Occ=0.000000D+00 E= 1.567612D-01
MO Center= -4.7D-01, 1.3D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.436407 1 Cl s 52 9.385898 2 C px
333 -6.582193 15 C s 70 -6.136780 3 H s
268 5.644573 12 C pz 228 -5.395710 10 C py
245 5.213145 11 H s 284 5.209159 13 H s
92 -5.163691 4 C py 129 -5.102727 6 C s
Vector 83 Occ=0.000000D+00 E= 1.620314D-01
MO Center= 1.4D+00, -4.4D-01, 5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.957937 14 C s 362 -12.964301 16 C s
90 8.089655 4 C s 187 -8.090896 8 C s
226 -6.996587 10 C s 265 6.994512 12 C s
129 6.792367 6 C s 158 -6.778394 7 C s
267 5.447734 12 C py 229 5.272624 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.634590D-01
MO Center= -1.4D+00, -8.8D-02, 3.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.707966 2 C s 54 7.339380 2 C pz
53 -6.291138 2 C py 70 5.418185 3 H s
226 -5.079846 10 C s 265 -5.083250 12 C s
129 -4.414545 6 C s 158 -4.409902 7 C s
381 -4.362436 17 H s 401 -4.358095 19 H s
Vector 85 Occ=0.000000D+00 E= 1.694726D-01
MO Center= 8.7D-01, -5.1D-01, 6.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.550122 15 C s 22 -8.585162 1 Cl s
451 -8.606097 24 H s 51 8.376535 2 C s
70 8.160115 3 H s 52 -7.435798 2 C px
471 6.933786 26 H s 431 6.586468 22 H s
54 5.818484 2 C pz 365 -5.836377 16 C pz
Vector 86 Occ=0.000000D+00 E= 1.694821D-01
MO Center= 9.7D-01, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 8.129981 25 H s 421 -7.954276 21 H s
401 -7.882355 19 H s 228 7.550093 10 C py
245 -7.432192 11 H s 268 7.347052 12 C pz
381 6.836075 17 H s 411 6.770070 20 H s
159 6.603859 7 C px 284 6.572363 13 H s
Vector 87 Occ=0.000000D+00 E= 1.752544D-01
MO Center= -4.0D-01, -5.8D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.047887 6 C s 158 -7.053156 7 C s
304 6.513107 14 C s 362 -6.514782 16 C s
189 6.279085 8 C py 90 5.779571 4 C s
93 5.777270 4 C pz 187 -5.770391 8 C s
391 -5.781393 18 H s 411 5.778500 20 H s
Vector 88 Occ=0.000000D+00 E= 1.794501D-01
MO Center= 3.8D-02, 9.5D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.042669 10 C py 268 10.011376 12 C pz
245 -7.258958 11 H s 284 7.255615 13 H s
93 -5.667916 4 C pz 189 -5.637246 8 C py
307 -5.437414 14 C pz 391 5.105624 18 H s
411 -5.106167 20 H s 364 -5.071486 16 C py
Vector 89 Occ=0.000000D+00 E= 1.825257D-01
MO Center= 1.2D+00, 1.2D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.498774 16 C px 305 9.321075 14 C px
334 -8.385107 15 C px 333 -7.756647 15 C s
51 6.227542 2 C s 421 -6.118505 21 H s
461 -6.114588 25 H s 90 5.309502 4 C s
187 5.304158 8 C s 441 4.478019 23 H s
Vector 90 Occ=0.000000D+00 E= 1.849227D-01
MO Center= 9.2D-02, -4.7D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.229660 24 H s 381 -9.423168 17 H s
401 -9.427685 19 H s 129 9.081271 6 C s
158 9.081811 7 C s 51 -8.538963 2 C s
131 -5.320128 6 C py 190 -5.264118 8 C pz
161 5.197036 7 C pz 92 5.000090 4 C py
Vector 91 Occ=0.000000D+00 E= 1.902220D-01
MO Center= 1.3D+00, -5.3D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.345457 2 C s 226 -10.789053 10 C s
265 -10.787658 12 C s 90 10.399946 4 C s
187 10.405682 8 C s 227 8.463026 10 C px
266 8.285751 12 C px 91 8.008602 4 C px
188 7.899065 8 C px 129 -6.137496 6 C s
Vector 92 Occ=0.000000D+00 E= 1.939712D-01
MO Center= 1.7D-01, -9.9D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.607203 14 C s 362 -13.605765 16 C s
92 12.012673 4 C py 190 12.014191 8 C pz
53 8.947849 2 C py 90 8.010327 4 C s
187 -8.002638 8 C s 381 7.927301 17 H s
401 -7.921015 19 H s 54 7.850953 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.991298D-01
MO Center= 1.0D+00, -5.1D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.994343 14 C s 362 -16.999387 16 C s
268 13.279923 12 C pz 228 12.815835 10 C py
90 10.774524 4 C s 187 -10.789148 8 C s
129 8.274223 6 C s 158 -8.248145 7 C s
245 -8.154349 11 H s 284 8.148653 13 H s
Vector 94 Occ=0.000000D+00 E= 2.004742D-01
MO Center= 1.3D+00, -6.8D-01, 8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.252737 15 C s 51 15.581362 2 C s
451 -15.327454 24 H s 334 -13.114306 15 C px
129 -12.705544 6 C s 158 -12.715081 7 C s
226 -9.599030 10 C s 265 -9.594663 12 C s
441 8.732466 23 H s 266 -8.002531 12 C px
Vector 95 Occ=0.000000D+00 E= 2.042177D-01
MO Center= -1.6D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.680055 6 C px 159 -17.479284 7 C px
381 -15.697817 17 H s 401 15.630251 19 H s
91 -14.746065 4 C px 188 14.717230 8 C px
267 -14.626789 12 C py 229 -13.980686 10 C pz
391 10.178199 18 H s 411 -10.163079 20 H s
Vector 96 Occ=0.000000D+00 E= 2.098930D-01
MO Center= 2.0D+00, -2.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -16.622430 14 C s 362 16.641496 16 C s
227 16.318938 10 C px 266 -16.357707 12 C px
307 -14.582745 14 C pz 335 -14.107754 15 C py
364 -13.550091 16 C py 336 -12.314214 15 C pz
365 9.304863 16 C pz 226 9.222931 10 C s
Vector 97 Occ=0.000000D+00 E= 2.107700D-01
MO Center= 5.1D-01, 2.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 36.132053 15 C s 226 -30.922690 10 C s
265 -30.979631 12 C s 52 -26.722567 2 C px
22 -23.714731 1 Cl s 51 21.424576 2 C s
129 16.181242 6 C s 158 16.204890 7 C s
91 14.739541 4 C px 188 14.588774 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125216D-01
MO Center= 5.0D-01, -5.0D-02, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.204266 2 C s 129 -21.441691 6 C s
158 -21.402960 7 C s 226 -19.769119 10 C s
265 -19.817389 12 C s 90 13.692683 4 C s
187 13.734718 8 C s 52 13.459507 2 C px
266 10.354084 12 C px 227 10.081420 10 C px
Vector 99 Occ=0.000000D+00 E= 2.180794D-01
MO Center= -5.7D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 22.017856 7 C py 132 21.463816 6 C pz
190 -16.301883 8 C pz 92 -15.121381 4 C py
266 -13.501952 12 C px 227 13.274790 10 C px
90 12.886366 4 C s 187 -12.872491 8 C s
93 11.819367 4 C pz 229 11.708474 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.271629D-01
MO Center= 5.7D-01, -6.8D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.445172 15 C s 226 -16.477740 10 C s
265 -16.479975 12 C s 90 -10.292326 4 C s
187 -10.289998 8 C s 129 8.136227 6 C s
158 8.136278 7 C s 93 -7.699834 4 C pz
189 7.655549 8 C py 22 6.296380 1 Cl s
Vector 101 Occ=0.000000D+00 E= 2.340659D-01
MO Center= 9.2D-02, 2.0D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.091993 10 C s 265 13.080804 12 C s
129 -9.465680 6 C s 158 -9.448392 7 C s
333 -6.739717 15 C s 52 -6.572828 2 C px
90 6.104724 4 C s 187 6.128086 8 C s
268 -5.742603 12 C pz 190 5.711380 8 C pz
Vector 102 Occ=0.000000D+00 E= 2.390979D-01
MO Center= 6.1D-02, 4.3D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 19.682572 10 C pz 267 19.322175 12 C py
190 -17.748398 8 C pz 92 -16.035159 4 C py
53 -12.509433 2 C py 93 11.260417 4 C pz
54 -10.961015 2 C pz 91 10.418115 4 C px
160 10.384735 7 C py 188 -10.137811 8 C px
Vector 103 Occ=0.000000D+00 E= 2.437842D-01
MO Center= 4.5D-01, 4.3D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 30.549876 12 C py 304 30.262940 14 C s
362 -30.263636 16 C s 229 28.618629 10 C pz
90 24.262302 4 C s 187 -24.227875 8 C s
158 -19.355423 7 C s 228 19.297695 10 C py
129 19.190808 6 C s 268 15.088056 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459448D-01
MO Center= 2.9D-01, -2.4D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.054568 6 C s 158 24.916978 7 C s
226 -24.335743 10 C s 265 -24.239437 12 C s
333 10.783033 15 C s 93 -10.283678 4 C pz
189 9.810003 8 C py 91 9.031079 4 C px
188 8.830252 8 C px 227 8.789877 10 C px
Vector 105 Occ=0.000000D+00 E= 2.542368D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 15.579310 2 C px 22 14.890639 1 Cl s
129 14.571798 6 C s 158 14.572431 7 C s
226 -10.524623 10 C s 265 -10.521062 12 C s
266 9.943354 12 C px 227 9.856697 10 C px
334 7.882040 15 C px 70 6.980291 3 H s
Vector 106 Occ=0.000000D+00 E= 2.712053D-01
MO Center= 1.7D-01, 9.1D-02, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.846919 2 C px 22 19.483685 1 Cl s
129 18.669308 6 C s 158 18.663268 7 C s
226 -17.169386 10 C s 265 -17.161886 12 C s
90 -11.667367 4 C s 187 -11.679199 8 C s
333 11.460634 15 C s 51 -9.998965 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745399D-01
MO Center= -1.2D-01, -2.0D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.895032 7 C py 132 10.239976 6 C pz
190 -8.544138 8 C pz 92 -7.954957 4 C py
307 7.672152 14 C pz 364 7.472186 16 C py
53 -6.449136 2 C py 335 6.148974 15 C py
226 -5.974818 10 C s 265 5.983508 12 C s
Vector 108 Occ=0.000000D+00 E= 2.779971D-01
MO Center= -8.9D-01, 3.1D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 48.451363 1 Cl s 52 39.283070 2 C px
333 -32.350788 15 C s 227 13.717963 10 C px
266 13.769079 12 C px 23 11.768901 1 Cl px
129 10.405856 6 C s 158 10.418876 7 C s
229 8.668084 10 C pz 226 -8.267443 10 C s
Vector 109 Occ=0.000000D+00 E= 2.859257D-01
MO Center= -3.4D-01, 2.9D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -11.242748 2 C s 22 10.957265 1 Cl s
90 -10.246445 4 C s 187 -10.243395 8 C s
333 9.835111 15 C s 227 -4.963200 10 C px
266 -4.977130 12 C px 52 4.844189 2 C px
304 4.072684 14 C s 362 4.081269 16 C s
Vector 110 Occ=0.000000D+00 E= 2.985473D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.376841 2 C s 333 17.319142 15 C s
226 -13.198893 10 C s 265 -13.175743 12 C s
54 7.451861 2 C pz 381 -6.950884 17 H s
401 -6.938878 19 H s 158 -6.879339 7 C s
129 -6.838755 6 C s 161 6.597602 7 C pz
Vector 111 Occ=0.000000D+00 E= 3.006193D-01
MO Center= 1.0D+00, -6.0D-03, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.931980 12 C py 229 10.479406 10 C pz
93 -7.399010 4 C pz 189 -7.349487 8 C py
365 7.228296 16 C pz 306 6.522400 14 C py
304 6.447060 14 C s 362 -6.436569 16 C s
222 -6.398960 10 C s 261 6.395348 12 C s
Vector 112 Occ=0.000000D+00 E= 3.016663D-01
MO Center= 1.4D+00, -2.9D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -18.370264 12 C px 227 18.248635 10 C px
365 15.304350 16 C pz 306 14.443684 14 C py
90 11.692315 4 C s 187 -11.684306 8 C s
189 10.260050 8 C py 431 10.000465 22 H s
471 -9.998510 26 H s 159 -9.576200 7 C px
Vector 113 Occ=0.000000D+00 E= 3.107787D-01
MO Center= 1.1D+00, -8.4D-01, 1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.760559 2 C s 334 -9.678440 15 C px
329 -8.020887 15 C s 159 -7.657389 7 C px
441 7.656768 23 H s 130 -7.473099 6 C px
333 -7.425927 15 C s 129 -6.402863 6 C s
158 -6.373078 7 C s 22 6.084507 1 Cl s
Vector 114 Occ=0.000000D+00 E= 3.152768D-01
MO Center= 1.5D-01, -3.6D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.804218 6 C s 154 -5.818193 7 C s
188 5.336246 8 C px 222 5.153646 10 C s
261 -5.157619 12 C s 91 -5.083326 4 C px
335 -5.088631 15 C py 307 -4.869910 14 C pz
336 -4.461930 15 C pz 364 -4.456682 16 C py
Vector 115 Occ=0.000000D+00 E= 3.176306D-01
MO Center= 6.8D-01, -8.9D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.134976 2 C px 22 22.764590 1 Cl s
333 -14.461995 15 C s 51 -13.474988 2 C s
334 11.987160 15 C px 54 -9.224666 2 C pz
53 9.002668 2 C py 226 7.939149 10 C s
265 7.937571 12 C s 91 -7.726835 4 C px
Vector 116 Occ=0.000000D+00 E= 3.258363D-01
MO Center= 6.0D-01, -1.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.270560 8 C py 93 11.319486 4 C pz
227 10.269835 10 C px 267 -10.278372 12 C py
229 -9.802270 10 C pz 266 -9.778342 12 C px
92 6.494713 4 C py 109 6.282277 5 H s
206 -6.250464 9 H s 190 5.067596 8 C pz
Vector 117 Occ=0.000000D+00 E= 3.275472D-01
MO Center= 1.6D-01, 3.6D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.117994 10 C s 265 18.120376 12 C s
129 -15.261315 6 C s 158 -15.293782 7 C s
52 -15.017248 2 C px 22 -12.286755 1 Cl s
266 -9.495800 12 C px 227 -9.292168 10 C px
86 6.458423 4 C s 183 6.486265 8 C s
Vector 118 Occ=0.000000D+00 E= 3.327299D-01
MO Center= 2.4D-01, -1.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.639143 2 C s 129 -15.915566 6 C s
158 -15.919392 7 C s 90 15.147063 4 C s
187 15.144259 8 C s 226 -12.146237 10 C s
265 -12.145890 12 C s 52 12.071209 2 C px
266 11.023456 12 C px 227 10.854968 10 C px
Vector 119 Occ=0.000000D+00 E= 3.353283D-01
MO Center= 4.6D-01, 2.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.829695 14 C s 362 -13.846517 16 C s
92 8.024327 4 C py 228 8.048536 10 C py
188 -7.801350 8 C px 109 7.475897 5 H s
206 -7.463071 9 H s 268 7.365353 12 C pz
91 7.308484 4 C px 190 7.011245 8 C pz
Vector 120 Occ=0.000000D+00 E= 3.443437D-01
MO Center= 6.7D-01, 1.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 59.546509 2 C s 129 -24.804831 6 C s
158 -24.811986 7 C s 22 -23.494913 1 Cl s
90 18.121821 4 C s 187 18.122974 8 C s
226 -16.038217 10 C s 265 -16.040268 12 C s
93 15.420040 4 C pz 333 14.917018 15 C s
Vector 121 Occ=0.000000D+00 E= 3.483486D-01
MO Center= 8.4D-01, 6.2D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 24.147005 12 C pz 228 23.594448 10 C py
93 -15.851440 4 C pz 189 -14.737376 8 C py
245 -12.974819 11 H s 284 12.978678 13 H s
222 10.188737 10 C s 261 -10.192518 12 C s
190 9.873068 8 C pz 92 7.942050 4 C py
Vector 122 Occ=0.000000D+00 E= 3.589119D-01
MO Center= 7.4D-01, 3.9D-03, -2.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 8.486363 10 C pz 268 -8.269786 12 C pz
267 7.321214 12 C py 228 -7.242947 10 C py
189 6.846493 8 C py 93 6.638869 4 C pz
265 6.602512 12 C s 284 -6.537583 13 H s
245 6.444601 11 H s 125 -6.112611 6 C s
Vector 123 Occ=0.000000D+00 E= 3.590624D-01
MO Center= 8.4D-01, 1.5D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.556092 2 C s 226 -27.777695 10 C s
265 -27.457857 12 C s 333 23.962842 15 C s
22 -12.877449 1 Cl s 54 8.914995 2 C pz
53 -7.953728 2 C py 70 5.342392 3 H s
90 5.340564 4 C s 187 5.157468 8 C s
Vector 124 Occ=0.000000D+00 E= 3.709910D-01
MO Center= -9.5D-01, -6.8D-01, 7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.217271 7 C px 130 21.924665 6 C px
391 13.548619 18 H s 411 -13.549422 20 H s
188 12.187429 8 C px 91 -12.053921 4 C px
381 -10.546969 17 H s 401 10.555776 19 H s
304 -10.093633 14 C s 362 10.102848 16 C s
Vector 125 Occ=0.000000D+00 E= 3.792058D-01
MO Center= 1.4D+00, -2.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 29.841006 15 C s 334 -15.617844 15 C px
129 -14.669754 6 C s 158 -14.665793 7 C s
266 -13.124476 12 C px 227 -12.823135 10 C px
451 -12.115825 24 H s 304 10.312473 14 C s
362 10.332778 16 C s 92 -8.687616 4 C py
Vector 126 Occ=0.000000D+00 E= 3.822046D-01
MO Center= 2.4D-01, 7.6D-02, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.320657 4 C pz 189 10.568605 8 C py
130 -9.760240 6 C px 304 -9.771725 14 C s
362 9.767104 16 C s 159 9.531454 7 C px
53 -8.307022 2 C py 228 -7.650901 10 C py
268 -7.507195 12 C pz 54 -7.279113 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.908789D-01
MO Center= 4.1D-01, -6.2D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.361222 2 C s 129 -21.723562 6 C s
158 -21.741271 7 C s 333 -14.100950 15 C s
90 10.605220 4 C s 187 10.590289 8 C s
52 7.836057 2 C px 266 7.325929 12 C px
92 -7.155826 4 C py 227 7.186282 10 C px
Vector 128 Occ=0.000000D+00 E= 3.937375D-01
MO Center= 8.2D-01, -4.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.508030 14 C s 362 -31.494152 16 C s
90 19.886619 4 C s 187 -19.921833 8 C s
129 17.042582 6 C s 158 -16.994115 7 C s
226 -15.432760 10 C s 265 15.460340 12 C s
364 10.100320 16 C py 307 9.761300 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.313190D-01
MO Center= -6.1D-01, 4.7D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.977803 10 C s 265 7.973010 12 C s
54 -6.198700 2 C pz 47 5.482950 2 C s
51 -5.351033 2 C s 53 5.318170 2 C py
70 -4.751953 3 H s 329 -3.954278 15 C s
129 -3.579276 6 C s 158 -3.574487 7 C s
Vector 130 Occ=0.000000D+00 E= 4.338850D-01
MO Center= 3.4D-01, -3.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.257381 1 Cl s 52 14.297717 2 C px
333 -10.330569 15 C s 51 -9.168021 2 C s
125 -7.165677 6 C s 154 -7.168565 7 C s
268 6.783386 12 C pz 228 -6.126582 10 C py
334 -5.860854 15 C px 441 5.461210 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397829D-01
MO Center= -8.2D-01, -6.5D-02, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.521393 1 Cl s 52 14.153591 2 C px
333 -8.839151 15 C s 125 8.192402 6 C s
154 8.192999 7 C s 451 7.839229 24 H s
51 -7.159557 2 C s 334 6.217589 15 C px
381 -5.872980 17 H s 401 -5.875639 19 H s
Vector 132 Occ=0.000000D+00 E= 4.452456D-01
MO Center= -5.4D-01, -7.4D-02, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.872596 4 C s 183 -7.874372 8 C s
267 6.803180 12 C py 229 6.522813 10 C pz
90 5.997827 4 C s 187 -5.998877 8 C s
222 5.628463 10 C s 261 -5.623411 12 C s
129 5.222818 6 C s 158 -5.215624 7 C s
Vector 133 Occ=0.000000D+00 E= 4.572723D-01
MO Center= -4.5D-01, 2.0D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.358863 14 C s 362 -14.397042 16 C s
90 10.332354 4 C s 187 -10.320775 8 C s
226 -9.299530 10 C s 129 8.864619 6 C s
158 -8.829467 7 C s 265 8.565311 12 C s
92 5.944199 4 C py 190 5.862719 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.574608D-01
MO Center= 9.1D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 20.533422 12 C s 226 20.214358 10 C s
51 -17.175459 2 C s 333 -10.725675 15 C s
52 -9.495230 2 C px 22 -8.010715 1 Cl s
54 -7.381410 2 C pz 227 -6.828168 10 C px
266 -6.792571 12 C px 53 6.240079 2 C py
Vector 135 Occ=0.000000D+00 E= 4.687120D-01
MO Center= 2.0D-01, -1.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.190553 2 C s 129 -9.201263 6 C s
158 -9.199550 7 C s 333 5.888439 15 C s
329 5.773083 15 C s 47 4.492643 2 C s
226 -4.110314 10 C s 265 -4.111992 12 C s
190 3.623058 8 C pz 92 -3.421096 4 C py
Vector 136 Occ=0.000000D+00 E= 4.783817D-01
MO Center= -1.2D+00, 1.2D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.449630 1 Cl s 52 13.927920 2 C px
333 -9.041362 15 C s 51 -8.531049 2 C s
334 6.255466 15 C px 47 -5.431947 2 C s
90 -5.192179 4 C s 187 -5.200458 8 C s
129 4.834971 6 C s 158 4.830491 7 C s
Vector 137 Occ=0.000000D+00 E= 4.826643D-01
MO Center= -2.4D-01, 6.0D-02, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.376341 6 C s 158 10.374480 7 C s
226 -6.743141 10 C s 265 -6.743571 12 C s
329 6.100303 15 C s 22 5.511260 1 Cl s
51 -5.483648 2 C s 333 5.219048 15 C s
90 -4.526255 4 C s 187 -4.529712 8 C s
Vector 138 Occ=0.000000D+00 E= 4.992383D-01
MO Center= -9.4D-01, 7.6D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.466785 14 C s 362 -15.468972 16 C s
90 10.388760 4 C s 187 -10.399759 8 C s
129 8.667952 6 C s 158 -8.661451 7 C s
226 -7.004915 10 C s 265 7.030277 12 C s
267 6.139211 12 C py 229 5.694739 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.071993D-01
MO Center= -2.2D-02, 1.3D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.484556 14 C s 362 -11.480703 16 C s
86 -6.274740 4 C s 183 6.244442 8 C s
90 5.742372 4 C s 187 -5.758136 8 C s
158 -4.917077 7 C s 129 4.884702 6 C s
266 -4.859442 12 C px 227 4.602801 10 C px
Vector 140 Occ=0.000000D+00 E= 5.109746D-01
MO Center= 4.6D-01, 4.7D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.531675 2 C s 226 -15.862307 10 C s
265 -15.842464 12 C s 333 15.520770 15 C s
22 -8.984505 1 Cl s 47 -7.727949 2 C s
91 6.119973 4 C px 188 6.021772 8 C px
267 5.808484 12 C py 229 -5.680984 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.184798D-01
MO Center= 3.9D-01, 3.8D-02, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.160007 10 C s 265 14.121049 12 C s
333 -11.447523 15 C s 300 -8.470063 14 C s
358 -8.455296 16 C s 187 8.048371 8 C s
90 7.984881 4 C s 22 -6.408721 1 Cl s
129 -5.923960 6 C s 158 -5.871260 7 C s
Vector 142 Occ=0.000000D+00 E= 5.190498D-01
MO Center= 9.0D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 10.030347 4 C s 187 -10.003880 8 C s
129 8.540433 6 C s 158 -8.524022 7 C s
304 8.384555 14 C s 362 -8.388587 16 C s
222 6.974996 10 C s 261 -6.983980 12 C s
267 6.418195 12 C py 265 6.108664 12 C s
Vector 143 Occ=0.000000D+00 E= 5.225581D-01
MO Center= 3.3D-01, -8.7D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.910123 1 Cl s 129 13.186474 6 C s
158 13.217093 7 C s 51 -11.890796 2 C s
52 7.513667 2 C px 93 -6.340730 4 C pz
189 6.339068 8 C py 226 -6.175868 10 C s
265 -6.196320 12 C s 333 -6.072555 15 C s
Vector 144 Occ=0.000000D+00 E= 5.320284D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.138653 1 Cl s 51 -11.595013 2 C s
52 10.119113 2 C px 333 -9.950397 15 C s
129 8.625426 6 C s 158 8.627447 7 C s
300 6.750872 14 C s 358 6.752787 16 C s
329 -6.294093 15 C s 266 4.944388 12 C px
Vector 145 Occ=0.000000D+00 E= 5.424114D-01
MO Center= 1.3D+00, -2.7D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.181703 4 C s 183 -7.179603 8 C s
267 6.629931 12 C py 431 -6.513146 22 H s
471 6.515671 26 H s 229 6.401706 10 C pz
306 -6.134550 14 C py 365 -5.713915 16 C pz
381 4.776136 17 H s 401 -4.789036 19 H s
Vector 146 Occ=0.000000D+00 E= 5.520681D-01
MO Center= 2.6D-01, -3.8D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.936222 15 C s 129 8.417421 6 C s
158 8.404870 7 C s 226 -7.744141 10 C s
265 -7.734637 12 C s 47 6.662132 2 C s
451 -6.437693 24 H s 161 -4.697711 7 C pz
381 4.700058 17 H s 401 4.679088 19 H s
Vector 147 Occ=0.000000D+00 E= 5.544974D-01
MO Center= 5.4D-01, -8.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.238833 10 C s 261 -7.232026 12 C s
90 4.788527 4 C s 187 -4.772863 8 C s
381 4.783853 17 H s 401 -4.792488 19 H s
131 4.623747 6 C py 305 4.511617 14 C px
161 4.479359 7 C pz 363 -4.499911 16 C px
Vector 148 Occ=0.000000D+00 E= 5.607411D-01
MO Center= 4.3D-01, -1.4D-02, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.816907 6 C s 154 -9.818197 7 C s
229 8.129170 10 C pz 304 8.100675 14 C s
267 8.059926 12 C py 362 -8.098972 16 C s
90 5.380910 4 C s 187 -5.381251 8 C s
226 -3.981299 10 C s 265 3.971604 12 C s
Vector 149 Occ=0.000000D+00 E= 5.663314D-01
MO Center= 5.8D-01, -8.9D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.375406 15 C s 226 -7.949490 10 C s
265 -7.947554 12 C s 329 6.285095 15 C s
129 4.998914 6 C s 158 4.994731 7 C s
86 3.755360 4 C s 183 3.752093 8 C s
90 -3.659238 4 C s 187 -3.662638 8 C s
Vector 150 Occ=0.000000D+00 E= 5.815214D-01
MO Center= 2.3D-01, -1.2D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.946241 1 Cl s 52 9.399933 2 C px
333 -7.607969 15 C s 129 -5.622193 6 C s
158 -5.614211 7 C s 329 -5.307710 15 C s
226 5.207879 10 C s 265 5.203813 12 C s
54 -4.302924 2 C pz 53 4.124542 2 C py
Vector 151 Occ=0.000000D+00 E= 5.826183D-01
MO Center= 5.5D-02, -1.9D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.601816 2 C s 226 -11.759735 10 C s
265 -11.777681 12 C s 52 6.349171 2 C px
266 5.001239 12 C px 227 4.901782 10 C px
187 4.345988 8 C s 358 4.360550 16 C s
90 4.322980 4 C s 261 4.285780 12 C s
Vector 152 Occ=0.000000D+00 E= 5.832733D-01
MO Center= 1.3D+00, 2.8D-02, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.295745 10 C s 261 -7.252193 12 C s
300 7.045488 14 C s 358 -7.049133 16 C s
268 4.440597 12 C pz 228 4.408999 10 C py
365 -4.161047 16 C pz 306 -4.132369 14 C py
130 3.888877 6 C px 159 -3.884916 7 C px
Vector 153 Occ=0.000000D+00 E= 5.884865D-01
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.666103 15 C s 300 8.978569 14 C s
333 -8.942422 15 C s 358 8.956742 16 C s
47 -4.905921 2 C s 70 4.350734 3 H s
304 -4.306079 14 C s 362 -4.313900 16 C s
54 4.077741 2 C pz 266 3.727558 12 C px
Vector 154 Occ=0.000000D+00 E= 5.938542D-01
MO Center= -6.7D-02, -2.7D-01, 3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.840229 10 C s 261 -5.841963 12 C s
229 4.048299 10 C pz 267 4.051657 12 C py
224 -2.624446 10 C py 127 2.586282 6 C py
264 -2.396305 12 C pz 156 2.377087 7 C py
364 -2.313479 16 C py 157 2.287897 7 C pz
Vector 155 Occ=0.000000D+00 E= 5.997275D-01
MO Center= 4.2D-01, -3.9D-02, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.134267 15 C s 226 -6.585071 10 C s
265 -6.584026 12 C s 22 5.890563 1 Cl s
261 5.905436 12 C s 222 5.863616 10 C s
129 5.227865 6 C s 158 5.221891 7 C s
90 -4.895642 4 C s 187 -4.900286 8 C s
Vector 156 Occ=0.000000D+00 E= 6.027275D-01
MO Center= 8.0D-01, -1.3D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.885721 10 C s 261 -9.860525 12 C s
125 9.045117 6 C s 154 -9.041225 7 C s
304 -8.185384 14 C s 362 8.181339 16 C s
267 -4.982217 12 C py 229 -4.863104 10 C pz
161 -4.239242 7 C pz 91 -4.166103 4 C px
Vector 157 Occ=0.000000D+00 E= 6.173005D-01
MO Center= -4.9D-01, -2.6D-01, 2.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -13.254009 6 C s 154 13.248997 7 C s
86 12.188948 4 C s 183 -12.195644 8 C s
222 8.563660 10 C s 261 -8.566480 12 C s
304 -6.619909 14 C s 362 6.623825 16 C s
161 4.553144 7 C pz 131 4.455281 6 C py
Vector 158 Occ=0.000000D+00 E= 6.194525D-01
MO Center= 1.7D+00, -3.8D-01, 5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.534941 15 C s 226 6.615729 10 C s
265 6.613856 12 C s 451 -6.503479 24 H s
129 -6.301523 6 C s 158 -6.296820 7 C s
300 -4.392497 14 C s 358 -4.405088 16 C s
336 3.782723 15 C pz 69 -3.693476 3 H s
Vector 159 Occ=0.000000D+00 E= 6.259371D-01
MO Center= 4.0D-01, -2.6D-02, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.038687 2 C s 52 9.622184 2 C px
22 8.596968 1 Cl s 86 -8.242112 4 C s
183 -8.234750 8 C s 54 -6.644075 2 C pz
333 6.386898 15 C s 53 6.180198 2 C py
90 -6.080350 4 C s 187 -6.081015 8 C s
Vector 160 Occ=0.000000D+00 E= 6.339754D-01
MO Center= 3.9D-01, -4.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.459907 12 C px 227 8.382232 10 C px
125 7.331545 6 C s 154 -7.323710 7 C s
300 -6.714945 14 C s 358 6.694485 16 C s
90 5.740476 4 C s 187 -5.757803 8 C s
304 4.897841 14 C s 362 -4.889007 16 C s
Vector 161 Occ=0.000000D+00 E= 6.377565D-01
MO Center= 5.4D-01, 2.5D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.331654 10 C s 265 14.328137 12 C s
129 -14.139178 6 C s 158 -14.138731 7 C s
22 -12.858504 1 Cl s 52 -10.609061 2 C px
300 -9.879357 14 C s 358 -9.887850 16 C s
227 -9.111160 10 C px 266 -9.119296 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423694D-01
MO Center= 1.3D-01, 1.3D-02, -9.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.694134 1 Cl s 51 -19.200010 2 C s
52 11.228874 2 C px 90 -9.556983 4 C s
187 -9.550148 8 C s 125 9.478153 6 C s
154 9.500374 7 C s 329 -5.451466 15 C s
129 5.389398 6 C s 158 5.395537 7 C s
Vector 163 Occ=0.000000D+00 E= 6.505892D-01
MO Center= 8.5D-01, -1.1D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.810188 2 C px 51 12.513393 2 C s
226 -8.531366 10 C s 265 -8.530557 12 C s
22 7.325853 1 Cl s 334 6.455020 15 C px
227 6.094742 10 C px 266 6.045400 12 C px
268 5.968101 12 C pz 228 -5.139991 10 C py
Vector 164 Occ=0.000000D+00 E= 6.528310D-01
MO Center= 2.4D-01, -9.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.659352 14 C s 362 -13.664784 16 C s
267 12.895441 12 C py 229 12.584158 10 C pz
130 -10.129875 6 C px 159 9.906002 7 C px
227 -9.195329 10 C px 222 -9.003067 10 C s
261 9.017881 12 C s 91 8.782227 4 C px
Vector 165 Occ=0.000000D+00 E= 6.603255D-01
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.054675 10 C s 261 -8.054732 12 C s
92 -7.305511 4 C py 190 -7.282353 8 C pz
365 -7.247044 16 C pz 306 -6.966677 14 C py
304 -6.437279 14 C s 362 6.435597 16 C s
160 6.271826 7 C py 132 6.151486 6 C pz
Vector 166 Occ=0.000000D+00 E= 6.658006D-01
MO Center= 6.6D-01, -4.5D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.602515 12 C px 227 -9.170966 10 C px
90 -8.418019 4 C s 187 8.416995 8 C s
365 -8.446985 16 C pz 307 7.676026 14 C pz
306 -7.570179 14 C py 132 -6.771442 6 C pz
364 6.675662 16 C py 160 -6.610589 7 C py
Vector 167 Occ=0.000000D+00 E= 6.668721D-01
MO Center= -3.3D-01, -1.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -21.954379 10 C s 265 -21.928152 12 C s
22 21.378310 1 Cl s 51 20.548680 2 C s
52 19.131292 2 C px 227 10.019386 10 C px
266 9.958867 12 C px 329 8.552558 15 C s
6 -7.289423 1 Cl s 54 5.893937 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.737379D-01
MO Center= 3.7D-01, 4.4D-01, -4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.269466 10 C s 261 -10.280521 12 C s
268 8.916476 12 C pz 228 8.792349 10 C py
300 5.647257 14 C s 358 -5.645239 16 C s
244 -4.895122 11 H s 283 4.894888 13 H s
245 -4.767330 11 H s 284 4.770752 13 H s
Vector 169 Occ=0.000000D+00 E= 6.785534D-01
MO Center= 9.8D-01, -9.5D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.171875 6 C s 158 16.158030 7 C s
51 -13.988125 2 C s 329 13.439384 15 C s
125 -7.745168 6 C s 154 -7.741499 7 C s
334 7.522015 15 C px 159 6.956654 7 C px
130 6.798829 6 C px 86 -6.632863 4 C s
Vector 170 Occ=0.000000D+00 E= 6.935766D-01
MO Center= 3.9D-01, 7.4D-02, -6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 13.252644 8 C py 93 13.138312 4 C pz
222 -10.382212 10 C s 261 10.376098 12 C s
109 7.159710 5 H s 206 -7.161541 9 H s
268 -6.769688 12 C pz 227 6.428915 10 C px
266 -6.371980 12 C px 159 6.070741 7 C px
Vector 171 Occ=0.000000D+00 E= 6.983683D-01
MO Center= 2.7D-01, -2.6D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.594771 12 C pz 228 17.909123 10 C py
93 -12.269247 4 C pz 189 -11.469906 8 C py
159 11.381532 7 C px 130 -11.074480 6 C px
222 8.059388 10 C s 245 -8.019850 11 H s
261 -7.963049 12 C s 284 7.996987 13 H s
Vector 172 Occ=0.000000D+00 E= 6.996744D-01
MO Center= 1.5D+00, -2.3D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 19.526172 6 C s 158 19.556279 7 C s
51 -16.685527 2 C s 334 15.348840 15 C px
333 -10.042131 15 C s 363 -7.714395 16 C px
305 -7.555330 14 C px 227 7.344602 10 C px
266 7.266248 12 C px 450 6.950160 24 H s
Vector 173 Occ=0.000000D+00 E= 7.046511D-01
MO Center= 2.0D-01, 1.6D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.701963 2 C s 226 -32.090193 10 C s
265 -32.090569 12 C s 333 31.116373 15 C s
22 -20.593524 1 Cl s 129 -16.488523 6 C s
158 -16.491044 7 C s 54 13.345520 2 C pz
334 -12.435104 15 C px 53 -12.130297 2 C py
Vector 174 Occ=0.000000D+00 E= 7.135356D-01
MO Center= 4.1D-01, -4.6D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.565962 6 C px 159 -13.572483 7 C px
304 12.054236 14 C s 362 -12.046474 16 C s
90 11.590375 4 C s 187 -11.609666 8 C s
300 9.753722 14 C s 358 -9.752013 16 C s
267 8.786323 12 C py 229 8.307419 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.170387D-01
MO Center= 5.0D-01, -2.8D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 24.034342 15 C s 226 -18.309772 10 C s
265 -18.329584 12 C s 47 -17.329640 2 C s
129 11.758971 6 C s 158 11.780683 7 C s
86 10.279601 4 C s 183 10.275364 8 C s
334 -7.438957 15 C px 189 5.997560 8 C py
Vector 176 Occ=0.000000D+00 E= 7.210291D-01
MO Center= -1.9D-01, 2.1D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.540463 2 C s 226 -17.689769 10 C s
265 -17.671957 12 C s 22 -12.299377 1 Cl s
333 11.767420 15 C s 268 -11.250443 12 C pz
228 11.014879 10 C py 329 10.042955 15 C s
93 9.848044 4 C pz 189 -9.871155 8 C py
Vector 177 Occ=0.000000D+00 E= 7.274271D-01
MO Center= 1.0D-01, 2.3D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.293815 2 C s 129 -16.781641 6 C s
158 -16.809243 7 C s 90 14.701328 4 C s
187 14.677715 8 C s 222 12.984939 10 C s
261 12.988408 12 C s 226 -10.590798 10 C s
265 -10.561727 12 C s 93 10.307224 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.340181D-01
MO Center= 7.9D-01, -2.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 27.989828 14 C s 362 -27.970317 16 C s
90 18.858984 4 C s 187 -18.896552 8 C s
129 17.169549 6 C s 158 -17.151105 7 C s
226 -15.736903 10 C s 265 15.783907 12 C s
189 9.786421 8 C py 92 9.409764 4 C py
Vector 179 Occ=0.000000D+00 E= 7.500639D-01
MO Center= -3.1D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.388957 2 C s 222 13.846304 10 C s
261 13.745966 12 C s 265 -12.460717 12 C s
226 -12.260941 10 C s 52 11.861794 2 C px
22 11.575428 1 Cl s 125 7.862101 6 C s
51 7.658484 2 C s 154 7.507200 7 C s
Vector 180 Occ=0.000000D+00 E= 7.504516D-01
MO Center= 8.7D-02, 9.4D-03, -2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.730722 4 C s 183 -15.622049 8 C s
266 4.639412 12 C px 227 -4.272575 10 C px
154 3.962634 7 C s 82 -3.926277 4 C s
179 3.821036 8 C s 358 -3.605532 16 C s
300 3.522508 14 C s 125 -3.179627 6 C s
Vector 181 Occ=0.000000D+00 E= 7.650993D-01
MO Center= -6.9D-02, 2.6D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.668419 4 C s 183 -18.696659 8 C s
304 -13.257829 14 C s 362 13.276923 16 C s
222 -7.775986 10 C s 261 7.737082 12 C s
90 -6.279544 4 C s 187 6.259663 8 C s
92 -5.941325 4 C py 226 5.911905 10 C s
Vector 182 Occ=0.000000D+00 E= 7.694700D-01
MO Center= 5.0D-01, -5.4D-02, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.894372 2 C s 333 17.204005 15 C s
329 -11.114926 15 C s 86 -9.841748 4 C s
183 -9.794563 8 C s 52 -6.538562 2 C px
226 -6.441066 10 C s 265 -6.405820 12 C s
22 -5.953010 1 Cl s 43 -5.666627 2 C s
Vector 183 Occ=0.000000D+00 E= 7.829601D-01
MO Center= 8.2D-02, 9.5D-02, -1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.465675 1 Cl s 52 10.589568 2 C px
86 -8.722125 4 C s 183 -8.729343 8 C s
333 -8.717462 15 C s 300 -6.203023 14 C s
358 -6.174841 16 C s 268 5.494140 12 C pz
6 -5.112377 1 Cl s 228 -4.856946 10 C py
Vector 184 Occ=0.000000D+00 E= 7.973702D-01
MO Center= 5.1D-01, -1.2D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.937528 2 C s 329 11.484506 15 C s
333 -10.635163 15 C s 86 9.991627 4 C s
183 9.995900 8 C s 125 -9.381689 6 C s
154 -9.387835 7 C s 47 7.293862 2 C s
226 -7.061370 10 C s 265 -7.059008 12 C s
Vector 185 Occ=0.000000D+00 E= 8.022099D-01
MO Center= 4.0D-01, 1.2D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.880810 14 C s 358 -11.918369 16 C s
222 -9.429466 10 C s 261 9.418741 12 C s
125 -7.353668 6 C s 154 7.348635 7 C s
86 -5.930642 4 C s 183 5.925982 8 C s
93 4.884166 4 C pz 228 -4.896414 10 C py
Vector 186 Occ=0.000000D+00 E= 8.326903D-01
MO Center= 6.6D-01, 1.3D-03, 2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.661545 4 C s 183 16.662955 8 C s
329 12.867981 15 C s 300 -8.619832 14 C s
358 -8.606601 16 C s 51 -6.933428 2 C s
222 -6.520165 10 C s 261 -6.540436 12 C s
6 6.288440 1 Cl s 47 -5.713740 2 C s
Vector 187 Occ=0.000000D+00 E= 8.533708D-01
MO Center= 8.4D-01, -2.5D-01, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.336429 10 C s 261 -15.284784 12 C s
125 14.675682 6 C s 154 -14.678356 7 C s
304 -4.741075 14 C s 362 4.749955 16 C s
86 3.905478 4 C s 183 -3.875279 8 C s
218 -3.664921 10 C s 257 3.653570 12 C s
Vector 188 Occ=0.000000D+00 E= 8.611982D-01
MO Center= -6.2D-01, 6.0D-02, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.580907 15 C s 261 7.852004 12 C s
300 -7.870937 14 C s 358 -7.877149 16 C s
222 7.712168 10 C s 51 5.231991 2 C s
226 -4.593793 10 C s 265 -4.601203 12 C s
6 -4.368742 1 Cl s 183 3.388328 8 C s
Vector 189 Occ=0.000000D+00 E= 8.733178D-01
MO Center= 5.6D-01, -3.2D-01, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 17.803184 6 C s 154 -17.795655 7 C s
86 -6.867384 4 C s 183 6.873220 8 C s
121 -4.422833 6 C s 150 4.419246 7 C s
127 2.936663 6 C py 157 2.906813 7 C pz
229 -2.889855 10 C pz 267 -2.841268 12 C py
Vector 190 Occ=0.000000D+00 E= 8.922663D-01
MO Center= -7.9D-01, 2.8D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.157640 1 Cl s 52 14.017390 2 C px
129 8.646545 6 C s 158 8.653191 7 C s
51 -8.238395 2 C s 90 -5.821627 4 C s
187 -5.821754 8 C s 6 4.863906 1 Cl s
86 4.737660 4 C s 183 4.740217 8 C s
Vector 191 Occ=0.000000D+00 E= 9.101304D-01
MO Center= 8.0D-03, -5.3D-01, 6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.783225 6 C s 154 -13.776316 7 C s
261 -9.092001 12 C s 222 9.041020 10 C s
121 -3.777363 6 C s 150 3.770439 7 C s
88 3.033308 4 C py 186 2.841698 8 C pz
139 -2.154822 6 C dxx 157 2.143279 7 C pz
Vector 192 Occ=0.000000D+00 E= 9.135049D-01
MO Center= 6.4D-01, -1.8D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.814998 15 C s 300 -10.224810 14 C s
358 -10.234958 16 C s 222 4.720992 10 C s
261 4.602737 12 C s 325 -3.936700 15 C s
47 3.446217 2 C s 268 -3.383469 12 C pz
228 3.135922 10 C py 51 -2.785674 2 C s
Vector 193 Occ=0.000000D+00 E= 9.372928D-01
MO Center= 2.8D-01, 3.7D-02, -3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -16.616252 8 C s 86 16.446391 4 C s
222 9.706257 10 C s 261 -9.617594 12 C s
129 5.972330 6 C s 158 -5.995915 7 C s
154 5.730953 7 C s 125 -5.691420 6 C s
262 5.303255 12 C px 223 -5.256107 10 C px
Vector 194 Occ=0.000000D+00 E= 9.391124D-01
MO Center= -3.5D-01, 2.6D-01, -3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.736714 2 C s 86 -12.351106 4 C s
183 -12.132386 8 C s 6 -8.634880 1 Cl s
261 6.814497 12 C s 222 6.766968 10 C s
329 -5.185798 15 C s 52 -4.133891 2 C px
43 -3.310570 2 C s 22 -3.159458 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.486558D-01
MO Center= 3.7D-01, -3.1D-02, 5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.473223 4 C s 183 11.451958 8 C s
329 -11.420807 15 C s 300 10.878506 14 C s
358 10.834531 16 C s 47 -9.144928 2 C s
261 -5.606110 12 C s 222 -5.542949 10 C s
22 3.976206 1 Cl s 333 3.803637 15 C s
Vector 196 Occ=0.000000D+00 E= 9.513388D-01
MO Center= 1.2D+00, -1.6D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.550831 2 C s 333 -4.050151 15 C s
261 -3.828925 12 C s 222 -3.805454 10 C s
6 -3.547193 1 Cl s 86 -2.811523 4 C s
183 -2.814964 8 C s 226 2.556139 10 C s
265 2.561414 12 C s 330 -2.326071 15 C px
Vector 197 Occ=0.000000D+00 E= 9.684460D-01
MO Center= 8.5D-01, -8.6D-02, 1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.297454 10 C s 261 -31.285444 12 C s
300 21.988712 14 C s 358 -22.017385 16 C s
125 7.737338 6 C s 154 -7.719909 7 C s
218 -7.143911 10 C s 257 7.142582 12 C s
226 -6.272960 10 C s 265 6.292427 12 C s
Vector 198 Occ=0.000000D+00 E= 9.875381D-01
MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.186762 2 C s 86 -7.615754 4 C s
183 -7.590564 8 C s 51 -7.371644 2 C s
22 4.452955 1 Cl s 125 4.030846 6 C s
154 4.031107 7 C s 451 -3.067900 24 H s
90 -2.848583 4 C s 187 -2.839537 8 C s
Vector 199 Occ=0.000000D+00 E= 1.005345D+00
MO Center= -2.9D-01, -1.7D-02, 7.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.459049 4 C s 183 16.440945 8 C s
51 13.339719 2 C s 47 -10.435906 2 C s
226 -9.823374 10 C s 265 -9.812499 12 C s
329 8.402920 15 C s 333 7.620743 15 C s
125 -5.169813 6 C s 154 -5.174525 7 C s
Vector 200 Occ=0.000000D+00 E= 1.012428D+00
MO Center= 6.2D-01, -1.3D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.790138 10 C s 261 -13.796995 12 C s
125 8.848956 6 C s 154 -8.854663 7 C s
86 -8.114441 4 C s 183 8.139390 8 C s
268 5.108022 12 C pz 228 4.813612 10 C py
300 4.279714 14 C s 358 -4.269363 16 C s
Vector 201 Occ=0.000000D+00 E= 1.041877D+00
MO Center= 7.0D-01, -2.4D-01, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.917595 14 C s 358 8.937676 16 C s
47 8.128078 2 C s 226 -8.105049 10 C s
265 -8.111425 12 C s 22 6.368159 1 Cl s
125 5.027716 6 C s 129 5.027000 6 C s
158 5.039330 7 C s 154 4.991902 7 C s
Vector 202 Occ=0.000000D+00 E= 1.050568D+00
MO Center= -2.0D-01, -1.1D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.010199 2 C s 51 10.230342 2 C s
6 -7.641319 1 Cl s 86 -6.751369 4 C s
183 -6.733660 8 C s 22 -5.972558 1 Cl s
226 -5.747632 10 C s 265 -5.750580 12 C s
125 -5.081630 6 C s 154 -5.094827 7 C s
Vector 203 Occ=0.000000D+00 E= 1.095405D+00
MO Center= 9.2D-01, -6.6D-02, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.133905 4 C s 183 -18.132031 8 C s
222 12.402891 10 C s 261 -12.406998 12 C s
125 -11.867412 6 C s 154 11.863251 7 C s
304 -8.288041 14 C s 362 8.283673 16 C s
185 5.208505 8 C py 89 5.154149 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.103842D+00
MO Center= 7.0D-01, 3.4D-02, -8.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.068840 10 C s 265 10.048053 12 C s
51 -8.173344 2 C s 183 6.839695 8 C s
86 6.697116 4 C s 47 -6.356894 2 C s
222 -6.384340 10 C s 261 -6.252167 12 C s
52 -5.164400 2 C px 266 -4.254183 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107350D+00
MO Center= 7.8D-01, -3.8D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.151824 2 C s 226 -5.905915 10 C s
265 -5.890706 12 C s 329 4.241262 15 C s
54 3.578898 2 C pz 333 3.549709 15 C s
53 -3.109066 2 C py 70 3.001716 3 H s
451 -2.641170 24 H s 91 2.148058 4 C px
Vector 206 Occ=0.000000D+00 E= 1.110923D+00
MO Center= 8.4D-01, -2.4D-02, 6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.481297 10 C s 261 -33.500425 12 C s
86 31.038327 4 C s 183 -31.011715 8 C s
125 -19.304487 6 C s 154 19.284067 7 C s
304 -15.834592 14 C s 362 15.836379 16 C s
300 11.752539 14 C s 358 -11.768960 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131838D+00
MO Center= 7.7D-01, -3.4D-01, 4.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.880765 14 C s 358 -8.914736 16 C s
222 5.959902 10 C s 261 -5.948985 12 C s
304 -5.392652 14 C s 362 5.394422 16 C s
125 -4.097710 6 C s 154 4.066458 7 C s
93 -3.831222 4 C pz 262 -3.757617 12 C px
Vector 208 Occ=0.000000D+00 E= 1.139192D+00
MO Center= 2.5D-01, -4.7D-01, 5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -10.306258 15 C s 300 9.813343 14 C s
358 9.762232 16 C s 154 7.011267 7 C s
125 6.958613 6 C s 51 -3.738737 2 C s
22 2.864168 1 Cl s 325 2.653302 15 C s
261 -2.624436 12 C s 222 -2.573284 10 C s
Vector 209 Occ=0.000000D+00 E= 1.160465D+00
MO Center= 8.2D-01, -4.2D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.528760 6 C s 154 -13.552327 7 C s
86 -10.417641 4 C s 183 10.453318 8 C s
89 -5.002884 4 C pz 185 -4.991995 8 C py
362 -4.105021 16 C s 304 4.079997 14 C s
264 3.910080 12 C pz 157 3.863712 7 C pz
Vector 210 Occ=0.000000D+00 E= 1.162478D+00
MO Center= 8.5D-01, -2.3D-01, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.209095 2 C s 226 -8.952656 10 C s
265 -8.948655 12 C s 333 4.268196 15 C s
266 3.387070 12 C px 227 3.305822 10 C px
54 3.220071 2 C pz 300 3.118277 14 C s
358 3.105315 16 C s 53 -2.746458 2 C py
Vector 211 Occ=0.000000D+00 E= 1.173825D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.270162 14 C s 358 8.259584 16 C s
47 7.712766 2 C s 329 -3.772202 15 C s
125 -3.510705 6 C s 154 -3.473008 7 C s
261 -3.372051 12 C s 222 -3.355172 10 C s
43 -2.596712 2 C s 330 -2.403503 15 C px
Vector 212 Occ=0.000000D+00 E= 1.188232D+00
MO Center= 2.4D-01, -8.6D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.249557 6 C s 154 -4.239850 7 C s
223 4.041183 10 C px 155 -4.001126 7 C px
262 -3.960826 12 C px 126 3.875240 6 C px
300 -3.417124 14 C s 358 3.420009 16 C s
87 -3.292305 4 C px 184 3.305246 8 C px
Vector 213 Occ=0.000000D+00 E= 1.192698D+00
MO Center= 9.6D-01, -2.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.063721 10 C s 261 -14.045848 12 C s
86 10.703780 4 C s 183 -10.724753 8 C s
125 -10.460308 6 C s 154 10.474247 7 C s
300 9.877210 14 C s 358 -9.891440 16 C s
304 -5.963771 14 C s 362 5.962674 16 C s
Vector 214 Occ=0.000000D+00 E= 1.205446D+00
MO Center= 2.6D-01, -3.8D-01, 4.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.992284 2 C s 226 -11.734527 10 C s
265 -11.709043 12 C s 183 -9.648087 8 C s
86 -9.589942 4 C s 333 6.112173 15 C s
222 5.894379 10 C s 261 5.767906 12 C s
300 4.948731 14 C s 358 4.890912 16 C s
Vector 215 Occ=0.000000D+00 E= 1.217032D+00
MO Center= 1.2D+00, -1.9D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.512025 10 C s 261 -22.537134 12 C s
86 14.817130 4 C s 183 -14.772619 8 C s
300 12.865278 14 C s 358 -12.903481 16 C s
125 -10.101757 6 C s 154 10.098106 7 C s
304 -7.165045 14 C s 362 7.175706 16 C s
Vector 216 Occ=0.000000D+00 E= 1.228876D+00
MO Center= 1.6D+00, -2.6D-02, 9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.055022 2 C s 300 9.160552 14 C s
358 9.202972 16 C s 47 -8.655883 2 C s
226 -8.006300 10 C s 265 -8.030904 12 C s
333 6.893262 15 C s 222 -6.293792 10 C s
261 -6.319461 12 C s 86 4.033731 4 C s
Vector 217 Occ=0.000000D+00 E= 1.229553D+00
MO Center= 8.1D-01, 1.1D-01, -8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -6.658125 7 C s 125 6.621542 6 C s
222 6.614324 10 C s 261 -6.600357 12 C s
304 -4.758967 14 C s 362 4.758091 16 C s
264 -3.171554 12 C pz 224 -3.091954 10 C py
129 -3.021955 6 C s 158 3.014165 7 C s
Vector 218 Occ=0.000000D+00 E= 1.231523D+00
MO Center= 8.6D-01, -1.4D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.506235 4 C s 183 15.461902 8 C s
51 14.438520 2 C s 222 -12.128998 10 C s
261 -12.143540 12 C s 300 9.024395 14 C s
358 8.996319 16 C s 226 -7.373500 10 C s
265 -7.359925 12 C s 333 6.974835 15 C s
Vector 219 Occ=0.000000D+00 E= 1.242751D+00
MO Center= 6.4D-01, -4.1D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -14.740558 6 C s 154 14.726797 7 C s
86 13.514288 4 C s 183 -13.518730 8 C s
362 6.416624 16 C s 304 -6.380651 14 C s
266 5.327182 12 C px 227 -5.248548 10 C px
222 4.838371 10 C s 261 -4.772695 12 C s
Vector 220 Occ=0.000000D+00 E= 1.244161D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.100386 15 C s 47 6.459270 2 C s
358 -6.451289 16 C s 300 -6.411667 14 C s
51 -4.663644 2 C s 332 -4.271179 15 C pz
331 3.782878 15 C py 451 -3.355861 24 H s
6 2.645489 1 Cl s 48 2.583511 2 C px
Vector 221 Occ=0.000000D+00 E= 1.256016D+00
MO Center= 3.9D-01, -3.0D-01, 3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.290743 6 C s 154 -14.283112 7 C s
222 -8.724293 10 C s 261 8.720033 12 C s
127 5.836545 6 C py 157 5.720334 7 C pz
86 -4.629706 4 C s 183 4.637311 8 C s
300 -3.855396 14 C s 358 3.852206 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261516D+00
MO Center= 4.8D-01, -3.0D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.310665 10 C s 261 -16.383431 12 C s
125 9.064527 6 C s 154 -9.024512 7 C s
358 -7.598519 16 C s 300 7.539540 14 C s
86 -7.151616 4 C s 183 7.105910 8 C s
90 4.732910 4 C s 187 -4.679490 8 C s
Vector 223 Occ=0.000000D+00 E= 1.263652D+00
MO Center= 7.6D-01, -1.0D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.556190 15 C s 51 8.280354 2 C s
22 -5.788681 1 Cl s 333 5.763419 15 C s
265 -4.590471 12 C s 226 -4.501067 10 C s
52 -4.107355 2 C px 54 4.097232 2 C pz
53 -3.745526 2 C py 222 -3.487281 10 C s
Vector 224 Occ=0.000000D+00 E= 1.280627D+00
MO Center= 2.3D-01, -3.8D-01, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.405524 4 C s 183 9.416126 8 C s
129 -6.867939 6 C s 158 -6.871460 7 C s
333 5.229687 15 C s 125 -4.112115 6 C s
154 -4.128401 7 C s 51 3.899208 2 C s
89 3.618017 4 C pz 334 -3.592158 15 C px
Vector 225 Occ=0.000000D+00 E= 1.293310D+00
MO Center= 7.6D-01, -1.3D-02, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.382148 6 C s 154 -7.361982 7 C s
300 6.153645 14 C s 358 -6.136682 16 C s
222 5.492719 10 C s 261 -5.505831 12 C s
304 -4.240170 14 C s 362 4.240909 16 C s
306 -2.474402 14 C py 365 -2.419255 16 C pz
Vector 226 Occ=0.000000D+00 E= 1.300029D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.930037 2 C s 86 -8.052105 4 C s
183 -8.058117 8 C s 50 5.375514 2 C pz
154 4.580621 7 C s 49 -4.548975 2 C py
125 4.543313 6 C s 48 4.425928 2 C px
43 -4.002662 2 C s 185 3.377132 8 C py
Vector 227 Occ=0.000000D+00 E= 1.312774D+00
MO Center= 5.6D-01, -3.2D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.844313 2 C s 226 -9.319961 10 C s
265 -9.323043 12 C s 129 -6.533195 6 C s
158 -6.532219 7 C s 47 5.769996 2 C s
90 5.750793 4 C s 187 5.754198 8 C s
266 4.353234 12 C px 227 4.241399 10 C px
Vector 228 Occ=0.000000D+00 E= 1.318031D+00
MO Center= 1.1D+00, -3.5D-02, 8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -7.368278 12 C s 222 7.331488 10 C s
263 -7.257059 12 C py 358 7.126799 16 C s
300 -7.085658 14 C s 225 -7.016905 10 C pz
304 -5.065608 14 C s 362 5.074493 16 C s
126 4.486215 6 C px 155 -4.466545 7 C px
Vector 229 Occ=0.000000D+00 E= 1.326027D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.266842 2 C s 300 9.153182 14 C s
358 9.098430 16 C s 226 -6.294610 10 C s
265 -6.300861 12 C s 329 -5.009838 15 C s
359 -4.384015 16 C px 301 -4.355522 14 C px
47 -4.320393 2 C s 154 4.217183 7 C s
Vector 230 Occ=0.000000D+00 E= 1.326579D+00
MO Center= 9.7D-01, -1.3D-01, 1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.658980 4 C s 183 -9.610014 8 C s
304 -8.766131 14 C s 362 8.790343 16 C s
222 8.392948 10 C s 261 -8.370169 12 C s
88 4.168514 4 C py 225 -4.051388 10 C pz
186 3.996454 8 C pz 307 -3.972852 14 C pz
Vector 231 Occ=0.000000D+00 E= 1.342953D+00
MO Center= 7.0D-01, -9.9D-02, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.427863 2 C s 333 13.314720 15 C s
226 -12.220724 10 C s 265 -12.225804 12 C s
329 11.327757 15 C s 22 -8.720454 1 Cl s
52 -7.268047 2 C px 300 -6.440056 14 C s
358 -6.452017 16 C s 47 6.124633 2 C s
Vector 232 Occ=0.000000D+00 E= 1.351913D+00
MO Center= 6.9D-01, 5.7D-02, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.599960 2 C s 226 -13.519398 10 C s
265 -13.522478 12 C s 51 10.533962 2 C s
333 5.936236 15 C s 329 5.596719 15 C s
125 -4.946562 6 C s 154 -4.947006 7 C s
48 4.421460 2 C px 227 3.655569 10 C px
Vector 233 Occ=0.000000D+00 E= 1.358183D+00
MO Center= -1.3D-01, -1.7D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.622090 4 C s 183 -14.608190 8 C s
300 -7.138111 14 C s 358 7.123687 16 C s
189 4.999661 8 C py 93 4.819852 4 C pz
267 -4.752247 12 C py 128 4.569056 6 C pz
125 -4.520078 6 C s 154 4.517399 7 C s
Vector 234 Occ=0.000000D+00 E= 1.360799D+00
MO Center= 1.1D-01, 6.2D-02, -6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.095859 4 C s 183 -5.099035 8 C s
300 -4.979380 14 C s 358 4.985552 16 C s
262 3.354291 12 C px 361 -3.369381 16 C pz
302 -3.278067 14 C py 223 -3.224734 10 C px
132 2.782197 6 C pz 160 2.650647 7 C py
Vector 235 Occ=0.000000D+00 E= 1.377757D+00
MO Center= -1.5D-01, -1.7D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 27.896303 2 C s 51 -17.588812 2 C s
129 9.153488 6 C s 158 9.144035 7 C s
43 -8.309287 2 C s 86 -5.173324 4 C s
183 -5.172600 8 C s 90 -5.129730 4 C s
187 -5.140213 8 C s 64 -4.791928 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386616D+00
MO Center= 8.9D-01, 1.6D-02, 1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.561335 2 C s 300 -11.937667 14 C s
358 -11.950665 16 C s 329 10.145960 15 C s
51 7.160531 2 C s 86 -7.113651 4 C s
183 -7.055081 8 C s 48 5.379885 2 C px
129 -5.222325 6 C s 158 -5.202248 7 C s
Vector 237 Occ=0.000000D+00 E= 1.394199D+00
MO Center= 7.0D-01, -2.5D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.305833 10 C s 261 -18.181562 12 C s
183 -17.683340 8 C s 86 17.449897 4 C s
304 -13.289778 14 C s 362 13.249500 16 C s
224 -7.050154 10 C py 264 -6.769536 12 C pz
159 -6.662279 7 C px 130 6.571777 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394425D+00
MO Center= 3.9D-01, -3.6D-01, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.105801 15 C s 300 -10.902921 14 C s
358 -10.769508 16 C s 125 -9.077953 6 C s
154 -9.011301 7 C s 86 6.707562 4 C s
333 6.307375 15 C s 226 -6.241105 10 C s
265 -6.210905 12 C s 183 6.165449 8 C s
Vector 239 Occ=0.000000D+00 E= 1.403087D+00
MO Center= 8.8D-01, -2.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.635104 4 C s 183 -13.630905 8 C s
304 -11.648538 14 C s 362 11.641810 16 C s
90 -7.752272 4 C s 187 7.753230 8 C s
125 -6.864942 6 C s 154 6.888822 7 C s
358 6.612826 16 C s 300 -6.565228 14 C s
Vector 240 Occ=0.000000D+00 E= 1.418030D+00
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.267646 8 C s 86 5.143142 4 C s
329 4.866803 15 C s 47 -3.807731 2 C s
51 -3.558825 2 C s 129 3.159583 6 C s
158 3.173396 7 C s 332 -2.946582 15 C pz
125 -2.855838 6 C s 154 -2.582171 7 C s
Vector 241 Occ=0.000000D+00 E= 1.419355D+00
MO Center= 7.5D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -11.179282 7 C s 125 11.098770 6 C s
88 4.941166 4 C py 186 4.954899 8 C pz
86 4.781311 4 C s 183 -4.669112 8 C s
222 4.654295 10 C s 261 -4.629103 12 C s
155 -3.532925 7 C px 126 3.506072 6 C px
Vector 242 Occ=0.000000D+00 E= 1.432072D+00
MO Center= 6.2D-01, -5.9D-02, 9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.116376 10 C s 261 -9.117690 12 C s
86 -8.233696 4 C s 183 8.217431 8 C s
300 6.090688 14 C s 358 -6.083566 16 C s
154 5.602608 7 C s 125 -5.564579 6 C s
88 -5.449408 4 C py 186 -5.173619 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437521D+00
MO Center= 4.6D-01, 4.1D-02, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.715554 6 C s 154 6.702799 7 C s
22 6.510295 1 Cl s 52 4.752130 2 C px
51 -4.345476 2 C s 89 -3.242839 4 C pz
185 3.141442 8 C py 47 3.022001 2 C s
90 -2.481552 4 C s 157 -2.485437 7 C pz
Vector 244 Occ=0.000000D+00 E= 1.439702D+00
MO Center= 7.6D-01, 6.3D-02, -3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.480049 14 C s 358 5.482077 16 C s
329 -5.048224 15 C s 51 4.328155 2 C s
52 3.832188 2 C px 125 -3.250184 6 C s
154 -3.243170 7 C s 43 3.153912 2 C s
226 -3.023789 10 C s 265 -3.032543 12 C s
Vector 245 Occ=0.000000D+00 E= 1.451484D+00
MO Center= 7.7D-01, -7.6D-02, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.234691 15 C s 86 10.926913 4 C s
183 10.925760 8 C s 334 -5.526813 15 C px
47 -5.479148 2 C s 222 -4.854734 10 C s
261 -4.875471 12 C s 330 -4.597578 15 C px
226 4.490278 10 C s 265 4.499631 12 C s
Vector 246 Occ=0.000000D+00 E= 1.455470D+00
MO Center= 1.5D-01, -3.6D-01, 4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -9.106974 14 C s 358 9.115960 16 C s
125 8.706687 6 C s 154 -8.699063 7 C s
157 4.304766 7 C pz 127 4.053753 6 C py
87 3.572910 4 C px 184 -3.552945 8 C px
159 3.389941 7 C px 130 -3.349787 6 C px
Vector 247 Occ=0.000000D+00 E= 1.463616D+00
MO Center= 7.6D-01, -1.5D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.581118 12 C px 227 6.491803 10 C px
92 5.807076 4 C py 190 5.712011 8 C pz
365 5.452090 16 C pz 306 5.055892 14 C py
228 4.312094 10 C py 268 4.319894 12 C pz
90 3.931762 4 C s 187 -3.934491 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474035D+00
MO Center= 3.3D-01, -5.1D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.561684 6 C s 154 -12.562003 7 C s
159 -7.440949 7 C px 130 7.358516 6 C px
91 -5.723620 4 C px 188 5.637984 8 C px
228 -4.041388 10 C py 222 4.016801 10 C s
261 -3.979593 12 C s 268 -3.902464 12 C pz
Vector 249 Occ=0.000000D+00 E= 1.480394D+00
MO Center= 6.3D-01, -1.0D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.794942 2 C s 333 11.383374 15 C s
52 -6.862015 2 C px 22 -6.185569 1 Cl s
125 6.192459 6 C s 154 6.126342 7 C s
222 -5.056999 10 C s 261 -5.077663 12 C s
43 -4.966897 2 C s 334 -4.236902 15 C px
Vector 250 Occ=0.000000D+00 E= 1.489173D+00
MO Center= 5.1D-01, -1.7D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.827508 2 C s 226 -11.702772 10 C s
265 -11.699852 12 C s 333 9.644248 15 C s
329 9.277832 15 C s 47 6.926711 2 C s
300 4.170770 14 C s 54 4.142609 2 C pz
222 -4.085280 10 C s 358 4.091759 16 C s
Vector 251 Occ=0.000000D+00 E= 1.492633D+00
MO Center= 2.6D-01, -6.1D-02, 8.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 23.693823 6 C s 154 -23.730023 7 C s
358 13.862051 16 C s 222 13.724432 10 C s
300 -13.776490 14 C s 261 -13.643463 12 C s
150 5.681491 7 C s 121 -5.650544 6 C s
354 -4.759404 16 C s 296 4.717051 14 C s
Vector 252 Occ=0.000000D+00 E= 1.495188D+00
MO Center= 6.6D-01, -1.6D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.869705 4 C s 183 14.754886 8 C s
261 -10.463679 12 C s 47 -10.263224 2 C s
222 -10.070872 10 C s 129 -7.089346 6 C s
158 -7.064694 7 C s 51 4.389617 2 C s
82 -3.603675 4 C s 179 -3.574412 8 C s
Vector 253 Occ=0.000000D+00 E= 1.501065D+00
MO Center= 2.0D-01, -3.1D-01, 3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.484051 10 C s 261 -18.387332 12 C s
125 11.191772 6 C s 154 -11.233519 7 C s
183 -9.676957 8 C s 86 9.441628 4 C s
304 -8.858837 14 C s 362 8.829989 16 C s
224 -6.635631 10 C py 264 -6.418360 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504057D+00
MO Center= 9.7D-01, -2.7D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.174368 2 C s 22 -8.862197 1 Cl s
333 8.626860 15 C s 226 -7.646541 10 C s
265 -7.646389 12 C s 129 -6.450762 6 C s
158 -6.462507 7 C s 90 6.138681 4 C s
187 6.132969 8 C s 52 -5.165764 2 C px
Vector 255 Occ=0.000000D+00 E= 1.516156D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.025678 15 C s 222 10.335171 10 C s
261 10.292863 12 C s 300 -9.751612 14 C s
358 -9.739555 16 C s 329 8.170806 15 C s
226 -4.192842 10 C s 265 -4.197637 12 C s
52 -4.107074 2 C px 266 -3.896675 12 C px
Vector 256 Occ=0.000000D+00 E= 1.518482D+00
MO Center= 3.3D-01, -2.8D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.169136 10 C s 261 -12.177839 12 C s
86 6.028518 4 C s 183 -6.050362 8 C s
304 -5.942534 14 C s 262 5.903794 12 C px
362 5.932864 16 C s 223 -5.734026 10 C px
125 3.991354 6 C s 154 -3.996309 7 C s
Vector 257 Occ=0.000000D+00 E= 1.537181D+00
MO Center= 7.2D-01, 1.9D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.223249 4 C s 183 12.169141 8 C s
300 -8.517434 14 C s 358 -8.486250 16 C s
47 7.129418 2 C s 22 6.552082 1 Cl s
329 6.407090 15 C s 51 -6.104071 2 C s
52 5.564483 2 C px 54 -4.377328 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.552427D+00
MO Center= 4.5D-01, -1.4D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -13.566142 12 C s 222 13.467022 10 C s
304 -7.233156 14 C s 362 7.253858 16 C s
86 6.701525 4 C s 183 -6.692054 8 C s
229 -3.252462 10 C pz 267 -3.076872 12 C py
185 3.038869 8 C py 89 2.968108 4 C pz
Vector 259 Occ=0.000000D+00 E= 1.555909D+00
MO Center= 1.2D+00, -2.3D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.364620 2 C s 329 12.319944 15 C s
226 -10.311057 10 C s 265 -10.331532 12 C s
222 9.883686 10 C s 261 9.851486 12 C s
22 -9.563474 1 Cl s 52 -6.991013 2 C px
333 6.865534 15 C s 268 -5.710180 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.562205D+00
MO Center= 7.2D-01, -1.2D-01, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.212722 2 C s 226 -8.061319 10 C s
265 -8.079334 12 C s 47 8.005879 2 C s
129 -6.820097 6 C s 158 -6.802137 7 C s
90 6.312375 4 C s 187 6.334785 8 C s
329 -5.807179 15 C s 300 5.290242 14 C s
Vector 261 Occ=0.000000D+00 E= 1.566863D+00
MO Center= 1.2D+00, -7.9D-03, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.310499 10 C s 261 -18.261745 12 C s
125 13.874517 6 C s 154 -13.878904 7 C s
226 -7.390126 10 C s 265 7.352519 12 C s
90 7.157999 4 C s 187 -7.142588 8 C s
300 6.652212 14 C s 358 -6.649476 16 C s
Vector 262 Occ=0.000000D+00 E= 1.572961D+00
MO Center= 1.1D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.112789 2 C s 129 -9.510422 6 C s
158 -9.514123 7 C s 334 -8.515620 15 C px
333 8.387243 15 C s 86 -5.291206 4 C s
183 -5.286518 8 C s 222 -5.267214 10 C s
261 -5.260955 12 C s 47 4.771470 2 C s
Vector 263 Occ=0.000000D+00 E= 1.590204D+00
MO Center= 6.0D-01, -1.7D-01, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.558400 4 C s 183 10.537806 8 C s
22 -8.873247 1 Cl s 52 -8.652503 2 C px
333 7.546789 15 C s 334 -6.630827 15 C px
47 5.878307 2 C s 129 -4.808261 6 C s
158 -4.819758 7 C s 43 -4.437737 2 C s
Vector 264 Occ=0.000000D+00 E= 1.596855D+00
MO Center= 1.4D+00, 5.4D-02, -6.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.842387 6 C s 154 -8.847781 7 C s
268 -7.379048 12 C pz 228 -7.303455 10 C py
222 -6.340394 10 C s 261 6.327983 12 C s
183 5.992890 8 C s 86 -5.960767 4 C s
129 -5.688331 6 C s 158 5.702364 7 C s
Vector 265 Occ=0.000000D+00 E= 1.610129D+00
MO Center= 1.3D-01, -2.9D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.650678 2 C s 86 -14.835093 4 C s
183 -14.867442 8 C s 88 -4.238795 4 C py
300 4.202643 14 C s 358 4.197201 16 C s
43 -4.020500 2 C s 186 3.827437 8 C pz
329 -3.720386 15 C s 82 3.635757 4 C s
Vector 266 Occ=0.000000D+00 E= 1.625782D+00
MO Center= 6.6D-01, -3.5D-03, -3.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -15.573920 12 C s 222 14.793506 10 C s
86 10.409189 4 C s 183 -8.379809 8 C s
362 8.259104 16 C s 304 -8.044251 14 C s
262 4.389083 12 C px 223 -4.243226 10 C px
358 -3.955476 16 C s 125 -3.591572 6 C s
Vector 267 Occ=0.000000D+00 E= 1.625837D+00
MO Center= 6.5D-01, 1.5D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -11.835298 15 C s 300 11.599211 14 C s
358 10.876521 16 C s 183 -8.076820 8 C s
47 7.515396 2 C s 154 7.513743 7 C s
125 6.831381 6 C s 51 -6.543230 2 C s
129 6.563919 6 C s 158 5.903346 7 C s
Vector 268 Occ=0.000000D+00 E= 1.627366D+00
MO Center= -1.8D-02, -3.9D-01, 4.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.840393 14 C s 362 -8.833689 16 C s
189 7.151289 8 C py 93 6.793760 4 C pz
158 -6.621011 7 C s 90 6.511352 4 C s
129 6.497743 6 C s 187 -6.444385 8 C s
226 -6.299953 10 C s 265 6.311498 12 C s
Vector 269 Occ=0.000000D+00 E= 1.636185D+00
MO Center= 8.6D-01, -2.2D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.437813 4 C s 183 12.457705 8 C s
333 11.529962 15 C s 47 -10.722057 2 C s
226 -6.727480 10 C s 265 -6.707904 12 C s
329 -5.370395 15 C s 325 3.975280 15 C s
43 3.489935 2 C s 51 3.485752 2 C s
Vector 270 Occ=0.000000D+00 E= 1.655485D+00
MO Center= 1.9D-01, -3.8D-02, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.759502 4 C s 183 -15.393596 8 C s
125 -10.269286 6 C s 154 10.273232 7 C s
261 9.174817 12 C s 222 -9.115712 10 C s
189 -6.610276 8 C py 93 -6.374919 4 C pz
264 4.679740 12 C pz 224 4.186598 10 C py
Vector 271 Occ=0.000000D+00 E= 1.656193D+00
MO Center= 1.5D+00, -4.5D-01, 5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.084703 2 C s 183 -10.326979 8 C s
86 -9.685984 4 C s 22 4.526525 1 Cl s
51 -4.414573 2 C s 52 4.425757 2 C px
329 3.949411 15 C s 129 3.753354 6 C s
158 3.664455 7 C s 440 -3.235210 23 H s
Vector 272 Occ=0.000000D+00 E= 1.666054D+00
MO Center= 6.9D-01, -1.5D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.165255 10 C s 261 -26.145346 12 C s
86 21.855670 4 C s 183 -21.850215 8 C s
304 -11.241146 14 C s 362 11.238267 16 C s
224 -5.745531 10 C py 218 -5.567246 10 C s
257 5.562095 12 C s 264 -5.371811 12 C pz
Vector 273 Occ=0.000000D+00 E= 1.671890D+00
MO Center= 8.7D-01, -1.4D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -9.499250 15 C s 226 8.701225 10 C s
265 8.705550 12 C s 329 -8.315129 15 C s
86 -7.529169 4 C s 183 -7.508186 8 C s
129 -4.578643 6 C s 158 -4.585776 7 C s
300 4.026336 14 C s 358 3.993459 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700295D+00
MO Center= 9.3D-01, 1.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 25.051861 10 C s 261 -25.121821 12 C s
300 14.345920 14 C s 358 -14.162509 16 C s
86 8.122283 4 C s 183 -8.081443 8 C s
268 6.820978 12 C pz 228 6.038055 10 C py
227 -5.992609 10 C px 266 5.936985 12 C px
Vector 275 Occ=0.000000D+00 E= 1.703446D+00
MO Center= 6.1D-01, -1.0D-02, 4.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 20.117251 15 C s 358 -11.893798 16 C s
47 11.642423 2 C s 300 -11.678565 14 C s
265 10.151440 12 C s 226 10.075476 10 C s
125 -8.653768 6 C s 154 -8.613268 7 C s
51 -7.971754 2 C s 333 -7.506407 15 C s
Vector 276 Occ=0.000000D+00 E= 1.709472D+00
MO Center= -6.7D-02, -8.8D-02, 9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.544748 4 C s 183 15.537741 8 C s
22 7.795175 1 Cl s 47 -7.452544 2 C s
329 7.384855 15 C s 52 6.967937 2 C px
333 -5.237440 15 C s 82 -3.871411 4 C s
179 -3.873844 8 C s 51 3.538506 2 C s
Vector 277 Occ=0.000000D+00 E= 1.728887D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.430019 14 C s 362 -10.422500 16 C s
222 -6.830931 10 C s 261 6.807208 12 C s
90 5.649572 4 C s 187 -5.665588 8 C s
125 4.245954 6 C s 154 -4.251887 7 C s
129 3.371081 6 C s 158 -3.348484 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740639D+00
MO Center= 3.7D-01, -5.7D-02, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.586042 6 C s 154 -10.580891 7 C s
222 -6.438632 10 C s 261 6.464420 12 C s
304 5.530861 14 C s 362 -5.530461 16 C s
263 4.489052 12 C py 225 4.457265 10 C pz
86 -3.163481 4 C s 183 3.127405 8 C s
Vector 279 Occ=0.000000D+00 E= 1.780859D+00
MO Center= 2.9D-01, -2.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.830204 2 C s 329 -13.471697 15 C s
183 -11.088308 8 C s 86 -10.763314 4 C s
300 8.101608 14 C s 358 7.900983 16 C s
222 7.705047 10 C s 261 7.521737 12 C s
50 4.450885 2 C pz 330 4.464435 15 C px
Vector 280 Occ=0.000000D+00 E= 1.782573D+00
MO Center= 4.6D-01, -8.9D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 27.059567 4 C s 183 -26.855731 8 C s
125 -23.237234 6 C s 154 23.260017 7 C s
261 -18.458572 12 C s 222 18.310851 10 C s
300 17.018419 14 C s 358 -17.100160 16 C s
304 -12.919473 14 C s 362 12.938121 16 C s
Vector 281 Occ=0.000000D+00 E= 1.799538D+00
MO Center= -7.5D-02, -1.3D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 20.676507 8 C s 86 20.506515 4 C s
51 -16.755787 2 C s 47 -15.278026 2 C s
222 -14.621864 10 C s 261 -14.478026 12 C s
158 8.772453 7 C s 129 8.720395 6 C s
329 5.855591 15 C s 90 -5.652480 4 C s
Vector 282 Occ=0.000000D+00 E= 1.811527D+00
MO Center= 1.0D+00, -1.6D-01, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.066474 2 C s 265 -7.505956 12 C s
226 -7.245781 10 C s 183 6.453326 8 C s
333 5.713277 15 C s 154 -5.199108 7 C s
125 -5.035881 6 C s 86 4.239588 4 C s
329 3.087436 15 C s 449 -3.088559 24 H s
Vector 283 Occ=0.000000D+00 E= 1.812159D+00
MO Center= 3.0D-01, -1.7D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 25.458871 4 C s 183 -24.910108 8 C s
261 -12.243887 12 C s 222 12.172092 10 C s
304 -9.541092 14 C s 362 9.541336 16 C s
185 6.831656 8 C py 89 6.553592 4 C pz
82 -6.470098 4 C s 179 6.275198 8 C s
Vector 284 Occ=0.000000D+00 E= 1.825078D+00
MO Center= 5.5D-01, -2.3D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 34.481549 4 C s 183 -34.524056 8 C s
125 -19.049219 6 C s 154 19.060907 7 C s
222 18.080386 10 C s 261 -18.045825 12 C s
304 -15.250193 14 C s 362 15.259870 16 C s
82 -9.634667 4 C s 179 9.648520 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844652D+00
MO Center= 5.2D-01, -1.0D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.312734 4 C s 183 9.142981 8 C s
300 -6.721625 14 C s 358 -6.458876 16 C s
329 6.187955 15 C s 333 -5.200295 15 C s
125 -4.817050 6 C s 154 -4.605171 7 C s
222 -4.530993 10 C s 226 4.473631 10 C s
Vector 286 Occ=0.000000D+00 E= 1.846084D+00
MO Center= 6.8D-01, -1.9D-02, 4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 36.217533 10 C s 261 -36.314615 12 C s
218 -12.317995 10 C s 257 12.347844 12 C s
264 -9.886485 12 C pz 224 -9.553636 10 C py
358 -8.536853 16 C s 300 8.333493 14 C s
241 -8.229200 10 C dzz 278 8.045485 12 C dyy
Vector 287 Occ=0.000000D+00 E= 1.855582D+00
MO Center= 1.4D-01, 6.1D-02, -6.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 21.944349 12 C s 222 21.827520 10 C s
47 16.310401 2 C s 86 -12.283645 4 C s
183 -12.227726 8 C s 300 -12.281707 14 C s
358 -12.248468 16 C s 6 8.859116 1 Cl s
218 -7.660165 10 C s 257 -7.690259 12 C s
Vector 288 Occ=0.000000D+00 E= 1.896473D+00
MO Center= 1.1D+00, -1.3D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.589860 15 C s 358 -14.756380 16 C s
300 -14.596721 14 C s 47 13.797184 2 C s
86 -9.177660 4 C s 183 -9.107195 8 C s
51 -8.636741 2 C s 125 6.114002 6 C s
154 5.905400 7 C s 325 -5.802309 15 C s
Vector 289 Occ=0.000000D+00 E= 1.902261D+00
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.558159 10 C s 261 -21.510466 12 C s
300 15.784905 14 C s 358 -15.685093 16 C s
154 -15.047579 7 C s 125 14.956417 6 C s
296 -5.662274 14 C s 354 5.643453 16 C s
304 -5.466794 14 C s 362 5.443627 16 C s
Vector 290 Occ=0.000000D+00 E= 1.932743D+00
MO Center= 2.2D-01, 1.1D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.016444 15 C s 300 -18.486518 14 C s
358 -18.470670 16 C s 51 11.910693 2 C s
47 10.256587 2 C s 226 -8.989221 10 C s
265 -8.992564 12 C s 325 -8.928217 15 C s
6 -8.326864 1 Cl s 222 6.663555 10 C s
Vector 291 Occ=0.000000D+00 E= 1.957539D+00
MO Center= 9.3D-01, -3.6D-02, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 32.958982 10 C s 261 -32.942527 12 C s
86 13.921842 4 C s 183 -13.906579 8 C s
304 -12.016763 14 C s 362 12.023508 16 C s
218 -8.541410 10 C s 257 8.535822 12 C s
224 -7.030433 10 C py 236 -6.868239 10 C dxx
Vector 292 Occ=0.000000D+00 E= 1.985809D+00
MO Center= -9.4D-01, 1.8D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.716006 4 C s 183 26.706909 8 C s
47 -13.950657 2 C s 6 11.614160 1 Cl s
329 11.421518 15 C s 82 -9.609886 4 C s
179 -9.610309 8 C s 300 -7.139016 14 C s
358 -7.138011 16 C s 185 -6.165865 8 C py
Vector 293 Occ=0.000000D+00 E= 2.001624D+00
MO Center= 3.5D-01, -1.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 24.610986 10 C s 261 -24.595998 12 C s
125 18.098821 6 C s 154 -18.086771 7 C s
300 10.647129 14 C s 358 -10.646508 16 C s
86 -9.209258 4 C s 183 9.138405 8 C s
224 -6.474755 10 C py 264 -6.331329 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.016724D+00
MO Center= -6.1D-02, -5.9D-02, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 37.038370 4 C s 183 37.057130 8 C s
47 -13.713252 2 C s 82 -12.892805 4 C s
179 -12.897698 8 C s 222 -11.882282 10 C s
261 -11.916491 12 C s 185 -10.308415 8 C py
89 9.682581 4 C pz 125 -9.313219 6 C s
Vector 295 Occ=0.000000D+00 E= 2.040868D+00
MO Center= 5.7D-02, -6.1D-02, 7.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.209634 4 C s 183 -17.118344 8 C s
222 16.871534 10 C s 261 -16.901584 12 C s
125 -8.594042 6 C s 154 8.572608 7 C s
304 -8.040880 14 C s 362 8.039504 16 C s
185 6.494948 8 C py 89 6.172871 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087358D+00
MO Center= 4.6D-01, -7.7D-02, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.084743 10 C s 261 19.001747 12 C s
226 -10.283575 10 C s 265 -10.267091 12 C s
218 -9.028946 10 C s 257 -9.010707 12 C s
51 7.627176 2 C s 22 6.301621 1 Cl s
6 -6.157173 1 Cl s 280 -6.142327 12 C dzz
Vector 297 Occ=0.000000D+00 E= 2.123911D+00
MO Center= 2.5D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 43.255992 4 C s 183 -43.291492 8 C s
125 -34.850081 6 C s 154 34.860749 7 C s
222 25.261478 10 C s 261 -25.278742 12 C s
304 -19.602472 14 C s 362 19.596676 16 C s
185 11.912708 8 C py 89 11.653710 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.189083D+00
MO Center= 3.3D-01, -8.3D-02, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.730413 6 C s 154 -10.735470 7 C s
300 9.070892 14 C s 358 -9.078056 16 C s
107 5.159839 5 H s 204 -5.159242 9 H s
200 3.979329 8 C dyy 243 3.921579 11 H s
282 -3.919956 13 H s 222 3.705534 10 C s
Vector 299 Occ=0.000000D+00 E= 2.416337D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.674015 4 C s 183 -9.673180 8 C s
222 6.288168 10 C s 261 -6.288543 12 C s
185 3.414341 8 C py 125 -3.383407 6 C s
154 3.381370 7 C s 304 -3.290432 14 C s
89 3.273971 4 C pz 362 3.289612 16 C s
Vector 300 Occ=0.000000D+00 E= 2.452945D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.737827 2 C s 51 -3.699430 2 C s
70 -2.616310 3 H s 22 2.566298 1 Cl s
86 -2.526382 4 C s 183 -2.534853 8 C s
54 -2.364534 2 C pz 43 -2.297495 2 C s
53 2.114711 2 C py 48 1.785222 2 C px
Vector 301 Occ=0.000000D+00 E= 2.508870D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.071336 2 C s 125 -4.004206 6 C s
154 -4.000704 7 C s 86 3.561367 4 C s
183 3.550995 8 C s 129 -2.492385 6 C s
158 -2.496696 7 C s 47 2.278688 2 C s
52 1.980804 2 C px 30 1.798623 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.538037D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.445544 10 C s 261 -12.446842 12 C s
86 10.692370 4 C s 183 -10.691555 8 C s
125 5.990721 6 C s 154 -5.988967 7 C s
90 3.906008 4 C s 187 -3.907875 8 C s
129 3.600057 6 C s 158 -3.595550 7 C s
Vector 303 Occ=0.000000D+00 E= 2.588995D+00
MO Center= -2.4D+00, 4.8D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.661450 1 Cl s 52 7.661293 2 C px
129 4.732966 6 C s 158 4.733057 7 C s
51 -4.457800 2 C s 90 -2.909027 4 C s
187 -2.909020 8 C s 226 -2.680673 10 C s
265 -2.680899 12 C s 93 -2.197504 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667328D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.079661 4 C s 183 -8.076401 8 C s
185 3.599896 8 C py 89 3.491978 4 C pz
82 -2.885873 4 C s 179 2.885509 8 C s
304 -2.686372 14 C s 362 2.686025 16 C s
100 -1.887532 4 C dxx 125 -1.884285 6 C s
Vector 305 Occ=0.000000D+00 E= 2.736533D+00
MO Center= -1.6D+00, 4.5D-01, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.561677 2 C s 51 5.643490 2 C s
333 5.437498 15 C s 86 -5.074666 4 C s
183 -5.077589 8 C s 226 -4.920340 10 C s
265 -4.918921 12 C s 22 -4.125160 1 Cl s
43 -3.379632 2 C s 50 2.963324 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813916D+00
MO Center= -1.2D+00, 3.7D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.280581 1 Cl s 47 4.677101 2 C s
48 3.792483 2 C px 86 -2.640989 4 C s
183 -2.641567 8 C s 329 2.231985 15 C s
43 -2.033490 2 C s 300 -1.967124 14 C s
358 -1.966918 16 C s 61 -1.906837 2 C dxx
Vector 307 Occ=0.000000D+00 E= 2.827661D+00
MO Center= -1.1D-01, -5.5D-02, 5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.125604 2 C s 86 -4.942596 4 C s
183 -4.934598 8 C s 6 -4.329942 1 Cl s
329 4.181810 15 C s 125 3.313864 6 C s
154 3.308156 7 C s 300 -2.954352 14 C s
358 -2.952722 16 C s 129 -2.353472 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867338D+00
MO Center= 1.4D-01, 5.5D-02, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.395357 10 C s 261 -9.377297 12 C s
300 4.813027 14 C s 358 -4.803497 16 C s
304 -3.587718 14 C s 362 3.588965 16 C s
86 2.935137 4 C s 183 -2.949123 8 C s
125 2.092519 6 C s 154 -2.097279 7 C s
Vector 309 Occ=0.000000D+00 E= 2.871008D+00
MO Center= 3.7D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.336929 4 C s 183 4.324921 8 C s
329 3.975021 15 C s 261 -3.513438 12 C s
222 -3.476806 10 C s 129 -3.276132 6 C s
158 -3.282460 7 C s 47 -3.054569 2 C s
22 -2.475660 1 Cl s 52 -2.272140 2 C px
Vector 310 Occ=0.000000D+00 E= 2.895722D+00
MO Center= 1.5D+00, -2.6D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.163873 2 C s 329 -5.814805 15 C s
333 5.309291 15 C s 226 -4.376907 10 C s
265 -4.376850 12 C s 6 -2.542925 1 Cl s
22 -2.491603 1 Cl s 68 2.379904 3 H s
449 2.203457 24 H s 50 1.796123 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916571D+00
MO Center= 1.4D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.125267 14 C s 358 -3.125339 16 C s
86 -2.796116 4 C s 183 2.798959 8 C s
381 -2.001268 17 H s 401 2.000900 19 H s
125 1.620278 6 C s 154 -1.617625 7 C s
185 -1.610651 8 C py 89 -1.552179 4 C pz
Vector 312 Occ=0.000000D+00 E= 2.930426D+00
MO Center= 4.7D-01, -3.6D-01, 4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.648361 4 C s 183 8.628729 8 C s
47 -5.218155 2 C s 329 3.340291 15 C s
125 -2.946186 6 C s 154 -2.933841 7 C s
261 -2.273280 12 C s 222 -2.257319 10 C s
333 -1.963964 15 C s 82 -1.948953 4 C s
Vector 313 Occ=0.000000D+00 E= 2.973027D+00
MO Center= 8.6D-01, 3.0D-02, 8.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.004688 16 C s 300 3.979584 14 C s
304 -2.614506 14 C s 362 2.621765 16 C s
267 -2.456449 12 C py 90 -2.415807 4 C s
187 2.412317 8 C s 229 -2.372868 10 C pz
261 2.376552 12 C s 222 -2.354087 10 C s
Vector 314 Occ=0.000000D+00 E= 2.979036D+00
MO Center= 5.1D-01, -2.1D-02, 4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.871586 2 C s 333 2.811152 15 C s
48 2.421483 2 C px 222 2.394321 10 C s
261 2.381457 12 C s 68 -2.003302 3 H s
439 1.770393 23 H s 226 -1.539197 10 C s
265 -1.530247 12 C s 6 1.478537 1 Cl s
Vector 315 Occ=0.000000D+00 E= 3.008742D+00
MO Center= 8.2D-01, 3.8D-02, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.790751 14 C s 358 7.784775 16 C s
222 -5.542406 10 C s 261 -5.530385 12 C s
86 5.412442 4 C s 183 5.401287 8 C s
329 -3.566346 15 C s 51 3.415181 2 C s
129 -2.855111 6 C s 158 -2.854374 7 C s
Vector 316 Occ=0.000000D+00 E= 3.045555D+00
MO Center= 1.7D+00, -2.8D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.428903 4 C s 183 -5.392130 8 C s
47 5.325819 2 C s 333 -5.146728 15 C s
329 -3.783610 15 C s 222 3.111767 10 C s
261 3.103610 12 C s 419 3.025322 21 H s
449 -3.024080 24 H s 459 3.017997 25 H s
Vector 317 Occ=0.000000D+00 E= 3.063498D+00
MO Center= 1.3D+00, -2.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.033621 4 C s 183 -8.027050 8 C s
125 -6.742582 6 C s 154 6.743293 7 C s
304 -4.946379 14 C s 362 4.943093 16 C s
222 -3.130423 10 C s 261 3.125914 12 C s
429 -2.420675 22 H s 469 2.423406 26 H s
Vector 318 Occ=0.000000D+00 E= 3.083499D+00
MO Center= 6.6D-01, -3.1D-01, 3.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.313125 4 C s 183 8.332681 8 C s
51 7.292495 2 C s 329 6.880111 15 C s
222 -5.582817 10 C s 261 -5.588802 12 C s
226 -4.444729 10 C s 265 -4.438265 12 C s
330 -4.215641 15 C px 333 4.038184 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101508D+00
MO Center= -1.7D-01, -2.5D-01, 2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.717820 14 C s 358 7.716910 16 C s
329 -6.537401 15 C s 222 -5.444115 10 C s
261 -5.441564 12 C s 86 4.808361 4 C s
183 4.820108 8 C s 301 -2.135137 14 C px
47 -2.118717 2 C s 359 -2.095537 16 C px
Vector 320 Occ=0.000000D+00 E= 3.130784D+00
MO Center= 9.7D-01, -1.7D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.441391 2 C s 86 -4.772263 4 C s
183 -4.691084 8 C s 329 3.686208 15 C s
22 -3.557480 1 Cl s 158 -3.220833 7 C s
129 -3.184083 6 C s 90 2.866915 4 C s
187 2.831429 8 C s 68 2.659820 3 H s
Vector 321 Occ=0.000000D+00 E= 3.131724D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.918219 14 C s 358 -3.831537 16 C s
126 -3.495856 6 C px 155 3.466718 7 C px
379 2.614492 17 H s 399 -2.571742 19 H s
183 2.232070 8 C s 86 -2.069292 4 C s
225 1.939722 10 C pz 263 1.852713 12 C py
Vector 322 Occ=0.000000D+00 E= 3.157020D+00
MO Center= 5.3D-01, -1.2D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.597578 4 C s 183 -5.600516 8 C s
125 -5.114109 6 C s 154 5.110906 7 C s
222 3.761799 10 C s 261 -3.769716 12 C s
389 2.664744 18 H s 409 -2.663443 20 H s
243 -2.629489 11 H s 282 2.627406 13 H s
Vector 323 Occ=0.000000D+00 E= 3.177876D+00
MO Center= 1.2D+00, -4.5D-01, 5.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.225411 2 C s 329 8.110541 15 C s
333 6.049676 15 C s 22 -4.727717 1 Cl s
222 -4.289807 10 C s 261 -4.292912 12 C s
226 -3.876226 10 C s 265 -3.871192 12 C s
129 -3.733794 6 C s 158 -3.737560 7 C s
Vector 324 Occ=0.000000D+00 E= 3.193978D+00
MO Center= 1.7D+00, -2.7D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.221776 14 C py 361 4.161577 16 C pz
300 4.002748 14 C s 358 -3.972250 16 C s
429 3.758899 22 H s 469 -3.762005 26 H s
125 3.448448 6 C s 154 -3.432419 7 C s
304 2.539683 14 C s 362 -2.545161 16 C s
Vector 325 Occ=0.000000D+00 E= 3.216552D+00
MO Center= 1.9D-01, -2.4D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.813044 2 C s 226 -3.335556 10 C s
265 -3.337477 12 C s 22 -3.165063 1 Cl s
86 -2.982220 4 C s 183 -2.982935 8 C s
47 2.792097 2 C s 68 2.772721 3 H s
90 2.643951 4 C s 187 2.646495 8 C s
Vector 326 Occ=0.000000D+00 E= 3.234591D+00
MO Center= 2.0D-01, -1.3D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.873166 6 C s 154 -6.885779 7 C s
86 -3.818470 4 C s 183 3.832407 8 C s
300 2.516740 14 C s 358 -2.528088 16 C s
222 -2.370274 10 C s 261 2.368354 12 C s
157 2.316955 7 C pz 127 2.204032 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260278D+00
MO Center= 6.0D-01, -1.5D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.329470 14 C s 358 6.335468 16 C s
125 5.147513 6 C s 154 5.149768 7 C s
86 -4.575587 4 C s 183 -4.581423 8 C s
22 4.518488 1 Cl s 107 -3.303084 5 H s
204 -3.304505 9 H s 329 -3.234017 15 C s
Vector 328 Occ=0.000000D+00 E= 3.296379D+00
MO Center= 1.0D+00, -4.6D-01, 5.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.519310 4 C s 183 2.496010 8 C s
51 2.289101 2 C s 300 -2.095025 14 C s
358 -2.091296 16 C s 107 2.000332 5 H s
204 1.991136 9 H s 47 1.854306 2 C s
82 -1.832807 4 C s 179 -1.824877 8 C s
Vector 329 Occ=0.000000D+00 E= 3.305997D+00
MO Center= 6.0D-01, 6.6D-03, 1.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.806891 4 C s 183 6.840895 8 C s
222 -6.132119 10 C s 261 -6.133723 12 C s
51 5.649065 2 C s 300 4.978220 14 C s
358 4.972656 16 C s 226 -4.346815 10 C s
265 -4.348569 12 C s 47 -4.092791 2 C s
Vector 330 Occ=0.000000D+00 E= 3.317776D+00
MO Center= 4.0D-01, -9.5D-02, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -8.812390 6 C s 154 8.815953 7 C s
86 8.615569 4 C s 183 -8.600360 8 C s
185 4.032067 8 C py 89 3.871050 4 C pz
155 3.730391 7 C px 126 -3.637557 6 C px
107 2.782671 5 H s 204 -2.783957 9 H s
Vector 331 Occ=0.000000D+00 E= 3.341685D+00
MO Center= -1.9D-02, -2.3D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.552585 10 C s 261 -8.551955 12 C s
86 8.369756 4 C s 183 -8.377824 8 C s
264 -4.939595 12 C pz 304 -4.959928 14 C s
362 4.956487 16 C s 224 -4.694429 10 C py
389 4.606078 18 H s 409 -4.609943 20 H s
Vector 332 Occ=0.000000D+00 E= 3.365543D+00
MO Center= 2.3D-01, 1.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.971376 10 C s 265 5.967967 12 C s
51 -5.102519 2 C s 333 -4.272507 15 C s
47 -4.115082 2 C s 222 3.794057 10 C s
261 3.804299 12 C s 329 -2.601769 15 C s
300 -2.131243 14 C s 358 -2.127420 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382658D+00
MO Center= -1.7D-01, -1.8D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.121211 15 C s 300 -5.728250 14 C s
358 -5.724064 16 C s 47 5.422360 2 C s
86 -3.082258 4 C s 183 -3.091884 8 C s
222 3.063919 10 C s 261 3.063285 12 C s
154 2.590010 7 C s 125 2.575879 6 C s
Vector 334 Occ=0.000000D+00 E= 3.392717D+00
MO Center= 9.5D-01, -5.4D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.035520 10 C s 261 -5.020958 12 C s
264 -4.552727 12 C pz 224 -4.289345 10 C py
243 3.689908 11 H s 282 -3.691218 13 H s
304 -3.319216 14 C s 362 3.322769 16 C s
183 -2.960666 8 C s 86 2.945334 4 C s
Vector 335 Occ=0.000000D+00 E= 3.401275D+00
MO Center= 5.8D-01, -3.0D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.790041 15 C s 47 2.537836 2 C s
439 2.512461 23 H s 125 2.192535 6 C s
330 -2.180950 15 C px 154 2.159577 7 C s
222 -1.968646 10 C s 243 -1.968733 11 H s
282 -1.976370 13 H s 261 -1.963371 12 C s
Vector 336 Occ=0.000000D+00 E= 3.414167D+00
MO Center= -1.8D-01, -1.3D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.341862 4 C s 183 -16.333584 8 C s
222 12.614551 10 C s 261 -12.622015 12 C s
125 -10.087077 6 C s 154 10.088580 7 C s
304 -7.453247 14 C s 362 7.449141 16 C s
185 6.437685 8 C py 89 6.260501 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.441710D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.794642 24 H s 334 -1.970143 15 C px
451 -1.966974 24 H s 51 -1.806272 2 C s
86 -1.719159 4 C s 183 -1.708345 8 C s
47 1.593318 2 C s 125 1.590180 6 C s
154 1.579825 7 C s 363 1.483026 16 C px
Vector 338 Occ=0.000000D+00 E= 3.447900D+00
MO Center= 1.1D+00, -2.9D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.267425 4 C s 183 -2.257720 8 C s
185 2.008067 8 C py 107 1.887997 5 H s
204 -1.860015 9 H s 89 1.816634 4 C pz
225 -1.613084 10 C pz 263 -1.616682 12 C py
304 -1.621127 14 C s 229 1.531786 10 C pz
Vector 339 Occ=0.000000D+00 E= 3.448037D+00
MO Center= 1.4D+00, -2.0D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.614278 15 C s 358 -5.012607 16 C s
300 -4.969299 14 C s 47 2.826223 2 C s
222 2.563168 10 C s 261 2.500405 12 C s
303 -2.070655 14 C pz 360 1.936135 16 C py
330 -1.666720 15 C px 451 -1.610137 24 H s
Vector 340 Occ=0.000000D+00 E= 3.467132D+00
MO Center= 6.9D-01, -9.4D-03, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.664327 10 C s 261 -8.627990 12 C s
300 5.803198 14 C s 358 -5.820038 16 C s
86 5.123307 4 C s 183 -5.123121 8 C s
224 -3.393185 10 C py 264 -3.388130 12 C pz
185 3.158819 8 C py 89 2.928095 4 C pz
Vector 341 Occ=0.000000D+00 E= 3.468760D+00
MO Center= 1.9D-02, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.020546 2 C s 226 -4.386185 10 C s
265 -4.363699 12 C s 47 4.075793 2 C s
333 2.498546 15 C s 261 -2.427721 12 C s
222 -2.334552 10 C s 87 1.829180 4 C px
184 1.815226 8 C px 54 1.777550 2 C pz
Vector 342 Occ=0.000000D+00 E= 3.495697D+00
MO Center= 3.0D-01, 3.6D-03, 8.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.674490 2 C s 226 -4.855465 10 C s
265 -4.856173 12 C s 47 -4.473408 2 C s
333 3.673898 15 C s 129 -3.081865 6 C s
158 -3.081777 7 C s 329 3.027205 15 C s
90 2.807305 4 C s 187 2.808481 8 C s
Vector 343 Occ=0.000000D+00 E= 3.516813D+00
MO Center= 9.0D-01, -2.8D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.630190 4 C s 183 -19.652571 8 C s
222 13.628646 10 C s 261 -13.620902 12 C s
125 -11.854752 6 C s 154 11.863391 7 C s
304 -9.369710 14 C s 362 9.364176 16 C s
300 -6.242232 14 C s 358 6.270966 16 C s
Vector 344 Occ=0.000000D+00 E= 3.535620D+00
MO Center= -1.7D-01, 2.8D-02, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -7.194336 8 C s 86 6.767206 4 C s
154 6.431612 7 C s 125 -6.285735 6 C s
222 3.767979 10 C s 261 -3.593051 12 C s
88 2.622337 4 C py 127 -2.601854 6 C py
186 2.586124 8 C pz 129 2.499426 6 C s
Vector 345 Occ=0.000000D+00 E= 3.535802D+00
MO Center= 1.6D+00, -4.7D-01, 6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.854349 4 C s 183 5.223164 8 C s
358 -4.117813 16 C s 300 -4.063250 14 C s
265 3.309981 12 C s 52 -3.289055 2 C px
51 -3.152648 2 C s 227 -3.164536 10 C px
226 3.144419 10 C s 185 -3.067300 8 C py
Vector 346 Occ=0.000000D+00 E= 3.550880D+00
MO Center= 2.8D-01, -3.1D-01, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.802267 15 C s 86 4.440583 4 C s
183 4.458476 8 C s 300 -4.136560 14 C s
358 -4.138014 16 C s 125 -3.580382 6 C s
154 -3.589403 7 C s 47 -3.352936 2 C s
185 -2.024838 8 C py 89 1.934665 4 C pz
Vector 347 Occ=0.000000D+00 E= 3.576784D+00
MO Center= 4.2D-01, -1.5D-01, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.828323 4 C s 183 6.784651 8 C s
329 5.505545 15 C s 300 -3.234689 14 C s
358 -3.239890 16 C s 47 -3.093228 2 C s
82 -2.287099 4 C s 179 -2.278661 8 C s
379 2.105987 17 H s 399 2.106298 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592775D+00
MO Center= 9.3D-01, 1.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.200242 4 C s 183 -15.194355 8 C s
222 11.872995 10 C s 261 -11.871463 12 C s
304 -6.670307 14 C s 362 6.667174 16 C s
125 -5.903154 6 C s 154 5.893432 7 C s
129 4.567070 6 C s 158 -4.578355 7 C s
Vector 349 Occ=0.000000D+00 E= 3.602503D+00
MO Center= 1.5D+00, -2.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.076592 8 C s 86 7.962633 4 C s
261 -7.091334 12 C s 222 7.000645 10 C s
304 -4.606632 14 C s 362 4.626689 16 C s
185 3.620035 8 C py 89 3.441992 4 C pz
225 3.061485 10 C pz 263 2.876220 12 C py
Vector 350 Occ=0.000000D+00 E= 3.603538D+00
MO Center= 2.1D-02, -1.1D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.315071 2 C s 226 -4.958134 10 C s
265 -4.890588 12 C s 158 -4.698294 7 C s
129 -4.641817 6 C s 333 3.088814 15 C s
86 2.791478 4 C s 183 2.453967 8 C s
186 2.339029 8 C pz 125 -2.184766 6 C s
Vector 351 Occ=0.000000D+00 E= 3.621387D+00
MO Center= -1.4D-01, 2.7D-02, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.881934 10 C s 261 -2.894388 12 C s
154 2.404074 7 C s 125 -2.389895 6 C s
93 -2.376776 4 C pz 88 -2.350022 4 C py
186 -2.337195 8 C pz 184 2.290723 8 C px
189 -2.261509 8 C py 87 -2.221536 4 C px
Vector 352 Occ=0.000000D+00 E= 3.641866D+00
MO Center= 7.6D-01, -2.0D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.571186 10 C s 261 -4.543169 12 C s
125 4.383909 6 C s 154 -4.405007 7 C s
358 -3.389904 16 C s 300 3.370795 14 C s
155 -2.068885 7 C px 429 -2.049409 22 H s
469 2.049475 26 H s 126 1.986141 6 C px
Vector 353 Occ=0.000000D+00 E= 3.644456D+00
MO Center= 4.5D-01, -5.8D-02, 8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -8.408724 4 C s 183 -8.413816 8 C s
47 8.231932 2 C s 51 -6.314352 2 C s
329 -4.987862 15 C s 185 2.546915 8 C py
89 -2.514564 4 C pz 330 2.343931 15 C px
125 2.263321 6 C s 129 2.245514 6 C s
Vector 354 Occ=0.000000D+00 E= 3.655598D+00
MO Center= 3.7D-01, -3.6D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.732366 4 C s 183 -14.662105 8 C s
125 -9.396857 6 C s 154 9.391833 7 C s
185 5.908395 8 C py 89 5.779513 4 C pz
129 5.377802 6 C s 158 -5.388427 7 C s
261 -4.128928 12 C s 222 4.085693 10 C s
Vector 355 Occ=0.000000D+00 E= 3.663681D+00
MO Center= 5.9D-01, -8.3D-02, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.575324 2 C s 222 8.611974 10 C s
261 8.601609 12 C s 183 -8.551434 8 C s
86 -8.454157 4 C s 51 -3.541995 2 C s
88 -2.965370 4 C py 129 2.929216 6 C s
158 2.896262 7 C s 300 -2.882007 14 C s
Vector 356 Occ=0.000000D+00 E= 3.666841D+00
MO Center= 5.6D-01, -5.8D-03, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.425674 14 C s 358 5.424433 16 C s
329 -5.157614 15 C s 183 3.397010 8 C s
86 3.345542 4 C s 47 3.290110 2 C s
222 -2.713863 10 C s 261 -2.722338 12 C s
179 -2.575840 8 C s 82 -2.561046 4 C s
Vector 357 Occ=0.000000D+00 E= 3.680950D+00
MO Center= 2.1D-01, -2.8D-02, 4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -5.794687 8 C s 86 5.729294 4 C s
49 2.144959 2 C py 50 1.892882 2 C pz
88 1.720584 4 C py 186 1.679354 8 C pz
261 1.460995 12 C s 222 -1.446550 10 C s
429 1.435128 22 H s 469 -1.435173 26 H s
Vector 358 Occ=0.000000D+00 E= 3.693811D+00
MO Center= 5.0D-01, -2.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.528757 10 C s 261 -10.569926 12 C s
300 4.673072 14 C s 358 -4.654513 16 C s
304 -4.283323 14 C s 362 4.277900 16 C s
419 -2.508507 21 H s 459 2.513152 25 H s
361 2.271408 16 C pz 302 2.236121 14 C py
Vector 359 Occ=0.000000D+00 E= 3.695677D+00
MO Center= 1.1D+00, -2.8D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.129876 8 C s 261 -6.561509 12 C s
222 6.131816 10 C s 86 -5.389231 4 C s
154 -5.105290 7 C s 125 4.823626 6 C s
264 -4.464583 12 C pz 224 -4.340742 10 C py
300 3.942312 14 C s 358 -3.635562 16 C s
Vector 360 Occ=0.000000D+00 E= 3.696056D+00
MO Center= 5.1D-01, -1.9D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.547165 4 C s 183 12.741327 8 C s
47 -10.455265 2 C s 329 -6.584896 15 C s
185 -4.387251 8 C py 226 4.197014 10 C s
89 4.170106 4 C pz 265 4.144326 12 C s
88 4.033384 4 C py 82 -3.884164 4 C s
Vector 361 Occ=0.000000D+00 E= 3.709823D+00
MO Center= 4.3D-01, 7.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.652273 2 C s 86 4.975624 4 C s
183 4.970366 8 C s 329 4.816585 15 C s
333 3.902863 15 C s 222 -3.607847 10 C s
261 -3.579665 12 C s 226 -3.289964 10 C s
265 -3.294513 12 C s 22 -2.416174 1 Cl s
Vector 362 Occ=0.000000D+00 E= 3.722341D+00
MO Center= 1.2D+00, -5.0D-02, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.896966 15 C px 261 3.824094 12 C s
222 3.796235 10 C s 334 2.705505 15 C px
218 -2.540129 10 C s 257 -2.545631 12 C s
47 -2.509196 2 C s 329 -2.505192 15 C s
243 2.246116 11 H s 282 2.247666 13 H s
Vector 363 Occ=0.000000D+00 E= 3.738972D+00
MO Center= 6.4D-01, -1.1D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.851273 4 C s 183 -5.775339 8 C s
154 -5.293997 7 C s 125 5.265270 6 C s
261 -3.836283 12 C s 222 3.804514 10 C s
223 -3.608262 10 C px 262 3.620811 12 C px
419 2.023467 21 H s 459 -2.029959 25 H s
Vector 364 Occ=0.000000D+00 E= 3.751449D+00
MO Center= 1.3D+00, -2.7D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.619859 4 C s 183 15.641162 8 C s
222 -8.822041 10 C s 261 -8.807513 12 C s
329 7.134610 15 C s 47 -6.365758 2 C s
125 -6.324162 6 C s 154 -6.297053 7 C s
185 -5.957164 8 C py 89 5.733447 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.771714D+00
MO Center= 4.3D-01, -2.4D-02, 4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.289203 4 C s 183 -18.297164 8 C s
222 15.328725 10 C s 261 -15.319228 12 C s
304 -9.462540 14 C s 362 9.464326 16 C s
125 -9.235913 6 C s 154 9.235159 7 C s
185 6.257404 8 C py 89 5.864858 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.779745D+00
MO Center= 6.8D-01, 5.5D-02, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.072338 2 C s 129 -2.447490 6 C s
158 -2.458485 7 C s 47 2.349046 2 C s
65 -2.150337 2 C dyz 268 -2.012245 12 C pz
228 1.939766 10 C py 22 -1.724915 1 Cl s
52 -1.619970 2 C px 333 1.497496 15 C s
Vector 367 Occ=0.000000D+00 E= 3.796777D+00
MO Center= 4.6D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.876975 2 C s 86 4.457810 4 C s
183 4.447733 8 C s 329 4.387896 15 C s
222 -3.421343 10 C s 261 -3.422952 12 C s
300 -2.958746 14 C s 358 -2.964108 16 C s
52 -2.513728 2 C px 89 2.270559 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.809313D+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
----- ------------ --------------- ----- ------------ ---------------
125 6.011142 6 C s 154 -5.999925 7 C s
86 -5.005228 4 C s 183 5.015406 8 C s
155 -3.255537 7 C px 126 3.196961 6 C px
304 2.354419 14 C s 362 -2.355813 16 C s
229 2.291969 10 C pz 267 2.118361 12 C py
Vector 369 Occ=0.000000D+00 E= 3.825937D+00
MO Center= 1.2D+00, -2.9D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.501802 4 C s 183 5.476575 8 C s
329 -4.149284 15 C s 300 2.653074 14 C s
358 2.651912 16 C s 52 2.544757 2 C px
22 2.364448 1 Cl s 330 2.035896 15 C px
218 -1.898074 10 C s 257 -1.896544 12 C s
Vector 370 Occ=0.000000D+00 E= 3.854305D+00
MO Center= 5.3D-02, 5.7D-03, -4.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.953009 2 C s 226 -4.026697 10 C s
265 -4.027851 12 C s 333 3.401571 15 C s
183 -2.903437 8 C s 86 -2.881622 4 C s
51 2.705548 2 C s 50 2.491915 2 C pz
49 -2.190079 2 C py 185 2.032047 8 C py
Vector 371 Occ=0.000000D+00 E= 3.869203D+00
MO Center= 9.7D-01, -1.8D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.056020 10 C s 261 -3.052188 12 C s
86 2.887213 4 C s 183 -2.880857 8 C s
389 -1.695758 18 H s 409 1.695020 20 H s
121 1.644880 6 C s 150 -1.641613 7 C s
304 -1.575419 14 C s 362 1.574596 16 C s
Vector 372 Occ=0.000000D+00 E= 3.875898D+00
MO Center= 7.2D-01, -3.3D-02, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.444779 4 C s 183 -4.431701 8 C s
222 -2.816198 10 C s 261 2.810889 12 C s
300 -2.678756 14 C s 358 2.689759 16 C s
125 -2.331621 6 C s 154 2.331330 7 C s
304 -2.272728 14 C s 362 2.271425 16 C s
Vector 373 Occ=0.000000D+00 E= 3.888483D+00
MO Center= 5.8D-01, -4.4D-02, 5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.964733 7 C s 125 2.927352 6 C s
126 2.251770 6 C px 155 -2.260862 7 C px
86 1.948571 4 C s 222 -1.939592 10 C s
88 1.922220 4 C py 379 -1.913894 17 H s
399 1.883570 19 H s 261 1.817139 12 C s
Vector 374 Occ=0.000000D+00 E= 3.890446D+00
MO Center= 2.9D-01, -1.1D-01, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.608967 4 C s 183 10.630820 8 C s
47 -6.989844 2 C s 226 5.843252 10 C s
265 5.826931 12 C s 333 -5.308310 15 C s
261 -4.537163 12 C s 222 -4.493367 10 C s
22 4.077515 1 Cl s 51 -3.734466 2 C s
Vector 375 Occ=0.000000D+00 E= 3.897975D+00
MO Center= 1.1D+00, -2.5D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.396514 2 C s 300 6.225371 14 C s
358 6.213750 16 C s 261 -5.379622 12 C s
222 -5.321250 10 C s 329 -4.431247 15 C s
22 2.226350 1 Cl s 218 2.096527 10 C s
257 2.105958 12 C s 48 2.034744 2 C px
Vector 376 Occ=0.000000D+00 E= 3.906131D+00
MO Center= 3.8D-01, -2.4D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.590283 4 C s 183 -11.622405 8 C s
125 -7.100231 6 C s 154 7.072731 7 C s
222 6.674996 10 C s 261 -6.585471 12 C s
185 4.899180 8 C py 89 4.615489 4 C pz
129 4.438746 6 C s 158 -4.450911 7 C s
Vector 377 Occ=0.000000D+00 E= 3.912356D+00
MO Center= -7.4D-02, 1.8D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.307415 2 C s 226 -6.977647 10 C s
265 -7.001755 12 C s 333 5.069628 15 C s
22 -2.978365 1 Cl s 54 2.984450 2 C pz
53 -2.656736 2 C py 47 -2.487734 2 C s
187 2.318741 8 C s 43 2.285136 2 C s
Vector 378 Occ=0.000000D+00 E= 3.935987D+00
MO Center= 7.2D-01, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.895813 6 C s 154 -10.887170 7 C s
86 -7.727433 4 C s 183 7.707635 8 C s
304 5.242708 14 C s 362 -5.243374 16 C s
185 -3.703184 8 C py 89 -3.575859 4 C pz
82 2.414739 4 C s 179 -2.411021 8 C s
Vector 379 Occ=0.000000D+00 E= 3.952401D+00
MO Center= 7.6D-01, -3.0D-01, 3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.159463 2 C s 51 2.485249 2 C s
333 2.469281 15 C s 43 -2.137691 2 C s
86 -2.050323 4 C s 183 -1.983346 8 C s
50 1.948672 2 C pz 226 -1.879120 10 C s
265 -1.871136 12 C s 49 -1.720290 2 C py
Vector 380 Occ=0.000000D+00 E= 3.959045D+00
MO Center= 1.1D+00, -2.7D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.145190 10 C s 261 -10.158799 12 C s
125 5.465889 6 C s 154 -5.449868 7 C s
300 3.501069 14 C s 358 -3.498685 16 C s
183 3.425133 8 C s 86 -3.392645 4 C s
224 -2.921565 10 C py 264 -2.902023 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.975207D+00
MO Center= 3.9D-01, -2.6D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.777718 6 C s 154 -4.768362 7 C s
47 4.678418 2 C s 329 3.618529 15 C s
300 -2.735966 14 C s 358 -2.739296 16 C s
68 -2.641425 3 H s 86 2.176102 4 C s
89 2.175631 4 C pz 185 -2.171301 8 C py
Vector 382 Occ=0.000000D+00 E= 3.988287D+00
MO Center= 6.3D-01, -3.6D-02, 6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.049717 6 C s 154 6.057543 7 C s
86 5.796277 4 C s 183 -5.756699 8 C s
261 -3.682458 12 C s 222 3.663528 10 C s
158 -2.628803 7 C s 129 2.615545 6 C s
300 2.227894 14 C s 358 -2.221300 16 C s
Vector 383 Occ=0.000000D+00 E= 3.991765D+00
MO Center= 5.4D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.597712 4 C s 183 -15.536651 8 C s
222 11.986613 10 C s 261 -12.000485 12 C s
125 -8.068865 6 C s 154 8.067638 7 C s
129 5.091238 6 C s 158 -5.103454 7 C s
82 -4.749358 4 C s 179 4.729634 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007791D+00
MO Center= 8.0D-01, -1.3D-02, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.423162 4 C s 183 13.490250 8 C s
47 -8.670474 2 C s 329 5.977913 15 C s
51 5.876448 2 C s 82 -4.354748 4 C s
179 -4.374388 8 C s 185 -3.574153 8 C py
89 3.359259 4 C pz 200 -3.170535 8 C dyy
Vector 385 Occ=0.000000D+00 E= 4.021778D+00
MO Center= 1.1D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.801814 2 C s 261 -3.189907 12 C s
222 -3.019419 10 C s 47 -2.609512 2 C s
86 2.495854 4 C s 158 -2.478254 7 C s
129 -2.387238 6 C s 183 2.240454 8 C s
439 -1.846013 23 H s 90 1.789298 4 C s
Vector 386 Occ=0.000000D+00 E= 4.024735D+00
MO Center= 4.3D-01, -2.0D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.286773 4 C s 183 -14.348739 8 C s
222 7.952561 10 C s 261 -7.899428 12 C s
125 -6.735575 6 C s 154 6.732077 7 C s
185 5.442749 8 C py 89 5.129953 4 C pz
129 5.055051 6 C s 158 -5.004766 7 C s
Vector 387 Occ=0.000000D+00 E= 4.046684D+00
MO Center= 1.3D+00, -2.6D-01, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.131233 4 C s 183 5.929292 8 C s
222 -3.401428 10 C s 261 -3.056800 12 C s
265 2.535478 12 C s 226 2.475314 10 C s
82 -2.354724 4 C s 333 -2.280416 15 C s
329 2.256192 15 C s 47 -2.221949 2 C s
Vector 388 Occ=0.000000D+00 E= 4.046935D+00
MO Center= 6.5D-01, -3.6D-01, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -13.203902 8 C s 86 12.519774 4 C s
185 6.381954 8 C py 89 5.816919 4 C pz
179 5.335260 8 C s 82 -5.108555 4 C s
358 4.701608 16 C s 154 4.627592 7 C s
125 -4.527454 6 C s 300 -4.532869 14 C s
Vector 389 Occ=0.000000D+00 E= 4.057152D+00
MO Center= 8.3D-01, -2.7D-01, 3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.247040 4 C s 183 12.174665 8 C s
82 -5.089751 4 C s 179 -5.063342 8 C s
22 -4.706899 1 Cl s 52 -4.511141 2 C px
185 -4.355451 8 C py 89 4.139152 4 C pz
333 3.904242 15 C s 47 -3.653355 2 C s
Vector 390 Occ=0.000000D+00 E= 4.069811D+00
MO Center= 8.4D-01, -1.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.257661 4 C s 183 10.244861 8 C s
333 4.146739 15 C s 47 -3.623463 2 C s
185 -3.628507 8 C py 300 -3.533244 14 C s
358 -3.529984 16 C s 89 3.443515 4 C pz
82 -3.346869 4 C s 179 -3.341945 8 C s
Vector 391 Occ=0.000000D+00 E= 4.096627D+00
MO Center= 1.2D+00, -4.2D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.655126 4 C s 183 -10.568635 8 C s
222 7.483583 10 C s 261 -7.511417 12 C s
129 4.351799 6 C s 158 -4.333920 7 C s
185 4.037781 8 C py 89 3.689427 4 C pz
88 3.501612 4 C py 187 -3.442189 8 C s
Vector 392 Occ=0.000000D+00 E= 4.101590D+00
MO Center= 1.2D+00, -3.1D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.619338 15 C s 51 4.006888 2 C s
183 -3.721173 8 C s 86 -3.540867 4 C s
22 -3.387847 1 Cl s 52 -3.008710 2 C px
439 2.882529 23 H s 226 -2.700921 10 C s
265 -2.641338 12 C s 154 2.311596 7 C s
Vector 393 Occ=0.000000D+00 E= 4.127953D+00
MO Center= 4.2D-01, -4.1D-01, 4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -15.525256 8 C s 86 15.400139 4 C s
222 8.419127 10 C s 261 -8.423416 12 C s
304 -7.774793 14 C s 362 7.767188 16 C s
125 -7.297927 6 C s 154 7.308772 7 C s
185 5.749021 8 C py 89 5.666906 4 C pz
Vector 394 Occ=0.000000D+00 E= 4.128793D+00
MO Center= -2.5D-01, -3.2D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.092422 4 C s 183 8.912735 8 C s
47 -6.724368 2 C s 329 4.585980 15 C s
300 -3.088861 14 C s 358 -3.072941 16 C s
82 -2.917706 4 C s 179 -2.863446 8 C s
333 2.767709 15 C s 185 -2.584087 8 C py
Vector 395 Occ=0.000000D+00 E= 4.140298D+00
MO Center= 2.8D-01, -2.2D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.222028 4 C s 183 -3.206626 8 C s
125 3.106149 6 C s 154 -3.104920 7 C s
300 -2.834080 14 C s 358 2.824877 16 C s
304 -2.642280 14 C s 362 2.639999 16 C s
130 -2.495529 6 C px 159 2.481146 7 C px
Vector 396 Occ=0.000000D+00 E= 4.146177D+00
MO Center= 8.1D-01, 5.8D-02, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.481390 2 C s 329 -4.702100 15 C s
183 -4.484572 8 C s 86 -4.455049 4 C s
358 3.994370 16 C s 300 3.972896 14 C s
261 -1.497153 12 C s 222 -1.478156 10 C s
332 1.462535 15 C pz 129 -1.371639 6 C s
Vector 397 Occ=0.000000D+00 E= 4.161726D+00
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.163740 4 C s 183 3.153774 8 C s
107 2.323868 5 H s 204 2.321548 9 H s
82 -1.958056 4 C s 179 -1.952679 8 C s
200 -1.665015 8 C dyy 105 -1.595059 4 C dzz
329 -1.493158 15 C s 222 -1.424801 10 C s
Vector 398 Occ=0.000000D+00 E= 4.167434D+00
MO Center= 1.4D+00, -3.0D-01, 4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.133827 10 C s 261 -9.118258 12 C s
304 -3.511297 14 C s 362 3.514765 16 C s
358 -3.388903 16 C s 300 3.369396 14 C s
183 -3.251035 8 C s 86 3.234438 4 C s
264 -2.884339 12 C pz 224 -2.809649 10 C py
Vector 399 Occ=0.000000D+00 E= 4.174282D+00
MO Center= 8.7D-01, -9.7D-02, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.653870 4 C s 183 -2.641034 8 C s
185 2.243620 8 C py 89 2.205289 4 C pz
129 2.030815 6 C s 158 -2.035254 7 C s
130 -1.946608 6 C px 265 1.929549 12 C s
159 1.919629 7 C px 226 -1.928466 10 C s
Vector 400 Occ=0.000000D+00 E= 4.185467D+00
MO Center= 7.6D-01, -6.7D-02, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.052852 10 C s 261 -12.056672 12 C s
304 -6.379051 14 C s 362 6.377747 16 C s
86 6.074438 4 C s 183 -6.076188 8 C s
224 -4.186061 10 C py 264 -4.193898 12 C pz
218 -3.026112 10 C s 257 3.031644 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198997D+00
MO Center= 7.5D-01, -2.4D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.676460 2 C s 265 -6.013602 12 C s
226 -5.941103 10 C s 47 4.504958 2 C s
183 -3.986228 8 C s 52 3.637768 2 C px
329 3.496851 15 C s 48 3.158649 2 C px
86 -2.905505 4 C s 22 2.764851 1 Cl s
Vector 402 Occ=0.000000D+00 E= 4.199167D+00
MO Center= 9.3D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.814663 4 C s 183 -8.392820 8 C s
125 -6.659537 6 C s 154 6.451074 7 C s
89 3.951890 4 C pz 185 3.905239 8 C py
82 -3.665735 4 C s 179 3.522850 8 C s
358 3.451956 16 C s 300 -3.344335 14 C s
Vector 403 Occ=0.000000D+00 E= 4.201620D+00
MO Center= 3.5D-01, -1.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.068729 15 C s 358 -2.970680 16 C s
222 2.951951 10 C s 261 2.929765 12 C s
300 -2.910861 14 C s 86 -2.309058 4 C s
183 -2.163809 8 C s 155 -2.061170 7 C px
126 -2.037206 6 C px 154 -1.900585 7 C s
Vector 404 Occ=0.000000D+00 E= 4.228094D+00
MO Center= 1.1D-02, -2.9D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -4.054559 10 C s 265 -4.058700 12 C s
51 3.779817 2 C s 333 3.227939 15 C s
47 -2.652406 2 C s 222 -2.085231 10 C s
261 -2.074041 12 C s 329 -1.831842 15 C s
218 1.695669 10 C s 257 1.691626 12 C s
Vector 405 Occ=0.000000D+00 E= 4.234643D+00
MO Center= 1.2D+00, -3.0D-01, 3.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -10.253114 8 C s 86 10.168944 4 C s
125 -6.596335 6 C s 154 6.565305 7 C s
185 5.046594 8 C py 222 5.039654 10 C s
304 -5.055663 14 C s 362 5.061929 16 C s
261 -4.968015 12 C s 89 4.807826 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.239685D+00
MO Center= 4.5D-01, -1.1D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.133357 2 C s 86 -6.557101 4 C s
183 -6.439327 8 C s 261 4.448545 12 C s
222 4.386642 10 C s 88 -2.423944 4 C py
186 2.213313 8 C pz 158 2.119963 7 C s
129 2.096242 6 C s 82 1.983247 4 C s
Vector 407 Occ=0.000000D+00 E= 4.275648D+00
MO Center= 9.6D-01, 3.4D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.710490 14 C s 358 5.729918 16 C s
222 -4.212844 10 C s 261 -4.200326 12 C s
47 -3.697103 2 C s 329 -3.129242 15 C s
301 -3.098040 14 C px 359 -3.089773 16 C px
225 -2.525945 10 C pz 263 2.394088 12 C py
Vector 408 Occ=0.000000D+00 E= 4.280013D+00
MO Center= 6.4D-01, -6.8D-01, 8.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.922769 4 C s 183 -5.810031 8 C s
222 -4.888646 10 C s 261 4.821089 12 C s
154 4.748458 7 C s 125 -4.709072 6 C s
130 2.793168 6 C px 159 -2.793552 7 C px
82 -2.431877 4 C s 179 2.389945 8 C s
Vector 409 Occ=0.000000D+00 E= 4.281072D+00
MO Center= 4.4D-01, 4.2D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.091742 2 C s 329 4.300934 15 C s
125 -4.030111 6 C s 154 -3.952713 7 C s
300 -3.765084 14 C s 358 -3.741156 16 C s
51 3.634919 2 C s 48 2.358566 2 C px
43 -2.335891 2 C s 223 1.676005 10 C px
Vector 410 Occ=0.000000D+00 E= 4.289815D+00
MO Center= 8.5D-01, -5.4D-01, 6.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.338360 4 C s 183 15.327583 8 C s
329 -13.122114 15 C s 222 -10.482661 10 C s
261 -10.499491 12 C s 47 -8.448363 2 C s
300 8.280387 14 C s 358 8.290131 16 C s
185 -5.218776 8 C py 82 -5.166825 4 C s
Vector 411 Occ=0.000000D+00 E= 4.295967D+00
MO Center= 9.6D-02, -9.1D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -11.629059 8 C s 86 11.538266 4 C s
261 7.123473 12 C s 222 -7.051045 10 C s
300 -6.820234 14 C s 358 6.760821 16 C s
88 4.689874 4 C py 179 4.416475 8 C s
82 -4.387772 4 C s 186 4.209322 8 C pz
Vector 412 Occ=0.000000D+00 E= 4.322449D+00
MO Center= 6.3D-01, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.549152 6 C s 154 -4.554540 7 C s
300 -4.138784 14 C s 358 4.147680 16 C s
155 -2.749616 7 C px 126 2.658471 6 C px
222 -2.467014 10 C s 261 2.458004 12 C s
121 -1.825805 6 C s 150 1.824699 7 C s
Vector 413 Occ=0.000000D+00 E= 4.327436D+00
MO Center= 6.4D-01, -1.1D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.443362 15 C s 47 4.390999 2 C s
300 -2.805813 14 C s 358 -2.809206 16 C s
264 2.309513 12 C pz 224 -2.291896 10 C py
88 -2.009406 4 C py 243 1.998991 11 H s
282 1.969796 13 H s 87 1.957832 4 C px
Vector 414 Occ=0.000000D+00 E= 4.328897D+00
MO Center= 2.9D-01, -9.1D-03, 6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.470206 6 C s 154 -9.486994 7 C s
222 6.773913 10 C s 261 -6.752171 12 C s
86 -3.937981 4 C s 183 3.919397 8 C s
89 -3.035067 4 C pz 263 -3.006902 12 C py
225 -2.905923 10 C pz 155 -2.881706 7 C px
Vector 415 Occ=0.000000D+00 E= 4.354784D+00
MO Center= -2.4D-01, -3.6D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.437148 6 C s 154 -9.426534 7 C s
300 -4.020361 14 C s 358 4.035244 16 C s
127 2.610788 6 C py 157 2.393923 7 C pz
225 1.986369 10 C pz 263 1.821799 12 C py
296 1.778711 14 C s 304 1.783309 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380113D+00
MO Center= 8.9D-01, -1.9D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.585493 4 C s 183 -13.625978 8 C s
300 -7.010469 14 C s 358 7.022205 16 C s
125 -6.808730 6 C s 154 6.813506 7 C s
304 -5.691482 14 C s 362 5.683430 16 C s
82 -4.449430 4 C s 179 4.459291 8 C s
Vector 417 Occ=0.000000D+00 E= 4.386427D+00
MO Center= 9.1D-01, -2.0D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.600865 4 C s 183 11.530895 8 C s
222 -7.685789 10 C s 261 -7.688942 12 C s
329 6.209178 15 C s 47 -6.140296 2 C s
333 4.220797 15 C s 218 3.136128 10 C s
257 3.129846 12 C s 125 -2.806630 6 C s
Vector 418 Occ=0.000000D+00 E= 4.390279D+00
MO Center= 8.2D-01, -4.0D-01, 4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.047393 10 C s 261 12.058729 12 C s
86 -5.651302 4 C s 183 -5.620437 8 C s
218 -4.992595 10 C s 257 -4.991999 12 C s
264 4.790921 12 C pz 47 -4.737490 2 C s
224 -4.678964 10 C py 51 -3.835833 2 C s
Vector 419 Occ=0.000000D+00 E= 4.428040D+00
MO Center= 2.5D-01, 2.4D-02, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.269162 4 C s 183 15.294050 8 C s
47 -9.480350 2 C s 329 8.109760 15 C s
222 -6.874686 10 C s 261 -6.902516 12 C s
125 -4.517712 6 C s 154 -4.539170 7 C s
300 -4.420365 14 C s 358 -4.426669 16 C s
Vector 420 Occ=0.000000D+00 E= 4.437394D+00
MO Center= 1.0D+00, 5.1D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.522469 10 C s 261 -8.538458 12 C s
125 7.515179 6 C s 86 -7.474803 4 C s
154 -7.504515 7 C s 183 7.443828 8 C s
223 4.485926 10 C px 262 -4.396306 12 C px
300 4.099612 14 C s 358 -3.996093 16 C s
Vector 421 Occ=0.000000D+00 E= 4.457711D+00
MO Center= 1.5D+00, -4.1D-01, 5.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.618182 15 C s 300 14.338068 14 C s
358 14.329857 16 C s 261 -7.425702 12 C s
222 -7.355722 10 C s 47 -5.310374 2 C s
330 4.135994 15 C px 301 -3.439976 14 C px
360 -3.420812 16 C py 86 3.371238 4 C s
Vector 422 Occ=0.000000D+00 E= 4.465142D+00
MO Center= 7.9D-01, -5.3D-01, 6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -12.669766 8 C s 86 12.575303 4 C s
222 9.629298 10 C s 261 -9.482101 12 C s
125 -7.787659 6 C s 154 7.798206 7 C s
362 5.869714 16 C s 304 -5.825976 14 C s
185 3.873856 8 C py 89 3.747182 4 C pz
Vector 423 Occ=0.000000D+00 E= 4.500912D+00
MO Center= 9.3D-02, 6.9D-02, -7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.011742 10 C s 261 -17.037203 12 C s
125 10.743244 6 C s 154 -10.746795 7 C s
86 10.066518 4 C s 183 -10.047578 8 C s
304 -5.906007 14 C s 362 5.898389 16 C s
262 5.096621 12 C px 223 -4.854951 10 C px
Vector 424 Occ=0.000000D+00 E= 4.519000D+00
MO Center= 6.9D-01, -2.9D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.227723 6 C s 154 -10.251807 7 C s
358 -5.956810 16 C s 300 5.850293 14 C s
86 -4.683846 4 C s 183 4.623426 8 C s
304 3.428428 14 C s 362 -3.391833 16 C s
127 3.163914 6 C py 155 -3.088610 7 C px
Vector 425 Occ=0.000000D+00 E= 4.524611D+00
MO Center= 3.8D-01, 2.9D-02, -1.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.951628 2 C s 154 -4.484186 7 C s
125 -4.397508 6 C s 48 3.493073 2 C px
329 -3.035595 15 C s 333 -2.812725 15 C s
183 2.396495 8 C s 86 2.367598 4 C s
43 -1.979886 2 C s 129 -1.897240 6 C s
Vector 426 Occ=0.000000D+00 E= 4.533207D+00
MO Center= 1.8D-01, -7.8D-01, 8.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.147743 2 C s 222 6.794488 10 C s
261 6.796056 12 C s 300 -6.778804 14 C s
358 -6.708754 16 C s 129 -4.485205 6 C s
158 -4.499977 7 C s 183 -3.987200 8 C s
86 -3.924253 4 C s 333 3.770454 15 C s
Vector 427 Occ=0.000000D+00 E= 4.564018D+00
MO Center= 4.9D-01, 4.1D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.956447 10 C s 261 -7.937766 12 C s
300 -5.355833 14 C s 358 5.337897 16 C s
125 5.216141 6 C s 154 -5.224197 7 C s
262 4.606231 12 C px 223 -4.519134 10 C px
185 -3.332751 8 C py 89 -3.101805 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610383D+00
MO Center= 4.5D-01, -1.4D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.903749 6 C s 154 -7.912902 7 C s
86 -4.042929 4 C s 183 4.054134 8 C s
107 3.609303 5 H s 204 -3.604400 9 H s
127 2.519089 6 C py 157 2.506998 7 C pz
104 -2.403353 4 C dyz 304 2.397622 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634260D+00
MO Center= 1.8D-02, 5.2D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.330861 4 C s 183 -6.320846 8 C s
51 -6.187829 2 C s 6 5.813887 1 Cl s
300 -4.775691 14 C s 358 -4.774132 16 C s
222 4.029057 10 C s 261 4.030974 12 C s
329 3.587797 15 C s 82 3.291303 4 C s
Vector 430 Occ=0.000000D+00 E= 4.698591D+00
MO Center= 6.8D-01, -2.2D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.425998 10 C s 261 -9.418353 12 C s
125 -7.803893 6 C s 154 7.801557 7 C s
86 5.201029 4 C s 183 -5.221531 8 C s
300 -4.976017 14 C s 358 4.970928 16 C s
264 -4.584131 12 C pz 224 -4.461084 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713958D+00
MO Center= -1.0D-01, -1.6D-02, 1.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.232736 1 Cl s 51 -8.104761 2 C s
47 6.253658 2 C s 22 -3.760036 1 Cl s
129 3.759343 6 C s 158 3.763393 7 C s
329 -3.691473 15 C s 5 3.455867 1 Cl s
333 3.454084 15 C s 32 -3.311477 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.755371D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.242461 5 H s 204 -5.137119 9 H s
104 -3.725475 4 C dyz 200 3.084798 8 C dyy
201 3.032648 8 C dyz 105 -2.814756 4 C dzz
300 2.739206 14 C s 358 -2.517431 16 C s
125 2.465969 6 C s 154 -2.427236 7 C s
Vector 433 Occ=0.000000D+00 E= 4.755900D+00
MO Center= -6.6D-01, 3.9D-01, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.507787 1 Cl s 86 5.248533 4 C s
183 5.179918 8 C s 226 4.802402 10 C s
358 4.822533 16 C s 265 4.797767 12 C s
300 4.699332 14 C s 51 -4.660283 2 C s
5 4.394508 1 Cl s 22 -3.831612 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.847635D+00
MO Center= 1.0D-01, -3.5D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.282961 4 C s 183 9.281865 8 C s
222 -4.433279 10 C s 261 -4.428475 12 C s
82 -3.623977 4 C s 179 -3.623169 8 C s
185 -3.438849 8 C py 89 3.287893 4 C pz
129 -2.427244 6 C s 158 -2.427970 7 C s
Vector 435 Occ=0.000000D+00 E= 4.943841D+00
MO Center= 9.4D-01, -6.0D-03, 4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.117525 10 C s 261 -5.111050 12 C s
129 4.151405 6 C s 158 -4.149075 7 C s
90 4.032542 4 C s 187 -4.034687 8 C s
125 -3.976430 6 C s 154 3.975019 7 C s
226 -3.336581 10 C s 265 3.336278 12 C s
Vector 436 Occ=0.000000D+00 E= 4.959839D+00
MO Center= -1.4D-01, 9.2D-02, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.077726 6 C s 158 4.080865 7 C s
226 -2.886512 10 C s 265 -2.888149 12 C s
51 -2.409788 2 C s 333 2.402445 15 C s
125 -2.378217 6 C s 154 -2.385156 7 C s
90 -2.207692 4 C s 187 -2.205734 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035280D+00
MO Center= 5.8D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.466209 10 C s 261 5.463841 12 C s
51 4.480244 2 C s 218 -3.064388 10 C s
257 -3.063865 12 C s 226 -2.611841 10 C s
265 -2.610269 12 C s 52 2.442738 2 C px
280 -2.132124 12 C dzz 47 -2.102936 2 C s
Vector 438 Occ=0.000000D+00 E= 5.070133D+00
MO Center= 2.2D-01, -2.2D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.060848 6 C s 154 -3.061238 7 C s
222 2.346843 10 C s 261 -2.350530 12 C s
227 -2.006990 10 C px 266 2.005253 12 C px
121 -1.374506 6 C s 150 1.374667 7 C s
142 -1.230992 6 C dyy 173 1.236832 7 C dzz
Vector 439 Occ=0.000000D+00 E= 5.128424D+00
MO Center= 1.5D+00, -6.0D-01, 7.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.587841 4 C s 183 5.589349 8 C s
47 -3.550364 2 C s 300 -3.329739 14 C s
358 -3.328285 16 C s 51 3.032231 2 C s
333 2.322731 15 C s 226 -2.285145 10 C s
265 -2.284236 12 C s 82 -2.041912 4 C s
Vector 440 Occ=0.000000D+00 E= 5.146145D+00
MO Center= 1.3D+00, -7.2D-01, 8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.705908 15 C s 300 -4.523521 14 C s
358 -4.527055 16 C s 47 4.395248 2 C s
325 -2.178222 15 C s 333 -1.972488 15 C s
222 1.878509 10 C s 261 1.883241 12 C s
296 1.663671 14 C s 354 1.665615 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168078D+00
MO Center= -2.5D-01, 4.5D-01, -5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.818191 4 C s 183 7.817243 8 C s
47 -4.938132 2 C s 222 -4.765578 10 C s
261 -4.762469 12 C s 82 -2.620576 4 C s
179 -2.620515 8 C s 218 1.942661 10 C s
257 1.941355 12 C s 200 -1.704655 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.212464D+00
MO Center= 1.1D+00, -2.6D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.014141 15 C s 300 -4.491300 14 C s
358 -4.481714 16 C s 222 4.434580 10 C s
261 4.440969 12 C s 226 -2.792096 10 C s
265 -2.794116 12 C s 51 2.569420 2 C s
218 -1.832554 10 C s 257 -1.834891 12 C s
Vector 443 Occ=0.000000D+00 E= 5.229077D+00
MO Center= 8.9D-01, 3.1D-02, 3.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.893211 10 C s 261 -7.880905 12 C s
125 5.765019 6 C s 154 -5.768184 7 C s
218 -2.563318 10 C s 257 2.558800 12 C s
358 -2.374617 16 C s 300 2.351094 14 C s
275 2.056744 12 C dxx 236 -2.032213 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.240931D+00
MO Center= 2.2D+00, -5.4D-02, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.990461 6 C s 154 -2.989389 7 C s
86 -2.268966 4 C s 183 2.275677 8 C s
300 2.147378 14 C s 358 -2.146932 16 C s
264 1.479546 12 C pz 224 1.373429 10 C py
429 1.164495 22 H s 469 -1.164956 26 H s
Vector 445 Occ=0.000000D+00 E= 5.265510D+00
MO Center= 2.1D+00, -8.6D-01, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.135858 15 C s 300 -4.270516 14 C s
358 -4.272167 16 C s 330 -2.277309 15 C px
325 -1.819289 15 C s 334 1.675209 15 C px
439 1.660104 23 H s 301 1.417880 14 C px
359 1.390674 16 C px 449 -1.361678 24 H s
Vector 446 Occ=0.000000D+00 E= 5.300693D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.841649 6 C s 154 4.838353 7 C s
86 4.462613 4 C s 183 -4.457779 8 C s
155 2.699393 7 C px 126 -2.665531 6 C px
300 -2.393727 14 C s 358 2.374728 16 C s
379 1.915260 17 H s 399 -1.914933 19 H s
Vector 447 Occ=0.000000D+00 E= 5.406324D+00
MO Center= -5.5D-02, 1.7D-03, -4.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.707219 4 C s 183 -9.708336 8 C s
125 -6.986789 6 C s 154 6.987326 7 C s
222 6.521409 10 C s 261 -6.522612 12 C s
304 -4.786990 14 C s 362 4.786409 16 C s
82 -4.356793 4 C s 179 4.357608 8 C s
Vector 448 Occ=0.000000D+00 E= 8.915050D+00
MO Center= 3.3D-01, 4.8D-02, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.706768 2 C s 86 -6.964065 4 C s
183 -6.970085 8 C s 43 2.862132 2 C s
154 2.845819 7 C s 125 2.814662 6 C s
358 2.566427 16 C s 300 2.541768 14 C s
329 2.492214 15 C s 51 -2.248102 2 C s
Vector 449 Occ=0.000000D+00 E= 8.917663D+00
MO Center= -6.9D-03, 3.2D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.700123 2 C s 51 -5.339950 2 C s
43 4.183421 2 C s 358 -3.742424 16 C s
300 -3.697532 14 C s 226 2.956069 10 C s
265 2.966512 12 C s 66 -2.638276 2 C dzz
64 -2.614142 2 C dyy 61 -2.584822 2 C dxx
Vector 450 Occ=0.000000D+00 E= 8.917893D+00
MO Center= 9.0D-01, -4.6D-01, 5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.051294 6 C s 154 -7.030960 7 C s
300 6.508349 14 C s 358 -6.477261 16 C s
222 3.447130 10 C s 261 -3.458397 12 C s
296 2.648602 14 C s 354 -2.626556 16 C s
121 2.016109 6 C s 150 -2.005442 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936192D+00
MO Center= 2.3D+00, -6.4D-01, 8.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.895022 15 C s 300 -5.110616 14 C s
358 -5.103326 16 C s 325 4.070978 15 C s
51 -3.158542 2 C s 343 -3.153607 15 C dxx
346 -2.814188 15 C dyy 348 -2.821859 15 C dzz
337 -2.684804 15 C dxx 340 -2.655215 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.955036D+00
MO Center= 1.0D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.771914 10 C s 261 -7.771098 12 C s
125 4.570242 6 C s 154 -4.572147 7 C s
300 -4.334408 14 C s 358 4.338322 16 C s
86 3.164746 4 C s 183 -3.163808 8 C s
296 -2.598544 14 C s 354 2.600035 16 C s
Vector 453 Occ=0.000000D+00 E= 8.959452D+00
MO Center= 3.4D-01, -8.1D-03, 2.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.061565 4 C s 183 9.066141 8 C s
222 -4.695683 10 C s 261 -4.687642 12 C s
125 -3.650950 6 C s 154 -3.650814 7 C s
300 3.521015 14 C s 358 3.522100 16 C s
51 -3.447579 2 C s 200 -2.331349 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.006327D+00
MO Center= 5.4D-01, 1.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 11.056791 10 C s 261 -11.048464 12 C s
300 4.212831 14 C s 358 -4.217017 16 C s
86 -3.729734 4 C s 183 3.715792 8 C s
241 -2.534474 10 C dzz 278 2.502389 12 C dyy
280 2.449077 12 C dzz 239 -2.424527 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014333D+00
MO Center= -1.2D-01, -5.2D-01, 5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.083351 6 C s 154 5.089989 7 C s
86 3.962711 4 C s 183 3.970470 8 C s
329 -3.679512 15 C s 51 -3.193322 2 C s
121 3.168057 6 C s 150 3.175022 7 C s
261 -3.059488 12 C s 222 -3.017500 10 C s
Vector 456 Occ=0.000000D+00 E= 9.044624D+00
MO Center= -2.3D-01, 6.9D-02, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.721831 4 C s 183 -14.715745 8 C s
222 8.878862 10 C s 261 -8.874799 12 C s
125 -7.975471 6 C s 154 7.971421 7 C s
304 -6.626181 14 C s 362 6.625437 16 C s
105 -3.068029 4 C dzz 200 3.079366 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.101918D+00
MO Center= 8.8D-01, 1.4D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.762332 10 C s 261 6.761644 12 C s
226 -5.082252 10 C s 265 -5.081508 12 C s
86 4.405992 4 C s 183 4.413566 8 C s
329 3.439854 15 C s 333 3.382969 15 C s
280 -2.331151 12 C dzz 239 -2.297477 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446643D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.283237 1 Cl s 51 -4.918190 2 C s
5 4.725597 1 Cl s 3 -3.144960 1 Cl s
26 -2.690829 1 Cl dxx 29 -2.687616 1 Cl dyy
31 -2.687114 1 Cl dzz 226 2.492786 10 C s
265 2.492531 12 C s 35 -2.333625 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623098D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.110425 4 C s 183 -4.110604 8 C s
11 2.608662 1 Cl py 8 2.591388 1 Cl py
12 2.286079 1 Cl pz 9 2.270942 1 Cl pz
222 2.050425 10 C s 261 -2.049980 12 C s
14 -1.879635 1 Cl py 185 1.760872 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642348D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.878166 2 C s 9 -2.541951 1 Cl pz
12 -2.554586 1 Cl pz 8 2.254015 1 Cl py
11 2.265192 1 Cl py 15 1.865432 1 Cl pz
14 -1.654565 1 Cl py 43 -1.526484 2 C s
226 -1.157029 10 C s 265 -1.156767 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784977D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.799777 2 C s 7 -3.563124 1 Cl px
10 -3.535703 1 Cl px 13 2.879917 1 Cl px
51 -2.778979 2 C s 22 2.723951 1 Cl s
16 -2.360102 1 Cl px 86 -2.365342 4 C s
183 -2.365310 8 C s 6 -2.023817 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.554928D+01
MO Center= 2.0D+00, -3.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.803336 14 C s 358 5.803105 16 C s
329 4.238056 15 C s 226 -3.750355 10 C s
265 -3.750209 12 C s 129 3.388625 6 C s
158 3.388293 7 C s 47 3.276890 2 C s
296 3.255781 14 C s 354 3.255157 16 C s
Vector 463 Occ=0.000000D+00 E= 3.581771D+01
MO Center= 1.7D+00, -5.8D-01, 7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.230273 15 C s 300 -4.398971 14 C s
358 -4.395452 16 C s 321 -3.605717 15 C s
325 3.398990 15 C s 333 -3.284563 15 C s
343 -2.976937 15 C dxx 346 -2.903920 15 C dyy
348 -2.892815 15 C dzz 125 -2.534409 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592304D+01
MO Center= 1.4D+00, -2.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.761481 14 C s 358 -7.764837 16 C s
125 3.549637 6 C s 154 -3.557570 7 C s
222 -2.783380 10 C s 261 2.791575 12 C s
296 2.748044 14 C s 354 -2.748361 16 C s
292 -2.719161 14 C s 350 2.719631 16 C s
Vector 465 Occ=0.000000D+00 E= 3.602789D+01
MO Center= -7.4D-01, -2.2D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.856107 2 C s 125 5.748026 6 C s
154 5.747809 7 C s 47 -5.315873 2 C s
86 -3.638065 4 C s 183 -3.639497 8 C s
22 -3.083367 1 Cl s 43 -3.019768 2 C s
121 2.662606 6 C s 150 2.663691 7 C s
Vector 466 Occ=0.000000D+00 E= 3.613632D+01
MO Center= 2.9D-01, -4.4D-01, 5.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.538272 6 C s 154 -5.526218 7 C s
222 -5.407422 10 C s 261 5.414006 12 C s
300 -5.164622 14 C s 358 5.165143 16 C s
121 2.728999 6 C s 150 -2.724062 7 C s
86 2.506644 4 C s 183 -2.507530 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625392D+01
MO Center= -4.8D-01, 5.8D-02, -8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.743190 2 C s 47 8.496340 2 C s
125 5.449732 6 C s 154 5.443350 7 C s
43 4.233106 2 C s 86 -3.675840 4 C s
183 -3.666299 8 C s 39 -3.370116 2 C s
226 2.971578 10 C s 265 2.973087 12 C s
Vector 468 Occ=0.000000D+00 E= 3.643807D+01
MO Center= 4.5D-01, 2.0D-02, -1.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.074612 6 C s 154 -6.074112 7 C s
222 6.000123 10 C s 261 -5.981331 12 C s
86 -3.855062 4 C s 183 3.873744 8 C s
218 3.042714 10 C s 257 -3.032641 12 C s
214 -2.578390 10 C s 253 2.570146 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652157D+01
MO Center= 1.0D+00, 2.6D-01, -2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.695081 10 C s 261 6.709493 12 C s
226 -3.909942 10 C s 265 -3.913301 12 C s
218 3.574157 10 C s 257 3.581994 12 C s
329 3.076501 15 C s 214 -2.854315 10 C s
253 -2.860909 12 C s 333 2.472735 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661385D+01
MO Center= 1.2D-01, 1.5D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.565718 4 C s 183 5.562013 8 C s
47 -4.999078 2 C s 51 -3.090730 2 C s
82 3.037406 4 C s 179 3.040868 8 C s
78 -2.512825 4 C s 175 -2.514218 8 C s
222 -2.258772 10 C s 93 -2.243012 4 C pz
Vector 471 Occ=0.000000D+00 E= 3.684898D+01
MO Center= 5.1D-02, 1.7D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.236273 4 C s 179 -4.234122 8 C s
222 3.281123 10 C s 261 -3.284886 12 C s
189 -2.828804 8 C py 78 -2.768622 4 C s
93 -2.758895 4 C pz 175 2.766450 8 C s
86 2.712234 4 C s 183 -2.705867 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408128 1 Cl s
51 -1.130371 2 C s 5 1.056088 1 Cl s
4 0.764926 1 Cl s 26 -0.635638 1 Cl dxx
29 -0.635144 1 Cl dyy 31 -0.635046 1 Cl dzz
center of mass
--------------
x = -0.16411902 y = 0.04230825 z = -0.05517218
moments of inertia (a.u.)
------------------
990.447679340417 320.374336303774 -433.435383392083
320.374336303774 2561.399265702231 40.352715084447
-433.435383392083 40.352715084447 2520.219881239239
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.971659 0.354441 0.354441 0.262776
1 0 1 0 -0.056862 0.242509 0.242509 -0.541880
1 0 0 1 0.106348 -0.265810 -0.265810 0.637968
2 2 0 0 -59.948105 -582.369861 -582.369861 1104.791616
2 1 1 0 1.388066 83.044391 83.044391 -164.700717
2 1 0 1 -1.778599 -112.407788 -112.407788 223.036978
2 0 2 0 -55.304024 -173.317197 -173.317197 291.330371
2 0 1 1 -0.004889 9.932700 9.932700 -19.870289
2 0 0 2 -55.430568 -183.855977 -183.855977 312.281386
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.303508 1.160655 -1.550262 0.000158 -0.000030 0.000038
2 C -1.905627 1.280821 -1.542252 -0.000348 -0.000024 0.000002
3 H -1.413607 2.607982 -3.035328 -0.000130 0.000352 -0.000408
4 C -0.601271 -1.286369 -1.799212 0.000000 -0.000569 -0.000082
5 H -1.082970 -2.347796 -3.494970 -0.000194 0.000277 0.000073
6 C -1.344303 -2.591846 0.676071 0.000304 -0.000010 -0.000307
7 C -1.426782 -0.389178 2.606862 0.000376 0.000288 0.000006
8 C -0.721357 1.924536 1.015331 -0.000046 0.000211 0.000568
9 H -1.309890 3.722114 1.825535 -0.000177 -0.000122 -0.000283
10 C 2.084392 1.845188 0.230200 0.000143 -0.000301 -0.000144
11 H 2.543152 3.637925 -0.682643 0.000100 0.000061 0.000022
12 C 2.167492 -0.379578 -1.720476 0.000110 0.000201 0.000219
13 H 2.666959 0.311187 -3.599542 0.000096 -0.000032 -0.000049
14 C 4.196146 -2.223106 -0.777039 -0.000038 -0.000014 -0.000249
15 C 4.641022 -1.592999 2.014830 -0.000005 -0.000053 0.000059
16 C 4.066455 1.235653 2.256052 -0.000036 0.000259 -0.000026
17 H -0.019087 -4.077730 1.200888 0.000005 0.000008 0.000239
18 H -3.196732 -3.472447 0.484876 -0.000098 -0.000157 -0.000137
19 H -0.147636 -0.659634 4.197403 -0.000006 -0.000229 0.000016
20 H -3.320956 -0.163542 3.384619 -0.000129 0.000150 0.000123
21 H 5.936756 -1.916957 -1.845050 0.000061 -0.000324 -0.000074
22 H 3.671570 -4.198013 -1.067076 -0.000195 -0.000097 0.000104
23 H 6.560255 -2.048207 2.615966 -0.000022 0.000169 -0.000193
24 H 3.372237 -2.691155 3.212834 0.000227 -0.000039 0.000050
25 H 5.777621 2.327877 1.877869 0.000043 0.000123 0.000322
26 H 3.447735 1.756655 4.154839 -0.000198 -0.000098 0.000111
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 361.33 |
----------------------------------------
| WALL | 0.29 | 361.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -849.81366981 -2.3D-05 0.00049 0.00008 0.00510 0.01877 12209.7
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 1.79921 -0.00016
2 Stretch 2 3 1.08871 0.00049
3 Stretch 2 4 1.52985 0.00023
4 Stretch 2 8 1.52987 0.00024
5 Stretch 4 5 1.08890 -0.00016
6 Stretch 4 6 1.53218 -0.00010
7 Stretch 4 12 1.54231 0.00016
8 Stretch 6 7 1.55063 0.00024
9 Stretch 6 17 1.08958 0.00006
10 Stretch 6 18 1.09009 0.00017
11 Stretch 7 8 1.53223 -0.00009
12 Stretch 7 19 1.08954 0.00004
13 Stretch 7 20 1.09012 0.00018
14 Stretch 8 9 1.08888 -0.00017
15 Stretch 8 10 1.54235 0.00016
16 Stretch 10 11 1.09191 0.00007
17 Stretch 10 12 1.56637 0.00018
18 Stretch 10 16 1.53408 0.00005
19 Stretch 12 13 1.09189 0.00006
20 Stretch 12 14 1.53408 0.00005
21 Stretch 14 15 1.53274 0.00017
22 Stretch 14 21 1.09273 0.00004
23 Stretch 14 22 1.09215 0.00013
24 Stretch 15 16 1.53275 0.00017
25 Stretch 15 23 1.09119 -0.00011
26 Stretch 15 24 1.09105 -0.00009
27 Stretch 16 25 1.09273 0.00004
28 Stretch 16 26 1.09217 0.00014
29 Bend 1 2 3 105.07544 -0.00004
30 Bend 1 2 4 114.79056 0.00001
31 Bend 1 2 8 114.79241 0.00002
32 Bend 2 4 5 115.19371 -0.00008
33 Bend 2 4 6 102.04082 0.00003
34 Bend 2 4 12 98.62300 0.00006
35 Bend 2 8 7 102.03681 0.00002
36 Bend 2 8 9 115.19370 -0.00008
37 Bend 2 8 10 98.62495 0.00006
38 Bend 3 2 4 113.60468 0.00005
39 Bend 3 2 8 113.60456 0.00005
40 Bend 4 2 8 95.25178 -0.00009
41 Bend 4 6 7 103.39152 0.00002
42 Bend 4 6 17 112.21690 0.00008
43 Bend 4 6 18 110.13076 -0.00006
44 Bend 4 12 10 103.00165 0.00000
45 Bend 4 12 13 108.02984 0.00003
46 Bend 4 12 14 118.40624 -0.00008
47 Bend 5 4 6 114.32221 0.00003
48 Bend 5 4 12 113.89949 0.00005
49 Bend 6 4 12 111.16005 -0.00010
50 Bend 6 7 8 103.39281 0.00002
51 Bend 6 7 19 113.12804 -0.00006
52 Bend 6 7 20 110.91512 0.00003
53 Bend 7 6 17 113.11817 -0.00007
54 Bend 7 6 18 110.92706 0.00004
55 Bend 7 8 9 114.32784 0.00004
56 Bend 7 8 10 111.15186 -0.00010
57 Bend 8 7 19 112.22361 0.00008
58 Bend 8 7 20 110.12157 -0.00006
59 Bend 8 10 11 108.03188 0.00003
60 Bend 8 10 12 103.00349 -0.00000
61 Bend 8 10 16 118.40167 -0.00008
62 Bend 9 8 10 113.90256 0.00005
63 Bend 10 12 13 110.81319 0.00001
64 Bend 10 12 14 106.44792 0.00005
65 Bend 10 16 15 106.42506 -0.00009
66 Bend 10 16 25 109.10929 0.00006
67 Bend 10 16 26 112.63554 0.00003
68 Bend 11 10 12 110.80753 0.00001
69 Bend 11 10 16 109.86580 -0.00001
70 Bend 12 10 16 106.45718 0.00006
71 Bend 12 14 15 106.42894 -0.00009
72 Bend 12 14 21 109.10273 0.00005
73 Bend 12 14 22 112.63831 0.00003
74 Bend 13 12 14 109.86877 -0.00001
75 Bend 14 15 16 105.20395 0.00010
76 Bend 14 15 23 112.08170 -0.00002
77 Bend 14 15 24 110.46785 -0.00004
78 Bend 15 14 21 109.68257 0.00003
79 Bend 15 14 22 112.49866 0.00002
80 Bend 15 16 25 109.68894 0.00003
81 Bend 15 16 26 112.49553 0.00002
82 Bend 16 15 23 112.08220 -0.00003
83 Bend 16 15 24 110.46829 -0.00004
84 Bend 17 6 18 107.09392 -0.00000
85 Bend 19 7 20 107.09632 -0.00000
86 Bend 21 14 22 106.46511 -0.00003
87 Bend 23 15 24 106.60612 0.00002
88 Bend 25 16 26 106.46268 -0.00004
89 Torsion 1 2 4 5 58.22305 0.00001
90 Torsion 1 2 4 6 -66.23122 -0.00000
91 Torsion 1 2 4 12 179.83622 0.00007
92 Torsion 1 2 8 7 66.23010 0.00000
93 Torsion 1 2 8 9 -58.22833 -0.00001
94 Torsion 1 2 8 10 -179.84644 -0.00008
95 Torsion 2 4 6 7 -34.17959 -0.00002
96 Torsion 2 4 6 17 -156.40211 0.00000
97 Torsion 2 4 6 18 84.39619 0.00000
98 Torsion 2 4 12 10 36.69914 0.00002
99 Torsion 2 4 12 13 -80.60148 -0.00001
100 Torsion 2 4 12 14 153.78017 0.00004
101 Torsion 2 8 7 6 34.18304 0.00002
102 Torsion 2 8 7 19 156.42191 -0.00000
103 Torsion 2 8 7 20 -84.37522 0.00000
104 Torsion 2 8 10 11 80.61747 0.00001
105 Torsion 2 8 10 12 -36.67850 -0.00001
106 Torsion 2 8 10 16 -153.77005 -0.00004
107 Torsion 3 2 4 5 -62.73967 0.00002
108 Torsion 3 2 4 6 172.80605 0.00000
109 Torsion 3 2 4 12 58.87350 0.00008
110 Torsion 3 2 8 7 -172.80582 0.00000
111 Torsion 3 2 8 9 62.73574 -0.00002
112 Torsion 3 2 8 10 -58.88236 -0.00008
113 Torsion 4 2 8 7 -54.18602 0.00003
114 Torsion 4 2 8 9 -178.64446 0.00002
115 Torsion 4 2 8 10 59.73744 -0.00005
116 Torsion 4 6 7 8 -0.00275 0.00000
117 Torsion 4 6 7 19 -121.63536 -0.00007
118 Torsion 4 6 7 20 118.00353 -0.00005
119 Torsion 4 12 10 8 -0.01226 -0.00000
120 Torsion 4 12 10 11 -115.32866 -0.00004
121 Torsion 4 12 10 16 125.24436 -0.00007
122 Torsion 4 12 14 15 -97.15526 -0.00003
123 Torsion 4 12 14 21 144.56800 -0.00005
124 Torsion 4 12 14 22 26.57104 -0.00006
125 Torsion 5 4 2 8 178.64063 -0.00002
126 Torsion 5 4 6 7 -159.21336 0.00004
127 Torsion 5 4 6 17 78.56412 0.00007
128 Torsion 5 4 6 18 -40.63758 0.00006
129 Torsion 5 4 12 10 159.25515 -0.00002
130 Torsion 5 4 12 13 41.95453 -0.00004
131 Torsion 5 4 12 14 -83.66382 0.00000
132 Torsion 6 4 2 8 54.18635 -0.00003
133 Torsion 6 4 12 10 -69.85650 -0.00001
134 Torsion 6 4 12 13 172.84288 -0.00004
135 Torsion 6 4 12 14 47.22453 0.00001
136 Torsion 6 7 8 9 159.21723 -0.00004
137 Torsion 6 7 8 10 -70.11194 -0.00003
138 Torsion 7 6 4 12 70.11763 0.00002
139 Torsion 7 8 10 11 -172.83268 0.00003
140 Torsion 7 8 10 12 69.87135 0.00001
141 Torsion 7 8 10 16 -47.22020 -0.00001
142 Torsion 8 2 4 12 -59.74620 0.00005
143 Torsion 8 7 6 17 121.61553 0.00007
144 Torsion 8 7 6 18 -118.02471 0.00005
145 Torsion 8 10 12 13 115.30327 0.00004
146 Torsion 8 10 12 14 -125.26863 0.00007
147 Torsion 8 10 16 15 97.18188 0.00004
148 Torsion 8 10 16 25 -144.53258 0.00005
149 Torsion 8 10 16 26 -26.53603 0.00006
150 Torsion 9 8 7 19 -78.54390 -0.00006
151 Torsion 9 8 7 20 40.65898 -0.00006
152 Torsion 9 8 10 11 -41.94116 0.00004
153 Torsion 9 8 10 12 -159.23713 0.00002
154 Torsion 9 8 10 16 83.67132 -0.00001
155 Torsion 10 8 7 19 52.12693 -0.00005
156 Torsion 10 8 7 20 171.32981 -0.00004
157 Torsion 10 12 14 15 18.08140 -0.00004
158 Torsion 10 12 14 21 -100.19535 -0.00006
159 Torsion 10 12 14 22 141.80769 -0.00006
160 Torsion 10 16 15 14 29.32495 -0.00005
161 Torsion 10 16 15 23 151.37482 -0.00002
162 Torsion 10 16 15 24 -89.89890 -0.00004
163 Torsion 11 10 12 13 -0.01314 0.00000
164 Torsion 11 10 12 14 119.41497 0.00003
165 Torsion 11 10 16 15 -138.09941 0.00000
166 Torsion 11 10 16 25 -19.81386 0.00002
167 Torsion 11 10 16 26 98.18269 0.00003
168 Torsion 12 4 6 17 -52.10490 0.00005
169 Torsion 12 4 6 18 -171.30659 0.00005
170 Torsion 12 10 16 15 -18.06129 0.00004
171 Torsion 12 10 16 25 100.22425 0.00006
172 Torsion 12 10 16 26 -141.77920 0.00006
173 Torsion 12 14 15 16 -29.33435 0.00004
174 Torsion 12 14 15 23 -151.38455 0.00002
175 Torsion 12 14 15 24 89.88979 0.00004
176 Torsion 13 12 10 16 -119.44011 -0.00003
177 Torsion 13 12 14 15 138.12247 -0.00000
178 Torsion 13 12 14 21 19.84572 -0.00002
179 Torsion 13 12 14 22 -98.15124 -0.00003
180 Torsion 14 12 10 16 -0.01201 -0.00000
181 Torsion 14 15 16 25 -88.57822 -0.00008
182 Torsion 14 15 16 26 153.12989 -0.00006
183 Torsion 16 15 14 21 88.55990 0.00007
184 Torsion 16 15 14 22 -153.14744 0.00006
185 Torsion 17 6 7 19 -0.01709 -0.00000
186 Torsion 17 6 7 20 -120.37820 0.00003
187 Torsion 18 6 7 19 120.34268 -0.00003
188 Torsion 18 6 7 20 -0.01843 -0.00000
189 Torsion 21 14 15 23 -33.49030 0.00005
190 Torsion 21 14 15 24 -152.21596 0.00007
191 Torsion 22 14 15 23 84.80236 0.00004
192 Torsion 22 14 15 24 -33.92330 0.00005
193 Torsion 23 15 16 25 33.47165 -0.00005
194 Torsion 23 15 16 26 -84.82023 -0.00004
195 Torsion 24 15 16 25 152.19793 -0.00007
196 Torsion 24 15 16 26 33.90604 -0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08242E-06
Largest S eigenvalue : 8.36002E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.08D-06 1.59D-06 4.06D-06 4.85D-06 8.36D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 12211.2
Time prior to 1st pass: 12211.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8136757372 -1.62D+03 2.53D-05 2.26D-05 12378.2
d= 0,ls=0.0,diis 2 -849.8136793108 -3.57D-06 4.48D-06 6.28D-07 12545.1
d= 0,ls=0.0,diis 3 -849.8136792710 3.98D-08 2.82D-06 1.15D-06 12712.2
Total DFT energy = -849.813679270951
One electron energy = -2686.393764279619
Coulomb energy = 1156.354066396005
Exchange-Corr. energy = -87.707755436631
Nuclear repulsion energy = 767.933774049294
Numeric. integr. density = 91.999918875403
Total iterative time = 501.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028075D+01
MO Center= -1.0D+00, 6.8D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565265 2 C s 39 0.454932 2 C s
51 -0.051161 2 C s 47 0.049095 2 C s
43 0.029082 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023320D+01
MO Center= -3.6D-01, 3.9D-01, -1.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.447592 8 C s 175 0.360051 8 C s
77 -0.344675 4 C s 78 -0.277248 4 C s
222 0.048359 10 C s 261 -0.041660 12 C s
154 0.040683 7 C s 179 0.039749 8 C s
125 -0.038497 6 C s 183 -0.036745 8 C s
Vector 4 Occ=2.000000D+00 E=-1.023318D+01
MO Center= -3.4D-01, -4.8D-02, -4.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.447566 4 C s 78 0.360088 4 C s
174 0.344642 8 C s 175 0.277296 8 C s
82 0.037606 4 C s 261 0.031593 12 C s
51 -0.031212 2 C s 179 0.028394 8 C s
329 -0.025005 15 C s
Vector 5 Occ=2.000000D+00 E=-1.022989D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399716 10 C s 252 0.399129 12 C s
214 0.321569 10 C s 253 0.321097 12 C s
218 0.026326 10 C s 257 0.026279 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022969D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399167 10 C s 252 -0.399753 12 C s
214 0.321148 10 C s 253 -0.321619 12 C s
86 -0.052776 4 C s 183 0.052783 8 C s
218 0.027244 10 C s 257 -0.027282 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022000D+01
MO Center= 2.2D+00, -3.1D-01, 3.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.403234 14 C s 349 0.387521 16 C s
292 0.324658 14 C s 350 0.312012 16 C s
320 0.081207 15 C s 321 0.065408 15 C s
300 0.037530 14 C s 358 0.035813 16 C s
Vector 8 Occ=2.000000D+00 E=-1.021999D+01
MO Center= 2.2D+00, -2.3D-01, 4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -0.407314 16 C s 291 0.391768 14 C s
350 -0.327815 16 C s 292 0.315299 14 C s
358 -0.044286 16 C s 300 0.042838 14 C s
Vector 9 Occ=2.000000D+00 E=-1.021877D+01
MO Center= 2.4D+00, -8.3D-01, 1.1D+00, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.559315 15 C s 321 0.450228 15 C s
291 -0.057470 14 C s 349 -0.057490 16 C s
329 0.056335 15 C s 292 -0.046254 14 C s
350 -0.046269 16 C s 51 -0.028289 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021765D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399768 6 C s 145 0.399493 7 C s
117 0.321707 6 C s 146 0.321486 7 C s
125 0.046375 6 C s 154 0.046359 7 C s
86 -0.026753 4 C s 183 -0.026768 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021743D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399528 6 C s 145 -0.399802 7 C s
117 0.321499 6 C s 146 -0.321720 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518474D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609601 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028698 1 Cl s 51 -0.025216 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254833D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230356 1 Cl px 10 0.330355 1 Cl px
13 0.054224 1 Cl px 8 0.034721 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245866D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925669 1 Cl py 9 0.811499 1 Cl pz
11 0.248480 1 Cl py 12 0.217833 1 Cl pz
14 0.039948 1 Cl py 15 0.035021 1 Cl pz
7 -0.034638 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245790D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926227 1 Cl pz 8 -0.811494 1 Cl py
12 0.248628 1 Cl pz 11 -0.217831 1 Cl py
15 0.039971 1 Cl pz 14 -0.035020 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.332432D-01
MO Center= -3.1D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234255 2 C s 5 0.197174 1 Cl s
82 0.182331 4 C s 179 0.182327 8 C s
218 0.147042 10 C s 257 0.147050 12 C s
121 0.114313 6 C s 150 0.114309 7 C s
4 -0.110277 1 Cl s 22 0.083784 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.621257D-01
MO Center= -1.4D-01, 2.2D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.431636 1 Cl s 4 -0.240356 1 Cl s
43 0.161150 2 C s 6 0.158518 1 Cl s
325 -0.159074 15 C s 296 -0.154878 14 C s
354 -0.154872 16 C s 22 0.141428 1 Cl s
218 -0.133323 10 C s 257 -0.133321 12 C s
Vector 18 Occ=2.000000D+00 E=-8.204886D-01
MO Center= -3.3D-01, -3.6D-02, 2.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.433870 1 Cl s 4 -0.239573 1 Cl s
325 0.170821 15 C s 6 0.158120 1 Cl s
296 0.149158 14 C s 354 0.149142 16 C s
121 -0.142216 6 C s 150 -0.142206 7 C s
3 -0.130538 1 Cl s 22 0.114164 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.741516D-01
MO Center= 5.8D-01, 2.8D-02, -7.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200799 4 C s 179 -0.200790 8 C s
218 -0.172792 10 C s 257 0.172836 12 C s
296 0.162848 14 C s 354 -0.162883 16 C s
121 0.113528 6 C s 150 -0.113613 7 C s
86 0.099761 4 C s 183 -0.099763 8 C s
Vector 20 Occ=2.000000D+00 E=-7.619006D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231030 6 C s 150 0.230970 7 C s
325 0.166312 15 C s 218 -0.152337 10 C s
257 -0.152285 12 C s 43 -0.111377 2 C s
117 -0.085676 6 C s 146 -0.085653 7 C s
5 0.082177 1 Cl s 296 0.070459 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073524D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246607 14 C s 354 -0.246603 16 C s
82 -0.150732 4 C s 179 0.150734 8 C s
86 -0.139022 4 C s 121 -0.138384 6 C s
150 0.138415 7 C s 183 0.139028 8 C s
292 -0.089262 14 C s 350 0.089260 16 C s
Vector 22 Occ=2.000000D+00 E=-6.916833D-01
MO Center= 3.3D-01, 4.1D-02, -3.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270847 2 C s 5 0.256142 1 Cl s
51 0.246170 2 C s 325 -0.230719 15 C s
218 0.165255 10 C s 257 0.165249 12 C s
226 -0.143514 10 C s 265 -0.143493 12 C s
4 -0.140851 1 Cl s 6 0.112007 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118820D-01
MO Center= 8.1D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225445 6 C s 150 -0.225461 7 C s
218 0.158823 10 C s 257 -0.158814 12 C s
296 0.099791 14 C s 354 -0.099834 16 C s
125 0.086095 6 C s 154 -0.086116 7 C s
117 -0.078556 6 C s 146 0.078563 7 C s
Vector 24 Occ=2.000000D+00 E=-5.921126D-01
MO Center= 1.5D+00, -2.2D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238993 15 C s 296 -0.195985 14 C s
354 -0.195960 16 C s 43 -0.173958 2 C s
5 0.141829 1 Cl s 51 0.105412 2 C s
449 0.096467 24 H s 6 0.087136 1 Cl s
16 -0.086397 1 Cl px 4 -0.080610 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748669D-01
MO Center= -2.7D-01, 1.7D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.217618 2 C s 82 -0.188202 4 C s
179 -0.188180 8 C s 5 -0.115081 1 Cl s
68 0.102189 3 H s 86 -0.100112 4 C s
183 -0.100162 8 C s 333 -0.097986 15 C s
124 0.085742 6 C pz 67 0.083792 3 H s
Vector 26 Occ=2.000000D+00 E=-5.373763D-01
MO Center= 3.0D-02, 8.2D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121806 8 C py 107 -0.116163 5 H s
204 -0.116375 9 H s 85 0.113244 4 C pz
260 0.100766 12 C pz 220 -0.100133 10 C py
153 -0.092186 7 C pz 123 0.091617 6 C py
46 0.085606 2 C pz 177 -0.085904 8 C py
Vector 27 Occ=2.000000D+00 E=-5.336985D-01
MO Center= 4.9D-01, 4.4D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.181765 10 C s 257 -0.181714 12 C s
86 0.142640 4 C s 183 -0.142722 8 C s
222 0.142247 10 C s 261 -0.142204 12 C s
82 0.114032 4 C s 179 -0.113883 8 C s
121 -0.105830 6 C s 150 0.105895 7 C s
Vector 28 Occ=2.000000D+00 E=-5.176083D-01
MO Center= 6.9D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.136598 2 C s 326 -0.098250 15 C px
68 0.096030 3 H s 122 0.093189 6 C px
151 0.092952 7 C px 226 -0.081020 10 C s
265 -0.081013 12 C s 333 0.081013 15 C s
439 -0.080264 23 H s 355 -0.076689 16 C px
Vector 29 Occ=2.000000D+00 E=-4.924225D-01
MO Center= 9.3D-01, -6.5D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130298 1 Cl px 22 0.119271 1 Cl s
52 0.115895 2 C px 129 0.113000 6 C s
158 0.113090 7 C s 298 0.103478 14 C py
6 -0.098741 1 Cl s 357 -0.097338 16 C pz
44 -0.091720 2 C px 5 -0.086246 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.564297D-01
MO Center= 1.0D+00, -2.9D-01, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.136430 24 H s 51 -0.130836 2 C s
16 0.125219 1 Cl px 326 -0.105342 15 C px
328 0.099766 15 C pz 22 0.096210 1 Cl s
448 0.092785 24 H s 355 -0.092305 16 C px
327 -0.091436 15 C py 297 -0.088036 14 C px
Vector 31 Occ=2.000000D+00 E=-4.479756D-01
MO Center= 1.0D+00, -6.8D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.117021 10 C s 261 -0.117020 12 C s
419 0.109395 21 H s 459 -0.109421 25 H s
297 0.099460 14 C px 355 -0.099667 16 C px
86 0.097349 4 C s 183 -0.097369 8 C s
180 0.092658 8 C px 83 -0.092158 4 C px
Vector 32 Occ=2.000000D+00 E=-4.344619D-01
MO Center= -6.3D-01, -2.5D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.215444 1 Cl px 51 -0.151262 2 C s
151 0.146229 7 C px 122 0.145210 6 C px
44 -0.139845 2 C px 7 -0.137654 1 Cl px
22 0.137364 1 Cl s 6 -0.113274 1 Cl s
155 0.108517 7 C px 389 -0.108471 18 H s
Vector 33 Occ=2.000000D+00 E=-3.947288D-01
MO Center= 5.5D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183044 1 Cl px 326 0.163354 15 C px
52 0.142601 2 C px 439 0.142136 23 H s
22 0.137599 1 Cl s 330 0.127088 15 C px
7 -0.116997 1 Cl px 322 0.112083 15 C px
44 -0.107612 2 C px 438 0.102335 23 H s
Vector 34 Occ=2.000000D+00 E=-3.878513D-01
MO Center= 5.2D-01, -1.0D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.130381 10 C s 261 -0.130282 12 C s
182 0.122195 8 C pz 125 -0.118182 6 C s
154 0.118500 7 C s 84 0.113404 4 C py
86 0.113197 4 C s 183 -0.112819 8 C s
357 -0.105972 16 C pz 300 0.097927 14 C s
Vector 35 Occ=2.000000D+00 E=-3.870856D-01
MO Center= -7.4D-01, -4.5D-02, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174028 7 C pz 123 0.173072 6 C py
16 -0.150983 1 Cl px 127 0.136138 6 C py
157 -0.135353 7 C pz 50 -0.128346 2 C pz
46 -0.121777 2 C pz 49 0.115070 2 C py
149 -0.114911 7 C pz 119 0.114299 6 C py
Vector 36 Occ=2.000000D+00 E=-3.783912D-01
MO Center= -3.7D-01, 1.6D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280568 4 C s 183 -0.280504 8 C s
185 0.200049 8 C py 89 0.185203 4 C pz
181 0.158884 8 C py 85 0.144916 4 C pz
222 0.134058 10 C s 261 -0.133999 12 C s
304 -0.133663 14 C s 362 0.133644 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683973D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156235 16 C px 297 0.154717 14 C px
86 0.126071 4 C s 183 -0.126176 8 C s
222 0.119176 10 C s 261 -0.119146 12 C s
125 -0.104662 6 C s 154 0.104652 7 C s
122 0.103680 6 C px 151 -0.103822 7 C px
Vector 38 Occ=2.000000D+00 E=-3.599613D-01
MO Center= -2.3D-01, -2.8D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.200155 7 C py 124 0.188105 6 C pz
148 -0.128961 7 C py 16 0.128195 1 Cl px
120 0.120813 6 C pz 156 -0.119499 7 C py
128 0.109992 6 C pz 123 0.098863 6 C py
85 -0.097146 4 C pz 181 0.093495 8 C py
Vector 39 Occ=2.000000D+00 E=-3.536969D-01
MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.185715 16 C py 327 -0.176737 15 C py
299 0.172749 14 C pz 328 -0.155032 15 C pz
360 0.127151 16 C py 352 0.121750 16 C py
86 -0.116813 4 C s 183 0.116802 8 C s
303 0.115007 14 C pz 323 -0.114918 15 C py
Vector 40 Occ=2.000000D+00 E=-3.432901D-01
MO Center= 1.4D+00, -1.6D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147837 10 C pz 259 -0.141985 12 C py
299 -0.130735 14 C pz 328 0.122106 15 C pz
356 0.114940 16 C py 357 -0.112397 16 C pz
225 0.111153 10 C pz 263 -0.106040 12 C py
327 -0.105194 15 C py 16 -0.100357 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.399571D-01
MO Center= -3.6D-01, -2.7D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.171670 1 Cl py 18 0.150638 1 Cl pz
379 -0.135910 17 H s 399 0.135990 19 H s
86 0.134047 4 C s 183 -0.133960 8 C s
122 -0.107837 6 C px 151 0.107733 7 C px
20 0.105645 1 Cl py 8 -0.104404 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.290139D-01
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.155128 24 H s 51 0.149769 2 C s
419 -0.131623 21 H s 459 -0.131617 25 H s
326 0.120539 15 C px 297 -0.109187 14 C px
16 -0.107061 1 Cl px 355 -0.107227 16 C px
439 0.106923 23 H s 448 -0.102604 24 H s
Vector 43 Occ=2.000000D+00 E=-3.197650D-01
MO Center= 6.5D-01, -3.6D-02, 6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.140624 10 C py 260 -0.128535 12 C pz
259 -0.125505 12 C py 224 0.112294 10 C py
107 -0.110460 5 H s 204 -0.110428 9 H s
180 0.105104 8 C px 221 0.104744 10 C pz
264 -0.104116 12 C pz 83 0.101719 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055447D-01
MO Center= 4.2D-02, 6.2D-02, -6.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137414 11 H s 282 -0.137360 13 H s
17 0.114802 1 Cl py 182 0.108425 8 C pz
84 0.102004 4 C py 18 0.099949 1 Cl pz
389 0.099786 18 H s 409 -0.099741 20 H s
122 -0.093674 6 C px 151 0.093412 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011051D-01
MO Center= -2.2D+00, 5.5D-01, -7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381620 1 Cl pz 17 -0.333456 1 Cl py
22 0.308942 1 Cl s 47 0.277582 2 C s
52 0.269657 2 C px 21 0.265600 1 Cl pz
9 -0.232658 1 Cl pz 20 -0.232174 1 Cl py
8 0.203214 1 Cl py 15 0.173737 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.901114D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.326467 1 Cl py 18 0.286044 1 Cl pz
20 0.227897 1 Cl py 21 0.199677 1 Cl pz
8 -0.196243 1 Cl py 9 -0.171943 1 Cl pz
14 0.146130 1 Cl py 83 -0.132562 4 C px
180 0.129388 8 C px 15 0.128035 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.286322D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787743 15 C s 129 1.728921 6 C s
158 1.728521 7 C s 245 -1.163502 11 H s
284 -1.163407 13 H s 304 1.006945 14 C s
362 1.006485 16 C s 70 -0.920232 3 H s
109 -0.819837 5 H s 206 -0.820009 9 H s
Vector 48 Occ=0.000000D+00 E= 9.652466D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.161595 6 C s 158 3.162022 7 C s
333 3.115447 15 C s 226 -2.410774 10 C s
265 -2.411381 12 C s 70 1.509168 3 H s
441 -1.329197 23 H s 90 -1.242995 4 C s
187 -1.242597 8 C s 381 -1.237682 17 H s
Vector 49 Occ=0.000000D+00 E= 1.348999D-02
MO Center= 1.1D+00, -1.8D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.262027 23 H s 109 -1.487314 5 H s
206 -1.486897 9 H s 391 -1.482555 18 H s
411 -1.482325 20 H s 334 -1.441967 15 C px
70 -1.358801 3 H s 22 1.286931 1 Cl s
421 1.282793 21 H s 461 1.283084 25 H s
Vector 50 Occ=0.000000D+00 E= 1.486260D-02
MO Center= 1.1D+00, -1.4D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.587434 14 C s 362 -2.587793 16 C s
189 -2.383076 8 C py 109 -2.312047 5 H s
206 2.312473 9 H s 93 -2.251047 4 C pz
431 -1.874239 22 H s 471 1.874320 26 H s
227 -1.687081 10 C px 90 1.670434 4 C s
Vector 51 Occ=0.000000D+00 E= 2.563903D-02
MO Center= -1.7D+00, -4.7D-02, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.328351 1 Cl s 51 -3.800192 2 C s
52 2.748716 2 C px 333 -2.301963 15 C s
391 -1.749101 18 H s 411 -1.749309 20 H s
23 1.599927 1 Cl px 90 -1.460873 4 C s
187 -1.461053 8 C s 421 -1.197957 21 H s
Vector 52 Occ=0.000000D+00 E= 3.233007D-02
MO Center= 4.1D-01, 2.0D-01, -2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.698806 3 H s 109 -2.251173 5 H s
206 -2.255995 9 H s 54 2.185650 2 C pz
451 2.028454 24 H s 189 2.004402 8 C py
53 -1.961682 2 C py 93 -1.935031 4 C pz
22 -1.839492 1 Cl s 51 1.767624 2 C s
Vector 53 Occ=0.000000D+00 E= 3.293921D-02
MO Center= 7.2D-01, 8.6D-02, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.224210 11 H s 284 -3.224265 13 H s
268 -2.597036 12 C pz 228 -2.459649 10 C py
391 1.957331 18 H s 411 -1.956351 20 H s
109 -1.888750 5 H s 92 -1.875931 4 C py
206 1.883195 9 H s 190 -1.758422 8 C pz
Vector 54 Occ=0.000000D+00 E= 3.775651D-02
MO Center= 9.8D-01, -1.9D-02, 6.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.798960 1 Cl s 52 5.219132 2 C px
441 -4.255542 23 H s 334 3.974222 15 C px
70 -2.827929 3 H s 333 -2.802062 15 C s
245 2.554132 11 H s 268 2.540909 12 C pz
284 2.552887 13 H s 109 -2.505985 5 H s
Vector 55 Occ=0.000000D+00 E= 3.865846D-02
MO Center= 8.0D-01, -5.9D-02, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.316240 5 H s 206 -3.316556 9 H s
421 -2.881385 21 H s 461 2.883098 25 H s
304 2.730969 14 C s 362 -2.731885 16 C s
189 2.674916 8 C py 391 2.568103 18 H s
411 -2.567035 20 H s 93 2.541073 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.236782D-02
MO Center= -7.7D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.366351 1 Cl s 52 3.706231 2 C px
441 1.950941 23 H s 391 1.867505 18 H s
411 1.869257 20 H s 23 1.515558 1 Cl px
431 -1.455418 22 H s 471 -1.454697 26 H s
266 1.223013 12 C px 227 1.203198 10 C px
Vector 57 Occ=0.000000D+00 E= 6.444552D-02
MO Center= 1.8D+00, 3.6D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.471313 3 H s 441 -4.397731 23 H s
421 4.368707 21 H s 461 4.364315 25 H s
245 -4.225501 11 H s 284 -4.228619 13 H s
334 3.307587 15 C px 51 -3.118806 2 C s
305 -2.945388 14 C px 363 -2.932205 16 C px
Vector 58 Occ=0.000000D+00 E= 6.660137D-02
MO Center= 1.4D-01, -4.9D-01, 5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.548964 18 H s 411 -5.550012 20 H s
159 -3.693161 7 C px 130 3.652851 6 C px
431 -3.498029 22 H s 471 3.496740 26 H s
421 3.198702 21 H s 461 -3.201107 25 H s
109 -3.135865 5 H s 206 3.140726 9 H s
Vector 59 Occ=0.000000D+00 E= 6.998791D-02
MO Center= 3.7D-01, -3.8D-01, 4.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.572295 24 H s 333 -4.520742 15 C s
70 -4.384436 3 H s 431 -4.373127 22 H s
471 -4.374360 26 H s 52 4.306562 2 C px
109 3.919333 5 H s 206 3.914661 9 H s
334 3.833814 15 C px 22 3.790833 1 Cl s
Vector 60 Occ=0.000000D+00 E= 7.145231D-02
MO Center= 8.3D-01, -1.9D-03, 3.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.515220 11 H s 284 -7.513985 13 H s
268 -6.823376 12 C pz 228 -6.545627 10 C py
381 -6.040081 17 H s 401 6.039943 19 H s
189 5.272983 8 C py 93 5.196312 4 C pz
109 4.496205 5 H s 206 -4.495987 9 H s
Vector 61 Occ=0.000000D+00 E= 8.118773D-02
MO Center= -1.6D-01, -6.9D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.191199 2 C s 451 -6.153442 24 H s
129 -6.046602 6 C s 158 -6.047403 7 C s
333 5.126840 15 C s 441 4.420405 23 H s
334 -4.046105 15 C px 381 3.955290 17 H s
401 3.960313 19 H s 226 -3.003267 10 C s
Vector 62 Occ=0.000000D+00 E= 9.021679D-02
MO Center= 1.8D+00, -2.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.782418 2 C s 226 -11.291455 10 C s
265 -11.289706 12 C s 333 9.246355 15 C s
451 -3.956646 24 H s 91 3.757712 4 C px
188 3.672463 8 C px 441 3.599737 23 H s
334 -2.912980 15 C px 54 2.595572 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.292077D-02
MO Center= 7.9D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.043013 17 H s 401 -5.045762 19 H s
431 -3.142343 22 H s 471 3.141734 26 H s
130 -2.929556 6 C px 159 2.885482 7 C px
188 -2.469637 8 C px 391 -2.432718 18 H s
411 2.431881 20 H s 91 2.418691 4 C px
Vector 64 Occ=0.000000D+00 E= 9.462206D-02
MO Center= 8.8D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.216006 2 C s 129 -7.472686 6 C s
158 -7.471035 7 C s 70 5.137827 3 H s
54 5.050606 2 C pz 22 -4.636465 1 Cl s
53 -4.511392 2 C py 90 3.304186 4 C s
187 3.305684 8 C s 109 3.283359 5 H s
Vector 65 Occ=0.000000D+00 E= 1.045272D-01
MO Center= 3.2D-01, -5.0D-01, 6.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.038934 18 H s 411 -9.028795 20 H s
381 -8.865855 17 H s 401 8.494556 19 H s
159 -8.161113 7 C px 130 8.108434 6 C px
471 -7.446830 26 H s 431 7.289407 22 H s
461 6.639949 25 H s 421 -6.591016 21 H s
Vector 66 Occ=0.000000D+00 E= 1.045670D-01
MO Center= 7.1D-02, -8.4D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -14.952302 10 C s 265 -14.900269 12 C s
51 14.236765 2 C s 333 13.477830 15 C s
91 6.013779 4 C px 401 -5.640883 19 H s
188 5.550664 8 C px 451 5.308246 24 H s
129 5.177671 6 C s 158 5.196991 7 C s
Vector 67 Occ=0.000000D+00 E= 1.089697D-01
MO Center= -9.5D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.230239 15 C s 22 -9.538674 1 Cl s
51 8.611433 2 C s 52 -6.591639 2 C px
441 5.457635 23 H s 381 4.739982 17 H s
401 4.733437 19 H s 334 -4.511464 15 C px
129 -4.236231 6 C s 158 -4.240555 7 C s
Vector 68 Occ=0.000000D+00 E= 1.161805D-01
MO Center= 1.4D-01, 7.3D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.644068 4 C py 304 6.271932 14 C s
362 -6.255065 16 C s 190 6.155966 8 C pz
228 5.705721 10 C py 268 5.686765 12 C pz
284 5.353511 13 H s 245 -5.316991 11 H s
109 5.201906 5 H s 206 -5.221595 9 H s
Vector 69 Occ=0.000000D+00 E= 1.165917D-01
MO Center= 9.1D-01, 3.0D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 7.780527 15 C s 51 -5.732642 2 C s
90 -4.427131 4 C s 187 -4.385372 8 C s
245 4.299829 11 H s 284 4.247313 13 H s
265 -3.879297 12 C s 226 -3.854407 10 C s
93 -3.615960 4 C pz 266 -3.594832 12 C px
Vector 70 Occ=0.000000D+00 E= 1.181845D-01
MO Center= -2.3D-01, -5.1D-01, 5.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.483449 2 C s 226 -7.703570 10 C s
265 -7.707517 12 C s 333 6.149227 15 C s
391 4.876194 18 H s 411 4.869729 20 H s
441 -4.808927 23 H s 22 -4.411841 1 Cl s
109 4.103855 5 H s 206 4.115065 9 H s
Vector 71 Occ=0.000000D+00 E= 1.253899D-01
MO Center= 7.5D-01, -1.7D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.113609 8 C py 93 5.039267 4 C pz
227 4.758392 10 C px 266 -4.504310 12 C px
304 -4.254752 14 C s 362 4.256854 16 C s
109 3.895679 5 H s 206 -3.891464 9 H s
335 -3.691624 15 C py 228 -3.647682 10 C py
Vector 72 Occ=0.000000D+00 E= 1.259214D-01
MO Center= 3.6D-01, -6.7D-01, 7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.835669 4 C pz 267 -5.833825 12 C py
304 -5.832721 14 C s 362 5.837086 16 C s
189 5.722214 8 C py 229 -5.436975 10 C pz
53 -4.847599 2 C py 90 -4.569705 4 C s
187 4.572563 8 C s 54 -4.252067 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.263520D-01
MO Center= 1.9D-01, -7.9D-01, 9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.686811 24 H s 22 7.211920 1 Cl s
52 7.092079 2 C px 334 4.751178 15 C px
226 -4.721877 10 C s 265 -4.728519 12 C s
70 4.376614 3 H s 441 -3.911490 23 H s
129 3.714752 6 C s 158 3.726779 7 C s
Vector 74 Occ=0.000000D+00 E= 1.298677D-01
MO Center= 1.0D+00, 5.2D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.607435 2 C s 129 -10.201477 6 C s
158 -10.201928 7 C s 93 6.655188 4 C pz
189 -6.240532 8 C py 268 -5.475928 12 C pz
228 5.301491 10 C py 245 -4.431996 11 H s
284 -4.441718 13 H s 190 3.986799 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.321412D-01
MO Center= -1.3D-01, 3.2D-01, -3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.354701 10 C pz 245 6.996416 11 H s
284 -6.993430 13 H s 267 6.881127 12 C py
268 -4.117909 12 C pz 228 -3.194275 10 C py
381 3.181663 17 H s 401 -3.176866 19 H s
307 -3.143815 14 C pz 364 -3.017136 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389990D-01
MO Center= 3.9D-01, -4.2D-01, 5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.498779 15 C s 381 -4.385598 17 H s
401 -4.390959 19 H s 129 -3.229022 6 C s
158 -3.233164 7 C s 70 2.991192 3 H s
92 -2.979756 4 C py 190 2.993062 8 C pz
304 2.890028 14 C s 362 2.885707 16 C s
Vector 77 Occ=0.000000D+00 E= 1.411939D-01
MO Center= 7.9D-01, -2.8D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.685294 6 C s 158 8.689545 7 C s
51 -7.476144 2 C s 22 6.920526 1 Cl s
52 6.384889 2 C px 333 -6.039122 15 C s
266 5.344466 12 C px 451 -5.320081 24 H s
227 5.261077 10 C px 70 -4.059040 3 H s
Vector 78 Occ=0.000000D+00 E= 1.424230D-01
MO Center= -4.8D-01, 3.0D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.142243 8 C py 93 5.978176 4 C pz
109 4.988427 5 H s 206 -4.995888 9 H s
188 -3.791628 8 C px 53 -3.621133 2 C py
187 3.631336 8 C s 90 -3.612233 4 C s
91 3.450645 4 C px 54 -3.159270 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.439139D-01
MO Center= 2.6D-01, -1.9D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.996663 15 C s 226 -6.064496 10 C s
265 -6.067988 12 C s 334 -5.432284 15 C px
90 -5.147940 4 C s 187 -5.142149 8 C s
451 -5.109696 24 H s 441 4.769164 23 H s
129 4.378188 6 C s 158 4.378816 7 C s
Vector 80 Occ=0.000000D+00 E= 1.491170D-01
MO Center= 9.8D-01, 6.9D-02, -3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.135102 4 C pz 189 7.169169 8 C py
229 6.363048 10 C pz 267 5.912118 12 C py
109 5.143656 5 H s 206 -5.143130 9 H s
306 4.560711 14 C py 159 -4.528694 7 C px
365 4.539355 16 C pz 130 4.462824 6 C px
Vector 81 Occ=0.000000D+00 E= 1.529275D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.345925 15 C px 51 8.109068 2 C s
441 8.113602 23 H s 70 7.238929 3 H s
22 -6.794037 1 Cl s 54 5.765387 2 C pz
52 -5.483451 2 C px 53 -5.259151 2 C py
268 -4.096968 12 C pz 228 4.032677 10 C py
Vector 82 Occ=0.000000D+00 E= 1.567800D-01
MO Center= -4.7D-01, 1.3D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.443359 1 Cl s 52 9.403264 2 C px
333 -6.550223 15 C s 70 -6.132906 3 H s
268 5.641817 12 C pz 228 -5.394074 10 C py
245 5.207362 11 H s 284 5.204169 13 H s
92 -5.175622 4 C py 129 -5.124727 6 C s
Vector 83 Occ=0.000000D+00 E= 1.620432D-01
MO Center= 1.4D+00, -4.3D-01, 5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.978234 14 C s 362 -12.983598 16 C s
90 8.107837 4 C s 187 -8.109133 8 C s
226 -7.024118 10 C s 265 7.021436 12 C s
129 6.815779 6 C s 158 -6.803901 7 C s
267 5.500650 12 C py 229 5.330708 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.634560D-01
MO Center= -1.4D+00, -8.5D-02, 3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.691517 2 C s 54 7.337435 2 C pz
53 -6.290964 2 C py 70 5.425164 3 H s
226 -5.074571 10 C s 265 -5.077235 12 C s
129 -4.389436 6 C s 158 -4.385861 7 C s
381 -4.366572 17 H s 401 -4.362427 19 H s
Vector 85 Occ=0.000000D+00 E= 1.694602D-01
MO Center= 8.6D-01, -5.0D-01, 6.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.735824 15 C s 22 -8.721548 1 Cl s
451 -8.741510 24 H s 51 8.498960 2 C s
70 8.309492 3 H s 52 -7.561249 2 C px
471 6.888822 26 H s 431 6.786394 22 H s
54 5.996711 2 C pz 365 -5.662811 16 C pz
Vector 86 Occ=0.000000D+00 E= 1.694867D-01
MO Center= 9.9D-01, -5.6D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 8.203128 25 H s 421 -8.152059 21 H s
268 7.634828 12 C pz 401 -7.593291 19 H s
228 7.505842 10 C py 381 7.293501 17 H s
245 -7.196356 11 H s 284 6.948328 13 H s
411 6.705361 20 H s 391 -6.585578 18 H s
Vector 87 Occ=0.000000D+00 E= 1.752201D-01
MO Center= -4.0D-01, -5.8D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.081676 6 C s 158 -7.085644 7 C s
304 6.536118 14 C s 362 -6.537398 16 C s
189 6.251312 8 C py 90 5.818875 4 C s
187 -5.811459 8 C s 93 5.749896 4 C pz
391 -5.772582 18 H s 411 5.770069 20 H s
Vector 88 Occ=0.000000D+00 E= 1.794333D-01
MO Center= 3.9D-02, 9.8D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.044901 10 C py 268 10.013951 12 C pz
245 -7.268405 11 H s 284 7.265148 13 H s
93 -5.673162 4 C pz 189 -5.645407 8 C py
307 -5.460588 14 C pz 364 -5.094101 16 C py
391 5.099704 18 H s 411 -5.100354 20 H s
Vector 89 Occ=0.000000D+00 E= 1.824856D-01
MO Center= 1.2D+00, 1.2D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.484281 16 C px 305 9.305567 14 C px
334 -8.370882 15 C px 333 -7.714087 15 C s
51 6.141181 2 C s 421 -6.130430 21 H s
461 -6.126986 25 H s 90 5.267901 4 C s
187 5.262315 8 C s 441 4.465608 23 H s
Vector 90 Occ=0.000000D+00 E= 1.849476D-01
MO Center= 8.9D-02, -4.7D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.230909 24 H s 381 -9.403874 17 H s
401 -9.407858 19 H s 129 9.039470 6 C s
158 9.040412 7 C s 51 -8.424577 2 C s
131 -5.322227 6 C py 190 -5.255487 8 C pz
161 5.198486 7 C pz 92 4.990287 4 C py
Vector 91 Occ=0.000000D+00 E= 1.901576D-01
MO Center= 1.3D+00, -5.5D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.346613 2 C s 226 -10.765996 10 C s
265 -10.763878 12 C s 90 10.390005 4 C s
187 10.393477 8 C s 227 8.449304 10 C px
266 8.269819 12 C px 91 7.986002 4 C px
188 7.879932 8 C px 129 -6.200123 6 C s
Vector 92 Occ=0.000000D+00 E= 1.939483D-01
MO Center= 1.7D-01, -9.9D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.658854 14 C s 362 -13.657357 16 C s
92 12.003384 4 C py 190 12.005671 8 C pz
53 8.948663 2 C py 90 8.052682 4 C s
187 -8.049525 8 C s 381 7.944279 17 H s
401 -7.939887 19 H s 54 7.849582 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.991009D-01
MO Center= 1.0D+00, -5.1D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.931824 14 C s 362 -16.936569 16 C s
268 13.292491 12 C pz 228 12.829443 10 C py
90 10.734124 4 C s 187 -10.746282 8 C s
129 8.233014 6 C s 158 -8.210014 7 C s
245 -8.157978 11 H s 284 8.153077 13 H s
Vector 94 Occ=0.000000D+00 E= 2.005161D-01
MO Center= 1.3D+00, -6.9D-01, 8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.334643 15 C s 51 15.492725 2 C s
451 -15.352340 24 H s 334 -13.072359 15 C px
129 -12.672162 6 C s 158 -12.681220 7 C s
226 -9.605438 10 C s 265 -9.600633 12 C s
441 8.702238 23 H s 266 -8.027839 12 C px
Vector 95 Occ=0.000000D+00 E= 2.041733D-01
MO Center= -1.7D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.720997 6 C px 159 -17.525112 7 C px
381 -15.696750 17 H s 401 15.637247 19 H s
91 -14.799614 4 C px 188 14.770993 8 C px
267 -14.611813 12 C py 229 -13.969450 10 C pz
391 10.206272 18 H s 411 -10.193330 20 H s
Vector 96 Occ=0.000000D+00 E= 2.098663D-01
MO Center= 2.0D+00, -2.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -16.533039 14 C s 362 16.548951 16 C s
227 16.336011 10 C px 266 -16.378431 12 C px
307 -14.614747 14 C pz 335 -14.108685 15 C py
364 -13.566015 16 C py 336 -12.329248 15 C pz
365 9.314741 16 C pz 226 9.134405 10 C s
Vector 97 Occ=0.000000D+00 E= 2.107788D-01
MO Center= 5.0D-01, 2.3D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 35.947459 15 C s 226 -30.680211 10 C s
265 -30.720839 12 C s 52 -26.869997 2 C px
22 -23.713150 1 Cl s 51 20.820749 2 C s
129 16.461189 6 C s 158 16.476791 7 C s
91 14.729241 4 C px 188 14.565756 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125287D-01
MO Center= 4.9D-01, -5.4D-02, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.522902 2 C s 129 -21.235092 6 C s
158 -21.201765 7 C s 226 -20.184528 10 C s
265 -20.225663 12 C s 90 13.697351 4 C s
187 13.733935 8 C s 52 13.101009 2 C px
266 10.297382 12 C px 227 10.021145 10 C px
Vector 99 Occ=0.000000D+00 E= 2.180550D-01
MO Center= -5.7D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.988023 7 C py 132 21.426401 6 C pz
190 -16.298804 8 C pz 92 -15.115850 4 C py
266 -13.455124 12 C px 227 13.228578 10 C px
90 12.860074 4 C s 187 -12.846258 8 C s
93 11.829792 4 C pz 229 11.694383 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.271310D-01
MO Center= 5.8D-01, -7.0D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.629606 15 C s 226 -16.537859 10 C s
265 -16.541594 12 C s 90 -10.289181 4 C s
187 -10.283578 8 C s 129 8.121553 6 C s
158 8.124187 7 C s 93 -7.702040 4 C pz
189 7.660410 8 C py 307 -6.359620 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.340196D-01
MO Center= 8.9D-02, 2.0D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.090458 10 C s 265 13.081838 12 C s
129 -9.426238 6 C s 158 -9.412399 7 C s
333 -6.663691 15 C s 52 -6.603748 2 C px
90 6.061043 4 C s 187 6.079785 8 C s
268 -5.744785 12 C pz 190 5.703837 8 C pz
Vector 102 Occ=0.000000D+00 E= 2.391859D-01
MO Center= 5.3D-02, 4.3D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -19.503923 10 C pz 267 -19.123986 12 C py
190 17.824884 8 C pz 92 16.100590 4 C py
53 12.609650 2 C py 93 -11.357505 4 C pz
54 11.050638 2 C pz 91 -10.373404 4 C px
160 -10.407795 7 C py 188 10.095550 8 C px
Vector 103 Occ=0.000000D+00 E= 2.437590D-01
MO Center= 4.6D-01, 4.3D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 30.654172 12 C py 304 30.284546 14 C s
362 -30.285742 16 C s 229 28.722740 10 C pz
90 24.323142 4 C s 187 -24.294260 8 C s
158 -19.408873 7 C s 129 19.269053 6 C s
228 19.285053 10 C py 268 15.063769 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459787D-01
MO Center= 2.9D-01, -2.3D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.086038 6 C s 158 24.967449 7 C s
226 -24.367644 10 C s 265 -24.284742 12 C s
333 10.749962 15 C s 93 -10.312670 4 C pz
189 9.853611 8 C py 91 9.058343 4 C px
188 8.859168 8 C px 227 8.801806 10 C px
Vector 105 Occ=0.000000D+00 E= 2.542362D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 15.696040 2 C px 22 15.000933 1 Cl s
129 14.607084 6 C s 158 14.609114 7 C s
226 -10.612128 10 C s 265 -10.610346 12 C s
266 9.970637 12 C px 227 9.882156 10 C px
334 7.899468 15 C px 70 6.988024 3 H s
Vector 106 Occ=0.000000D+00 E= 2.712187D-01
MO Center= 1.8D-01, 8.6D-02, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.560544 2 C px 22 19.135146 1 Cl s
129 18.580084 6 C s 158 18.575354 7 C s
226 -17.134851 10 C s 265 -17.128514 12 C s
333 11.726861 15 C s 90 -11.651385 4 C s
187 -11.660441 8 C s 51 -9.927658 2 C s
Vector 107 Occ=0.000000D+00 E= 2.744585D-01
MO Center= -1.2D-01, -2.0D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.885387 7 C py 132 10.229666 6 C pz
190 -8.543667 8 C pz 92 -7.954046 4 C py
307 7.735330 14 C pz 364 7.534411 16 C py
53 -6.469765 2 C py 335 6.188507 15 C py
226 -5.960509 10 C s 265 5.973022 12 C s
Vector 108 Occ=0.000000D+00 E= 2.779626D-01
MO Center= -9.0D-01, 3.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 48.542643 1 Cl s 52 39.381767 2 C px
333 -32.303873 15 C s 227 13.701689 10 C px
266 13.760353 12 C px 23 11.791479 1 Cl px
129 10.458145 6 C s 158 10.468006 7 C s
229 8.663562 10 C pz 226 -8.315167 10 C s
Vector 109 Occ=0.000000D+00 E= 2.859317D-01
MO Center= -3.4D-01, 2.9D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -11.130022 2 C s 22 10.776323 1 Cl s
90 -10.226399 4 C s 187 -10.222297 8 C s
333 10.038446 15 C s 227 -5.007905 10 C px
266 -5.024412 12 C px 52 4.669241 2 C px
304 4.091753 14 C s 362 4.100863 16 C s
Vector 110 Occ=0.000000D+00 E= 2.985542D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.430255 2 C s 333 17.197438 15 C s
226 -13.201056 10 C s 265 -13.184687 12 C s
54 7.439167 2 C pz 381 -6.952458 17 H s
401 -6.944912 19 H s 129 -6.796142 6 C s
158 -6.824994 7 C s 53 -6.547474 2 C py
Vector 111 Occ=0.000000D+00 E= 3.005569D-01
MO Center= 9.6D-01, -7.9D-03, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.816427 12 C py 229 10.330105 10 C pz
93 -7.840592 4 C pz 189 -7.851174 8 C py
365 6.440359 16 C pz 222 -6.276495 10 C s
261 6.274337 12 C s 304 6.052521 14 C s
362 -6.042229 16 C s 306 5.777780 14 C py
Vector 112 Occ=0.000000D+00 E= 3.018318D-01
MO Center= 1.5D+00, -2.9D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -18.307997 12 C px 227 18.160495 10 C px
365 15.661129 16 C pz 306 14.775470 14 C py
90 11.889046 4 C s 187 -11.883654 8 C s
431 10.147684 22 H s 471 -10.146747 26 H s
189 9.902630 8 C py 159 -9.270187 7 C px
Vector 113 Occ=0.000000D+00 E= 3.108353D-01
MO Center= 1.1D+00, -8.3D-01, 1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.040209 2 C s 334 -9.768757 15 C px
329 -8.042806 15 C s 441 7.710848 23 H s
159 -7.630003 7 C px 130 -7.440980 6 C px
333 -7.236978 15 C s 129 -6.446169 6 C s
158 -6.419824 7 C s 22 5.989010 1 Cl s
Vector 114 Occ=0.000000D+00 E= 3.152257D-01
MO Center= 1.5D-01, -3.6D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.810394 6 C s 154 -5.822268 7 C s
188 5.407651 8 C px 91 -5.167366 4 C px
222 5.158903 10 C s 261 -5.162587 12 C s
335 -5.132029 15 C py 307 -4.924410 14 C pz
336 -4.499968 15 C pz 364 -4.497612 16 C py
Vector 115 Occ=0.000000D+00 E= 3.174774D-01
MO Center= 6.7D-01, -9.6D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.094683 2 C px 22 22.725102 1 Cl s
333 -14.420461 15 C s 51 -13.435885 2 C s
334 11.897233 15 C px 54 -9.190752 2 C pz
53 8.970122 2 C py 226 7.981480 10 C s
265 7.981337 12 C s 91 -7.723805 4 C px
Vector 116 Occ=0.000000D+00 E= 3.258128D-01
MO Center= 6.0D-01, -1.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.303490 8 C py 93 11.357270 4 C pz
227 10.292230 10 C px 267 -10.278063 12 C py
229 -9.801127 10 C pz 266 -9.819009 12 C px
92 6.440934 4 C py 109 6.274389 5 H s
206 -6.250748 9 H s 190 5.021443 8 C pz
Vector 117 Occ=0.000000D+00 E= 3.275822D-01
MO Center= 1.4D-01, 3.6D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.063157 10 C s 265 18.065041 12 C s
129 -15.448241 6 C s 158 -15.473767 7 C s
52 -15.036171 2 C px 22 -12.426500 1 Cl s
266 -9.444366 12 C px 227 -9.261743 10 C px
86 6.498597 4 C s 183 6.520339 8 C s
Vector 118 Occ=0.000000D+00 E= 3.325497D-01
MO Center= 2.5D-01, -1.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.723252 2 C s 129 -15.705061 6 C s
158 -15.711763 7 C s 90 15.123269 4 C s
187 15.117746 8 C s 226 -12.379545 10 C s
265 -12.377085 12 C s 52 12.231881 2 C px
266 11.133535 12 C px 227 10.960230 10 C px
Vector 119 Occ=0.000000D+00 E= 3.352098D-01
MO Center= 4.5D-01, 2.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.798991 14 C s 362 -13.812339 16 C s
92 8.007289 4 C py 228 8.025437 10 C py
188 -7.811762 8 C px 109 7.500164 5 H s
206 -7.490709 9 H s 268 7.351630 12 C pz
91 7.312641 4 C px 190 6.985565 8 C pz
Vector 120 Occ=0.000000D+00 E= 3.443006D-01
MO Center= 6.7D-01, 1.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 59.483116 2 C s 129 -24.836976 6 C s
158 -24.841276 7 C s 22 -23.480447 1 Cl s
90 18.078466 4 C s 187 18.081164 8 C s
226 -15.997058 10 C s 265 -15.999784 12 C s
93 15.438707 4 C pz 333 14.957779 15 C s
Vector 121 Occ=0.000000D+00 E= 3.483362D-01
MO Center= 8.4D-01, 6.2D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 24.132678 12 C pz 228 23.584325 10 C py
93 -15.809376 4 C pz 189 -14.700215 8 C py
245 -12.967309 11 H s 284 12.969428 13 H s
222 10.200518 10 C s 261 -10.202622 12 C s
190 9.868316 8 C pz 92 7.941303 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588974D-01
MO Center= 7.4D-01, 1.0D-02, -7.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 8.483322 10 C pz 268 -8.392620 12 C pz
228 -7.360693 10 C py 267 7.348495 12 C py
189 6.937439 8 C py 93 6.683246 4 C pz
284 -6.573193 13 H s 245 6.508470 11 H s
265 6.350164 12 C s 125 -6.097531 6 C s
Vector 123 Occ=0.000000D+00 E= 3.590830D-01
MO Center= 8.4D-01, 1.5D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.658632 2 C s 226 -27.768387 10 C s
265 -27.548997 12 C s 333 24.075173 15 C s
22 -12.974559 1 Cl s 54 8.949545 2 C pz
53 -7.986699 2 C py 70 5.362944 3 H s
90 5.329355 4 C s 187 5.204589 8 C s
Vector 124 Occ=0.000000D+00 E= 3.709655D-01
MO Center= -9.4D-01, -6.7D-01, 7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.144993 7 C px 130 21.852591 6 C px
391 13.518087 18 H s 411 -13.518555 20 H s
188 12.200635 8 C px 91 -12.067474 4 C px
381 -10.503163 17 H s 401 10.509331 19 H s
304 -10.185870 14 C s 362 10.192006 16 C s
Vector 125 Occ=0.000000D+00 E= 3.792858D-01
MO Center= 1.4D+00, -1.9D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 29.713639 15 C s 334 -15.527321 15 C px
129 -14.700219 6 C s 158 -14.695771 7 C s
266 -13.060286 12 C px 227 -12.755442 10 C px
451 -12.077976 24 H s 304 10.301519 14 C s
362 10.320905 16 C s 92 -8.709180 4 C py
Vector 126 Occ=0.000000D+00 E= 3.822896D-01
MO Center= 2.3D-01, 7.5D-02, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.359557 4 C pz 189 10.611008 8 C py
130 -9.857264 6 C px 159 9.626891 7 C px
304 -9.655846 14 C s 362 9.652257 16 C s
53 -8.315822 2 C py 228 -7.680917 10 C py
268 -7.532517 12 C pz 54 -7.286832 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.909459D-01
MO Center= 4.2D-01, -6.2D-01, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.365599 2 C s 129 -21.699476 6 C s
158 -21.715349 7 C s 333 -14.285581 15 C s
90 10.627665 4 C s 187 10.614180 8 C s
52 7.852895 2 C px 266 7.379393 12 C px
227 7.237521 10 C px 92 -7.111190 4 C py
Vector 128 Occ=0.000000D+00 E= 3.938254D-01
MO Center= 8.2D-01, -4.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.551594 14 C s 362 -31.539097 16 C s
90 19.978697 4 C s 187 -20.008494 8 C s
129 17.116168 6 C s 158 -17.075686 7 C s
226 -15.470406 10 C s 265 15.491611 12 C s
364 10.053961 16 C py 307 9.711717 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.313375D-01
MO Center= -6.2D-01, 4.8D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.026175 10 C s 265 8.022180 12 C s
54 -6.206695 2 C pz 47 5.489581 2 C s
51 -5.407034 2 C s 53 5.326887 2 C py
70 -4.755679 3 H s 329 -3.945083 15 C s
129 -3.555165 6 C s 158 -3.550956 7 C s
Vector 130 Occ=0.000000D+00 E= 4.338671D-01
MO Center= 3.4D-01, -3.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.283500 1 Cl s 52 14.312831 2 C px
333 -10.268609 15 C s 51 -9.196367 2 C s
125 -7.156214 6 C s 154 -7.158974 7 C s
268 6.790672 12 C pz 228 -6.136136 10 C py
334 -5.871056 15 C px 441 5.461124 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397347D-01
MO Center= -8.2D-01, -6.9D-02, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.464029 1 Cl s 52 14.134471 2 C px
333 -8.812529 15 C s 125 8.178530 6 C s
154 8.179498 7 C s 451 7.852045 24 H s
51 -7.079398 2 C s 334 6.222519 15 C px
381 -5.883500 17 H s 401 -5.885702 19 H s
Vector 132 Occ=0.000000D+00 E= 4.452511D-01
MO Center= -5.4D-01, -7.7D-02, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.863130 4 C s 183 -7.864804 8 C s
267 6.816213 12 C py 229 6.535954 10 C pz
90 6.004385 4 C s 187 -6.004884 8 C s
222 5.653339 10 C s 261 -5.648992 12 C s
129 5.222004 6 C s 158 -5.216503 7 C s
Vector 133 Occ=0.000000D+00 E= 4.571783D-01
MO Center= -4.5D-01, 2.0D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.362530 14 C s 362 -14.381227 16 C s
90 10.327268 4 C s 187 -10.321991 8 C s
226 -9.095896 10 C s 129 8.858123 6 C s
158 -8.840740 7 C s 265 8.758819 12 C s
92 5.954414 4 C py 190 5.828274 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.575166D-01
MO Center= 9.1D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 20.408812 12 C s 226 20.262626 10 C s
51 -17.282172 2 C s 333 -10.674395 15 C s
52 -9.471587 2 C px 22 -7.978962 1 Cl s
54 -7.407017 2 C pz 227 -6.823219 10 C px
266 -6.800369 12 C px 53 6.196444 2 C py
Vector 135 Occ=0.000000D+00 E= 4.686081D-01
MO Center= 1.9D-01, -1.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.096950 2 C s 129 -9.143957 6 C s
158 -9.144062 7 C s 333 5.889189 15 C s
329 5.763405 15 C s 47 4.491764 2 C s
226 -4.043184 10 C s 265 -4.043366 12 C s
190 3.612233 8 C pz 92 -3.405488 4 C py
Vector 136 Occ=0.000000D+00 E= 4.783045D-01
MO Center= -1.2D+00, 1.3D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.473635 1 Cl s 52 13.952607 2 C px
333 -8.943176 15 C s 51 -8.527373 2 C s
334 6.213406 15 C px 47 -5.435895 2 C s
90 -5.224151 4 C s 187 -5.230976 8 C s
129 4.897043 6 C s 158 4.893482 7 C s
Vector 137 Occ=0.000000D+00 E= 4.828270D-01
MO Center= -2.1D-01, 5.9D-02, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.355239 6 C s 158 10.353795 7 C s
226 -6.772589 10 C s 265 -6.773231 12 C s
329 6.119160 15 C s 22 5.334485 1 Cl s
51 -5.307267 2 C s 333 5.270244 15 C s
86 4.441940 4 C s 90 -4.434859 4 C s
Vector 138 Occ=0.000000D+00 E= 4.992654D-01
MO Center= -9.4D-01, 7.6D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.424734 14 C s 362 -15.427178 16 C s
90 10.402799 4 C s 187 -10.412401 8 C s
129 8.691654 6 C s 158 -8.685098 7 C s
226 -7.005838 10 C s 265 7.027344 12 C s
267 6.150720 12 C py 229 5.703438 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.072387D-01
MO Center= -2.5D-02, 1.3D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.455868 14 C s 362 -11.453028 16 C s
86 -6.234878 4 C s 183 6.211195 8 C s
90 5.739398 4 C s 187 -5.751031 8 C s
158 -4.922292 7 C s 129 4.896259 6 C s
266 -4.827104 12 C px 227 4.573088 10 C px
Vector 140 Occ=0.000000D+00 E= 5.109845D-01
MO Center= 4.6D-01, 4.7D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.553502 2 C s 226 -15.826661 10 C s
265 -15.811407 12 C s 333 15.500518 15 C s
22 -9.016117 1 Cl s 47 -7.729621 2 C s
91 6.112519 4 C px 188 6.016748 8 C px
267 5.806477 12 C py 229 -5.682810 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.184430D-01
MO Center= 3.9D-01, 3.8D-02, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.202708 10 C s 265 14.167310 12 C s
333 -11.542253 15 C s 300 -8.519932 14 C s
358 -8.505874 16 C s 187 7.995283 8 C s
90 7.937363 4 C s 22 -6.320681 1 Cl s
129 -5.855153 6 C s 158 -5.806794 7 C s
Vector 142 Occ=0.000000D+00 E= 5.189597D-01
MO Center= 9.0D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.982684 4 C s 187 -9.954637 8 C s
129 8.501652 6 C s 158 -8.493805 7 C s
304 8.329603 14 C s 362 -8.332629 16 C s
222 6.939898 10 C s 261 -6.945675 12 C s
267 6.390889 12 C py 265 6.075820 12 C s
Vector 143 Occ=0.000000D+00 E= 5.226194D-01
MO Center= 3.4D-01, -8.9D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.863219 1 Cl s 129 13.220852 6 C s
158 13.242997 7 C s 51 -11.798922 2 C s
52 7.471460 2 C px 93 -6.361977 4 C pz
189 6.360842 8 C py 226 -6.329778 10 C s
265 -6.344511 12 C s 333 -5.915742 15 C s
Vector 144 Occ=0.000000D+00 E= 5.320215D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.182159 1 Cl s 51 -11.621245 2 C s
52 10.162992 2 C px 333 -10.045303 15 C s
129 8.641219 6 C s 158 8.643334 7 C s
300 6.704954 14 C s 358 6.707046 16 C s
329 -6.249691 15 C s 266 4.965910 12 C px
Vector 145 Occ=0.000000D+00 E= 5.425998D-01
MO Center= 1.3D+00, -2.7D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.236205 4 C s 183 -7.234638 8 C s
267 6.645622 12 C py 431 -6.484070 22 H s
471 6.486336 26 H s 229 6.413542 10 C pz
306 -6.091586 14 C py 365 -5.668412 16 C pz
381 4.796225 17 H s 401 -4.806814 19 H s
Vector 146 Occ=0.000000D+00 E= 5.521176D-01
MO Center= 2.6D-01, -3.8D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.923257 15 C s 129 8.366531 6 C s
158 8.357198 7 C s 226 -7.709086 10 C s
265 -7.702177 12 C s 47 6.658715 2 C s
451 -6.483432 24 H s 161 -4.704347 7 C pz
381 4.721507 17 H s 401 4.704837 19 H s
Vector 147 Occ=0.000000D+00 E= 5.544877D-01
MO Center= 5.4D-01, -8.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.228633 10 C s 261 -7.223253 12 C s
90 4.810462 4 C s 187 -4.797777 8 C s
381 4.734997 17 H s 401 -4.741326 19 H s
131 4.605838 6 C py 305 4.525298 14 C px
363 -4.518202 16 C px 161 4.454271 7 C pz
Vector 148 Occ=0.000000D+00 E= 5.608319D-01
MO Center= 4.3D-01, -1.3D-02, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.826636 6 C s 154 -9.827925 7 C s
229 8.124974 10 C pz 304 8.102331 14 C s
362 -8.101544 16 C s 267 8.054110 12 C py
90 5.408843 4 C s 187 -5.408552 8 C s
226 -3.989930 10 C s 265 3.982669 12 C s
Vector 149 Occ=0.000000D+00 E= 5.663381D-01
MO Center= 5.8D-01, -8.8D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.380419 15 C s 226 -7.877462 10 C s
265 -7.875226 12 C s 329 6.302085 15 C s
129 4.995569 6 C s 158 4.991390 7 C s
86 3.753698 4 C s 183 3.750575 8 C s
90 -3.682450 4 C s 187 -3.686048 8 C s
Vector 150 Occ=0.000000D+00 E= 5.815183D-01
MO Center= 2.2D-01, -7.6D-02, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.774150 1 Cl s 52 9.834869 2 C px
333 -7.449517 15 C s 129 -5.412409 6 C s
158 -5.405566 7 C s 329 -5.418193 15 C s
226 4.296544 10 C s 265 4.292908 12 C s
54 -4.258071 2 C pz 53 4.101380 2 C py
Vector 151 Occ=0.000000D+00 E= 5.825532D-01
MO Center= 6.0D-02, -2.4D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.744702 2 C s 226 -12.211462 10 C s
265 -12.224937 12 C s 52 5.634898 2 C px
266 5.012370 12 C px 227 4.913473 10 C px
261 4.522939 12 C s 222 4.473216 10 C s
334 -4.407864 15 C px 90 4.295229 4 C s
Vector 152 Occ=0.000000D+00 E= 5.833813D-01
MO Center= 1.3D+00, 2.7D-02, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.266674 10 C s 261 -7.233006 12 C s
300 7.018730 14 C s 358 -7.027697 16 C s
268 4.447177 12 C pz 228 4.414901 10 C py
365 -4.148253 16 C pz 306 -4.119910 14 C py
130 3.894890 6 C px 159 -3.884691 7 C px
Vector 153 Occ=0.000000D+00 E= 5.884306D-01
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.548000 15 C s 300 8.942805 14 C s
333 -8.930748 15 C s 358 8.923714 16 C s
47 -4.903165 2 C s 70 4.300120 3 H s
304 -4.297300 14 C s 362 -4.304938 16 C s
54 4.027333 2 C pz 227 3.704989 10 C px
Vector 154 Occ=0.000000D+00 E= 5.938085D-01
MO Center= -6.4D-02, -2.7D-01, 3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.880072 10 C s 261 -5.882678 12 C s
229 4.047670 10 C pz 267 4.051748 12 C py
224 -2.635313 10 C py 127 2.586491 6 C py
264 -2.407095 12 C pz 156 2.377020 7 C py
364 -2.320702 16 C py 157 2.287761 7 C pz
Vector 155 Occ=0.000000D+00 E= 5.995636D-01
MO Center= 4.0D-01, -3.8D-02, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.292089 15 C s 226 -6.532791 10 C s
265 -6.531111 12 C s 261 5.868472 12 C s
222 5.833326 10 C s 22 5.779309 1 Cl s
129 5.167629 6 C s 158 5.161407 7 C s
90 -4.922060 4 C s 187 -4.927066 8 C s
Vector 156 Occ=0.000000D+00 E= 6.026939D-01
MO Center= 8.0D-01, -1.3D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.859022 10 C s 261 -9.835672 12 C s
125 9.086507 6 C s 154 -9.083195 7 C s
304 -8.131302 14 C s 362 8.127386 16 C s
267 -4.975264 12 C py 229 -4.854425 10 C pz
161 -4.231279 7 C pz 91 -4.174532 4 C px
Vector 157 Occ=0.000000D+00 E= 6.173116D-01
MO Center= -4.9D-01, -2.6D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -13.201131 6 C s 154 13.196926 7 C s
86 12.164227 4 C s 183 -12.169388 8 C s
222 8.514610 10 C s 261 -8.517269 12 C s
304 -6.562198 14 C s 362 6.565136 16 C s
161 4.549612 7 C pz 131 4.454080 6 C py
Vector 158 Occ=0.000000D+00 E= 6.195275D-01
MO Center= 1.7D+00, -3.7D-01, 5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.546964 15 C s 226 6.548950 10 C s
265 6.548066 12 C s 451 -6.499137 24 H s
129 -6.272872 6 C s 158 -6.269642 7 C s
300 -4.408661 14 C s 358 -4.419493 16 C s
336 3.775924 15 C pz 69 -3.738568 3 H s
Vector 159 Occ=0.000000D+00 E= 6.258654D-01
MO Center= 4.0D-01, -2.7D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.025182 2 C s 52 9.641811 2 C px
22 8.601312 1 Cl s 86 -8.258372 4 C s
183 -8.253186 8 C s 54 -6.629748 2 C pz
333 6.402856 15 C s 53 6.169137 2 C py
90 -6.099409 4 C s 129 6.093375 6 C s
Vector 160 Occ=0.000000D+00 E= 6.339960D-01
MO Center= 3.8D-01, -4.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.418729 12 C px 227 8.345034 10 C px
125 7.386348 6 C s 154 -7.378860 7 C s
300 -6.787973 14 C s 358 6.769399 16 C s
90 5.751028 4 C s 187 -5.768056 8 C s
304 4.949546 14 C s 362 -4.941302 16 C s
Vector 161 Occ=0.000000D+00 E= 6.378241D-01
MO Center= 5.4D-01, 2.5D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.303125 10 C s 265 14.300248 12 C s
129 -14.115860 6 C s 158 -14.115390 7 C s
22 -12.839751 1 Cl s 52 -10.570515 2 C px
300 -9.852287 14 C s 358 -9.860219 16 C s
227 -9.104378 10 C px 266 -9.113573 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423229D-01
MO Center= 1.4D-01, 9.7D-03, -4.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.568316 1 Cl s 51 -19.361861 2 C s
52 11.079334 2 C px 90 -9.610294 4 C s
187 -9.603041 8 C s 125 9.479289 6 C s
154 9.499385 7 C s 129 5.436976 6 C s
158 5.442972 7 C s 329 -5.452466 15 C s
Vector 163 Occ=0.000000D+00 E= 6.505434D-01
MO Center= 8.4D-01, -1.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.970693 2 C px 51 12.396858 2 C s
226 -8.627798 10 C s 265 -8.626353 12 C s
22 7.596978 1 Cl s 334 6.455648 15 C px
227 6.149883 10 C px 266 6.101130 12 C px
268 5.983560 12 C pz 228 -5.150485 10 C py
Vector 164 Occ=0.000000D+00 E= 6.528349D-01
MO Center= 2.4D-01, -9.6D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.673060 14 C s 362 -13.677365 16 C s
267 12.924051 12 C py 229 12.607670 10 C pz
130 -10.073324 6 C px 159 9.847856 7 C px
227 -9.184622 10 C px 222 -9.008596 10 C s
261 9.021526 12 C s 91 8.780229 4 C px
Vector 165 Occ=0.000000D+00 E= 6.604782D-01
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.149211 10 C s 261 -8.150086 12 C s
92 -7.338497 4 C py 190 -7.312392 8 C pz
365 -7.232992 16 C pz 306 -6.966763 14 C py
304 -6.399214 14 C s 362 6.397764 16 C s
160 6.312607 7 C py 132 6.189390 6 C pz
Vector 166 Occ=0.000000D+00 E= 6.657611D-01
MO Center= 6.7D-01, -4.4D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.684109 12 C px 227 -9.256655 10 C px
365 -8.560413 16 C pz 90 -8.461314 4 C s
187 8.460478 8 C s 306 -7.684578 14 C py
307 7.690649 14 C pz 132 -6.710826 6 C pz
364 6.676363 16 C py 160 -6.547741 7 C py
Vector 167 Occ=0.000000D+00 E= 6.668633D-01
MO Center= -3.4D-01, -1.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -21.879458 10 C s 265 -21.853924 12 C s
22 21.449414 1 Cl s 51 20.404251 2 C s
52 19.151193 2 C px 227 10.016278 10 C px
266 9.955453 12 C px 329 8.470845 15 C s
6 -7.297289 1 Cl s 54 5.881904 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.737393D-01
MO Center= 3.8D-01, 4.5D-01, -4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.264397 10 C s 261 -10.273742 12 C s
268 8.976107 12 C pz 228 8.862449 10 C py
300 5.687582 14 C s 358 -5.685429 16 C s
244 -4.898134 11 H s 283 4.897867 13 H s
245 -4.795010 11 H s 284 4.797973 13 H s
Vector 169 Occ=0.000000D+00 E= 6.786713D-01
MO Center= 9.8D-01, -9.5D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.215618 6 C s 158 16.204274 7 C s
51 -13.921206 2 C s 329 13.454652 15 C s
125 -7.731128 6 C s 154 -7.727952 7 C s
334 7.605406 15 C px 159 6.975409 7 C px
130 6.815878 6 C px 86 -6.661982 4 C s
Vector 170 Occ=0.000000D+00 E= 6.935531D-01
MO Center= 3.9D-01, 6.5D-02, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 13.168673 8 C py 93 13.053599 4 C pz
222 -10.347675 10 C s 261 10.343559 12 C s
109 7.130041 5 H s 206 -7.131550 9 H s
268 -6.677205 12 C pz 227 6.377728 10 C px
266 -6.323920 12 C px 159 6.161370 7 C px
Vector 171 Occ=0.000000D+00 E= 6.984303D-01
MO Center= 2.6D-01, -2.1D-02, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.639102 12 C pz 228 17.948337 10 C py
93 -12.409610 4 C pz 189 -11.631534 8 C py
159 11.353100 7 C px 130 -11.052107 6 C px
222 8.087046 10 C s 245 -8.036945 11 H s
261 -8.009974 12 C s 284 8.018624 13 H s
Vector 172 Occ=0.000000D+00 E= 6.997860D-01
MO Center= 1.5D+00, -2.3D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 19.405053 6 C s 158 19.427815 7 C s
51 -16.662412 2 C s 334 15.274013 15 C px
333 -10.025299 15 C s 363 -7.680675 16 C px
305 -7.527243 14 C px 227 7.273352 10 C px
266 7.204218 12 C px 450 6.952645 24 H s
Vector 173 Occ=0.000000D+00 E= 7.046587D-01
MO Center= 2.0D-01, 1.6D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.817471 2 C s 226 -32.145423 10 C s
265 -32.146924 12 C s 333 31.099801 15 C s
22 -20.536213 1 Cl s 129 -16.546204 6 C s
158 -16.547048 7 C s 54 13.359080 2 C pz
334 -12.436784 15 C px 53 -12.142114 2 C py
Vector 174 Occ=0.000000D+00 E= 7.134624D-01
MO Center= 4.1D-01, -4.6D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.545942 6 C px 159 -13.551988 7 C px
304 12.052664 14 C s 362 -12.047736 16 C s
90 11.608089 4 C s 187 -11.620902 8 C s
300 9.733800 14 C s 358 -9.732563 16 C s
267 8.792656 12 C py 229 8.316331 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.171640D-01
MO Center= 4.9D-01, -2.8D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 24.052031 15 C s 226 -18.351970 10 C s
265 -18.365612 12 C s 47 -17.347285 2 C s
129 11.820167 6 C s 158 11.834864 7 C s
86 10.237773 4 C s 183 10.234512 8 C s
334 -7.409744 15 C px 189 6.006954 8 C py
Vector 176 Occ=0.000000D+00 E= 7.209976D-01
MO Center= -1.8D-01, 2.1D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.450611 2 C s 226 -17.703096 10 C s
265 -17.689174 12 C s 22 -12.299463 1 Cl s
333 11.818576 15 C s 268 -11.244609 12 C pz
228 11.004933 10 C py 329 10.124925 15 C s
93 9.805257 4 C pz 189 -9.827627 8 C py
Vector 177 Occ=0.000000D+00 E= 7.274353D-01
MO Center= 1.0D-01, 2.3D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.400627 2 C s 129 -16.718871 6 C s
158 -16.740362 7 C s 90 14.704859 4 C s
187 14.686952 8 C s 222 13.018545 10 C s
261 13.021164 12 C s 226 -10.692415 10 C s
265 -10.669768 12 C s 93 10.341089 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.339719D-01
MO Center= 8.0D-01, -2.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.090918 14 C s 362 -28.076090 16 C s
90 18.961454 4 C s 187 -18.989861 8 C s
129 17.259912 6 C s 158 -17.247301 7 C s
226 -15.802560 10 C s 265 15.840602 12 C s
189 9.729634 8 C py 92 9.460923 4 C py
Vector 179 Occ=0.000000D+00 E= 7.500629D-01
MO Center= -3.1D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.368342 2 C s 222 13.881001 10 C s
261 13.698231 12 C s 265 -12.491253 12 C s
226 -12.197993 10 C s 52 11.835955 2 C px
22 11.548047 1 Cl s 125 7.975091 6 C s
51 7.628397 2 C s 154 7.358950 7 C s
Vector 180 Occ=0.000000D+00 E= 7.502563D-01
MO Center= 8.5D-02, 4.7D-03, -3.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.742775 4 C s 183 -15.560610 8 C s
266 4.801782 12 C px 154 4.275308 7 C s
227 -4.132127 10 C px 82 -3.962568 4 C s
179 3.784015 8 C s 358 -3.652263 16 C s
300 3.507823 14 C s 93 -3.271353 4 C pz
Vector 181 Occ=0.000000D+00 E= 7.651925D-01
MO Center= -7.0D-02, 2.6D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.661932 4 C s 183 -18.683384 8 C s
304 -13.084293 14 C s 362 13.099635 16 C s
222 -7.801706 10 C s 261 7.769033 12 C s
90 -6.208026 4 C s 187 6.192690 8 C s
92 -5.873300 4 C py 226 5.846126 10 C s
Vector 182 Occ=0.000000D+00 E= 7.694362D-01
MO Center= 5.0D-01, -5.4D-02, 8.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.913938 2 C s 333 17.204040 15 C s
329 -11.068240 15 C s 86 -9.824368 4 C s
183 -9.787309 8 C s 52 -6.520237 2 C px
226 -6.471553 10 C s 265 -6.443091 12 C s
22 -5.935732 1 Cl s 43 -5.670700 2 C s
Vector 183 Occ=0.000000D+00 E= 7.829281D-01
MO Center= 8.3D-02, 9.4D-02, -1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.491715 1 Cl s 52 10.628685 2 C px
333 -8.735140 15 C s 86 -8.688336 4 C s
183 -8.695624 8 C s 300 -6.225090 14 C s
358 -6.201439 16 C s 268 5.488530 12 C pz
6 -5.105848 1 Cl s 228 -4.851569 10 C py
Vector 184 Occ=0.000000D+00 E= 7.973770D-01
MO Center= 5.1D-01, -1.2D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.929801 2 C s 329 11.559037 15 C s
333 -10.631422 15 C s 86 10.041623 4 C s
183 10.046629 8 C s 125 -9.369732 6 C s
154 -9.373852 7 C s 47 7.203447 2 C s
226 -7.057301 10 C s 265 -7.055328 12 C s
Vector 185 Occ=0.000000D+00 E= 8.024227D-01
MO Center= 4.0D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.836038 14 C s 358 -11.868362 16 C s
222 -9.487716 10 C s 261 9.478495 12 C s
125 -7.307312 6 C s 154 7.303280 7 C s
86 -5.939967 4 C s 183 5.936124 8 C s
93 4.908687 4 C pz 189 4.876646 8 C py
Vector 186 Occ=0.000000D+00 E= 8.326657D-01
MO Center= 6.5D-01, 2.8D-03, 2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.661471 4 C s 183 16.661951 8 C s
329 12.824029 15 C s 300 -8.594485 14 C s
358 -8.582517 16 C s 51 -6.909707 2 C s
222 -6.487102 10 C s 261 -6.505622 12 C s
6 6.313639 1 Cl s 47 -5.705437 2 C s
Vector 187 Occ=0.000000D+00 E= 8.532048D-01
MO Center= 8.4D-01, -2.5D-01, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.228003 10 C s 261 -15.183533 12 C s
125 14.496983 6 C s 154 -14.500348 7 C s
304 -4.743755 14 C s 362 4.751510 16 C s
86 3.964324 4 C s 183 -3.936623 8 C s
218 -3.638442 10 C s 257 3.628682 12 C s
Vector 188 Occ=0.000000D+00 E= 8.611056D-01
MO Center= -6.1D-01, 6.0D-02, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.677716 15 C s 300 -7.914807 14 C s
358 -7.921972 16 C s 261 7.819381 12 C s
222 7.698298 10 C s 51 5.231083 2 C s
226 -4.579800 10 C s 265 -4.586088 12 C s
6 -4.362083 1 Cl s 86 3.458120 4 C s
Vector 189 Occ=0.000000D+00 E= 8.732119D-01
MO Center= 5.7D-01, -3.3D-01, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 18.023405 6 C s 154 -18.017102 7 C s
86 -6.819596 4 C s 183 6.826049 8 C s
121 -4.477601 6 C s 150 4.474389 7 C s
222 3.003382 10 C s 261 -3.000999 12 C s
127 2.980751 6 C py 157 2.948600 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.923533D-01
MO Center= -7.9D-01, 2.8D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.131205 1 Cl s 52 14.006368 2 C px
129 8.629912 6 C s 158 8.635301 7 C s
51 -8.180341 2 C s 90 -5.801385 4 C s
187 -5.801366 8 C s 6 4.872722 1 Cl s
86 4.842337 4 C s 183 4.843579 8 C s
Vector 191 Occ=0.000000D+00 E= 9.100830D-01
MO Center= 1.6D-02, -5.3D-01, 6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.694526 6 C s 154 -13.689003 7 C s
222 9.047421 10 C s 261 -9.089267 12 C s
121 -3.754951 6 C s 150 3.749218 7 C s
88 3.041107 4 C py 186 2.847827 8 C pz
139 -2.143690 6 C dxx 157 2.122845 7 C pz
Vector 192 Occ=0.000000D+00 E= 9.135653D-01
MO Center= 6.4D-01, -1.8D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.726802 15 C s 300 -10.164818 14 C s
358 -10.172433 16 C s 222 4.701454 10 C s
261 4.602800 12 C s 325 -3.913799 15 C s
47 3.393201 2 C s 268 -3.388285 12 C pz
228 3.141561 10 C py 51 -2.846932 2 C s
Vector 193 Occ=0.000000D+00 E= 9.372075D-01
MO Center= 2.8D-01, 3.1D-02, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -16.612645 8 C s 86 16.488365 4 C s
222 10.028437 10 C s 261 -9.963901 12 C s
129 5.968732 6 C s 158 -5.985759 7 C s
154 5.648801 7 C s 125 -5.617854 6 C s
262 5.289150 12 C px 223 -5.240764 10 C px
Vector 194 Occ=0.000000D+00 E= 9.392600D-01
MO Center= -3.6D-01, 2.6D-01, -3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.672466 2 C s 86 -12.227467 4 C s
183 -12.064422 8 C s 6 -8.611101 1 Cl s
222 6.746272 10 C s 261 6.775148 12 C s
329 -5.302959 15 C s 52 -4.098216 2 C px
43 -3.294696 2 C s 22 -3.092941 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.486441D-01
MO Center= 3.5D-01, -4.0D-02, 6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.397769 4 C s 183 11.384541 8 C s
329 -11.368978 15 C s 300 10.875611 14 C s
358 10.837369 16 C s 47 -9.034293 2 C s
261 -5.791143 12 C s 222 -5.740393 10 C s
22 3.949905 1 Cl s 333 3.619873 15 C s
Vector 196 Occ=0.000000D+00 E= 9.511439D-01
MO Center= 1.2D+00, -1.5D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.923332 2 C s 333 -4.185499 15 C s
261 -3.607038 12 C s 222 -3.586121 10 C s
6 -3.561902 1 Cl s 86 -3.226385 4 C s
183 -3.230272 8 C s 226 2.574087 10 C s
265 2.578626 12 C s 330 -2.398914 15 C px
Vector 197 Occ=0.000000D+00 E= 9.682279D-01
MO Center= 8.4D-01, -8.1D-02, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.107575 10 C s 261 -31.096987 12 C s
300 21.994169 14 C s 358 -22.018339 16 C s
125 7.703622 6 C s 154 -7.687540 7 C s
218 -7.101013 10 C s 257 7.099783 12 C s
226 -6.201390 10 C s 265 6.217232 12 C s
Vector 198 Occ=0.000000D+00 E= 9.874741D-01
MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.290267 2 C s 86 -7.763782 4 C s
183 -7.741776 8 C s 51 -7.453191 2 C s
22 4.479993 1 Cl s 125 4.063019 6 C s
154 4.063471 7 C s 451 -3.089751 24 H s
90 -2.842529 4 C s 187 -2.834442 8 C s
Vector 199 Occ=0.000000D+00 E= 1.005210D+00
MO Center= -2.9D-01, -1.8D-02, 7.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.409202 4 C s 183 16.390870 8 C s
51 13.264114 2 C s 47 -10.398579 2 C s
226 -9.770691 10 C s 265 -9.761929 12 C s
329 8.392796 15 C s 333 7.599453 15 C s
125 -5.147204 6 C s 154 -5.148257 7 C s
Vector 200 Occ=0.000000D+00 E= 1.012569D+00
MO Center= 6.2D-01, -1.3D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.814447 10 C s 261 -13.820800 12 C s
125 8.917653 6 C s 154 -8.923939 7 C s
86 -8.219563 4 C s 183 8.247142 8 C s
268 5.119292 12 C pz 228 4.825811 10 C py
300 4.345759 14 C s 358 -4.336657 16 C s
Vector 201 Occ=0.000000D+00 E= 1.041969D+00
MO Center= 7.0D-01, -2.4D-01, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.924421 14 C s 358 8.942104 16 C s
226 -8.134943 10 C s 265 -8.140531 12 C s
47 7.989922 2 C s 22 6.376555 1 Cl s
125 5.031385 6 C s 129 5.027061 6 C s
158 5.037253 7 C s 154 5.002139 7 C s
Vector 202 Occ=0.000000D+00 E= 1.050490D+00
MO Center= -1.9D-01, -1.1D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.094861 2 C s 51 10.255394 2 C s
6 -7.644169 1 Cl s 86 -6.763191 4 C s
183 -6.747497 8 C s 22 -5.905660 1 Cl s
226 -5.840229 10 C s 265 -5.842412 12 C s
125 -5.056518 6 C s 154 -5.068579 7 C s
Vector 203 Occ=0.000000D+00 E= 1.095656D+00
MO Center= 9.2D-01, -6.4D-02, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.188432 4 C s 183 -18.184304 8 C s
222 12.358025 10 C s 261 -12.362518 12 C s
125 -11.896849 6 C s 154 11.892919 7 C s
304 -8.295349 14 C s 362 8.292136 16 C s
185 5.196643 8 C py 89 5.142746 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.104028D+00
MO Center= 6.9D-01, 3.7D-02, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.121981 10 C s 265 10.102277 12 C s
51 -8.234448 2 C s 183 6.835839 8 C s
86 6.700185 4 C s 47 -6.345772 2 C s
222 -6.367999 10 C s 261 -6.242269 12 C s
52 -5.189865 2 C px 266 -4.276581 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107213D+00
MO Center= 7.9D-01, -3.8D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.076459 2 C s 226 -5.810741 10 C s
265 -5.798932 12 C s 329 4.310262 15 C s
54 3.556861 2 C pz 333 3.480321 15 C s
53 -3.091704 2 C py 70 2.989942 3 H s
451 -2.651143 24 H s 91 2.144171 4 C px
Vector 206 Occ=0.000000D+00 E= 1.110911D+00
MO Center= 8.4D-01, -2.8D-02, 6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.300916 10 C s 261 -33.318414 12 C s
86 30.862669 4 C s 183 -30.839736 8 C s
125 -19.107881 6 C s 154 19.089958 7 C s
304 -15.639393 14 C s 362 15.641387 16 C s
300 11.616615 14 C s 358 -11.631238 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131824D+00
MO Center= 7.7D-01, -3.4D-01, 4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.988162 14 C s 358 -9.014796 16 C s
222 6.176799 10 C s 261 -6.167755 12 C s
304 -5.474057 14 C s 362 5.475773 16 C s
125 -4.156104 6 C s 154 4.130874 7 C s
93 -3.859091 4 C pz 189 -3.751476 8 C py
Vector 208 Occ=0.000000D+00 E= 1.139153D+00
MO Center= 2.4D-01, -4.7D-01, 5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -10.271352 15 C s 300 9.784199 14 C s
358 9.742706 16 C s 154 7.021146 7 C s
125 6.976265 6 C s 51 -3.671117 2 C s
22 2.876834 1 Cl s 325 2.647303 15 C s
261 -2.588811 12 C s 222 -2.546533 10 C s
Vector 209 Occ=0.000000D+00 E= 1.160178D+00
MO Center= 8.2D-01, -4.3D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.473731 6 C s 154 -13.490301 7 C s
86 -10.327571 4 C s 183 10.356019 8 C s
89 -4.962201 4 C pz 185 -4.952509 8 C py
362 -4.048427 16 C s 304 4.027934 14 C s
264 3.860740 12 C pz 157 3.835438 7 C pz
Vector 210 Occ=0.000000D+00 E= 1.162283D+00
MO Center= 8.6D-01, -2.3D-01, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.299450 2 C s 226 -8.986492 10 C s
265 -8.984204 12 C s 333 4.294305 15 C s
266 3.379747 12 C px 227 3.304495 10 C px
54 3.237381 2 C pz 300 3.035041 14 C s
358 3.026065 16 C s 53 -2.764118 2 C py
Vector 211 Occ=0.000000D+00 E= 1.173833D+00
MO Center= 1.1D+00, -4.0D-01, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.296495 14 C s 358 8.288751 16 C s
47 7.739754 2 C s 329 -3.764716 15 C s
125 -3.479325 6 C s 154 -3.450789 7 C s
222 -3.404384 10 C s 261 -3.416910 12 C s
43 -2.608569 2 C s 330 -2.403270 15 C px
Vector 212 Occ=0.000000D+00 E= 1.188280D+00
MO Center= 2.5D-01, -9.1D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.150928 6 C s 154 -4.142993 7 C s
223 4.036717 10 C px 155 -3.954981 7 C px
262 -3.952879 12 C px 126 3.829049 6 C px
87 -3.264688 4 C px 184 3.277118 8 C px
300 -3.259380 14 C s 358 3.261180 16 C s
Vector 213 Occ=0.000000D+00 E= 1.192642D+00
MO Center= 9.6D-01, -2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.194477 10 C s 261 -14.178111 12 C s
86 10.835019 4 C s 183 -10.854502 8 C s
125 -10.604765 6 C s 154 10.616674 7 C s
300 10.044305 14 C s 358 -10.053976 16 C s
304 -6.034370 14 C s 362 6.032997 16 C s
Vector 214 Occ=0.000000D+00 E= 1.205275D+00
MO Center= 2.6D-01, -3.8D-01, 4.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.966998 2 C s 226 -11.719965 10 C s
265 -11.700347 12 C s 86 -9.527874 4 C s
183 -9.571634 8 C s 333 6.102132 15 C s
222 5.859926 10 C s 261 5.762028 12 C s
300 4.953522 14 C s 358 4.911057 16 C s
Vector 215 Occ=0.000000D+00 E= 1.217188D+00
MO Center= 1.2D+00, -1.9D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.651139 10 C s 261 -22.668539 12 C s
86 14.773043 4 C s 183 -14.741000 8 C s
300 12.895311 14 C s 358 -12.928313 16 C s
125 -9.958153 6 C s 154 9.955347 7 C s
304 -7.172322 14 C s 362 7.181603 16 C s
Vector 216 Occ=0.000000D+00 E= 1.229043D+00
MO Center= 1.6D+00, -2.7D-02, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.097237 2 C s 300 9.200994 14 C s
358 9.243165 16 C s 47 -8.623401 2 C s
226 -8.045780 10 C s 265 -8.071381 12 C s
333 6.918594 15 C s 261 -6.307818 12 C s
222 -6.273399 10 C s 86 3.991390 4 C s
Vector 217 Occ=0.000000D+00 E= 1.229601D+00
MO Center= 8.1D-01, 1.1D-01, -8.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -6.652174 7 C s 125 6.617276 6 C s
222 6.425445 10 C s 261 -6.394240 12 C s
304 -4.714552 14 C s 362 4.716568 16 C s
264 -3.127074 12 C pz 129 -3.069507 6 C s
158 3.066568 7 C s 224 -3.050919 10 C py
Vector 218 Occ=0.000000D+00 E= 1.231541D+00
MO Center= 8.5D-01, -1.4D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.550999 4 C s 183 15.513030 8 C s
51 14.394924 2 C s 222 -12.139018 10 C s
261 -12.159023 12 C s 300 8.971700 14 C s
358 8.945182 16 C s 226 -7.300327 10 C s
265 -7.288506 12 C s 333 6.956412 15 C s
Vector 219 Occ=0.000000D+00 E= 1.242935D+00
MO Center= 6.4D-01, -4.1D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -14.807052 6 C s 154 14.794153 7 C s
86 13.669698 4 C s 183 -13.671121 8 C s
362 6.465729 16 C s 304 -6.432287 14 C s
266 5.327089 12 C px 227 -5.250135 10 C px
222 5.092958 10 C s 261 -5.034710 12 C s
Vector 220 Occ=0.000000D+00 E= 1.244088D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.073089 15 C s 47 6.535735 2 C s
358 -6.472753 16 C s 300 -6.436458 14 C s
51 -4.710567 2 C s 332 -4.271553 15 C pz
331 3.783465 15 C py 451 -3.353179 24 H s
6 2.637787 1 Cl s 48 2.586349 2 C px
Vector 221 Occ=0.000000D+00 E= 1.256007D+00
MO Center= 3.7D-01, -3.0D-01, 3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.425014 6 C s 154 -14.417840 7 C s
222 -8.753069 10 C s 261 8.750532 12 C s
127 5.882117 6 C py 157 5.764310 7 C pz
86 -4.818334 4 C s 183 4.822952 8 C s
300 -3.880309 14 C s 358 3.876977 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261472D+00
MO Center= 4.9D-01, -3.0D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.399867 10 C s 261 -16.460264 12 C s
125 9.098724 6 C s 154 -9.063722 7 C s
358 -7.580402 16 C s 300 7.528588 14 C s
86 -7.154826 4 C s 183 7.112057 8 C s
90 4.732897 4 C s 187 -4.686517 8 C s
Vector 223 Occ=0.000000D+00 E= 1.263545D+00
MO Center= 7.6D-01, -1.0D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.468205 15 C s 51 8.193405 2 C s
22 -5.780357 1 Cl s 333 5.738735 15 C s
265 -4.540943 12 C s 226 -4.463690 10 C s
52 -4.109148 2 C px 54 4.077785 2 C pz
53 -3.728542 2 C py 222 -3.390159 10 C s
Vector 224 Occ=0.000000D+00 E= 1.280518D+00
MO Center= 2.3D-01, -3.8D-01, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.377932 4 C s 183 9.388269 8 C s
129 -6.857866 6 C s 158 -6.861097 7 C s
333 5.189278 15 C s 125 -4.144921 6 C s
154 -4.160130 7 C s 51 3.796289 2 C s
89 3.620027 4 C pz 334 -3.600423 15 C px
Vector 225 Occ=0.000000D+00 E= 1.293510D+00
MO Center= 7.6D-01, -1.2D-02, 4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.322610 6 C s 154 -7.306383 7 C s
300 6.186030 14 C s 358 -6.170218 16 C s
222 5.448908 10 C s 261 -5.459337 12 C s
304 -4.242690 14 C s 362 4.243141 16 C s
306 -2.452830 14 C py 365 -2.395976 16 C pz
Vector 226 Occ=0.000000D+00 E= 1.300025D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.969742 2 C s 86 -8.087024 4 C s
183 -8.092386 8 C s 50 5.374592 2 C pz
154 4.586291 7 C s 49 -4.547540 2 C py
125 4.555363 6 C s 48 4.436018 2 C px
43 -4.006833 2 C s 185 3.382877 8 C py
Vector 227 Occ=0.000000D+00 E= 1.312659D+00
MO Center= 5.5D-01, -3.2D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.964068 2 C s 226 -9.415765 10 C s
265 -9.418071 12 C s 129 -6.508248 6 C s
158 -6.507406 7 C s 47 5.761459 2 C s
90 5.772297 4 C s 187 5.775741 8 C s
266 4.399063 12 C px 227 4.283918 10 C px
Vector 228 Occ=0.000000D+00 E= 1.318138D+00
MO Center= 1.1D+00, -3.2D-02, 8.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.440413 10 C s 261 -7.469809 12 C s
263 -7.324571 12 C py 225 -7.088787 10 C pz
300 -6.966690 14 C s 358 6.999298 16 C s
304 -5.241748 14 C s 362 5.247313 16 C s
126 4.447027 6 C px 155 -4.428424 7 C px
Vector 229 Occ=0.000000D+00 E= 1.325948D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.158934 2 C s 300 9.161658 14 C s
358 9.120530 16 C s 226 -6.273808 10 C s
265 -6.277566 12 C s 329 -5.047710 15 C s
301 -4.361287 14 C px 359 -4.379540 16 C px
47 -4.322025 2 C s 154 4.197309 7 C s
Vector 230 Occ=0.000000D+00 E= 1.326472D+00
MO Center= 9.7D-01, -1.4D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.345232 4 C s 183 -9.309452 8 C s
304 -8.556987 14 C s 362 8.573916 16 C s
222 8.201484 10 C s 261 -8.188749 12 C s
88 4.082288 4 C py 186 3.912590 8 C pz
225 -3.921268 10 C pz 307 -3.899057 14 C pz
Vector 231 Occ=0.000000D+00 E= 1.343123D+00
MO Center= 7.0D-01, -9.9D-02, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.498399 2 C s 333 13.331985 15 C s
226 -12.278464 10 C s 265 -12.282944 12 C s
329 11.357426 15 C s 22 -8.719475 1 Cl s
52 -7.256193 2 C px 300 -6.391338 14 C s
358 -6.403286 16 C s 47 6.270751 2 C s
Vector 232 Occ=0.000000D+00 E= 1.352006D+00
MO Center= 6.9D-01, 5.8D-02, -3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.613093 2 C s 226 -13.485423 10 C s
265 -13.488599 12 C s 51 10.523372 2 C s
333 5.934555 15 C s 329 5.556138 15 C s
125 -4.947593 6 C s 154 -4.949261 7 C s
48 4.433983 2 C px 227 3.625737 10 C px
Vector 233 Occ=0.000000D+00 E= 1.358141D+00
MO Center= -1.4D-01, -1.6D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.851031 4 C s 183 -14.840142 8 C s
300 -7.299410 14 C s 358 7.286995 16 C s
189 5.039529 8 C py 93 4.862705 4 C pz
267 -4.709851 12 C py 128 4.548165 6 C pz
125 -4.509149 6 C s 154 4.505283 7 C s
Vector 234 Occ=0.000000D+00 E= 1.360698D+00
MO Center= 1.2D-01, 4.7D-02, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.896810 4 C s 183 -4.900563 8 C s
300 -4.832596 14 C s 358 4.837457 16 C s
262 3.318048 12 C px 361 -3.324566 16 C pz
302 -3.229885 14 C py 223 -3.182461 10 C px
132 2.775278 6 C pz 160 2.642819 7 C py
Vector 235 Occ=0.000000D+00 E= 1.377931D+00
MO Center= -1.5D-01, -1.7D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.070863 2 C s 51 -17.527525 2 C s
129 9.119163 6 C s 158 9.111888 7 C s
43 -8.334507 2 C s 86 -5.178878 4 C s
183 -5.178226 8 C s 90 -5.113933 4 C s
187 -5.122004 8 C s 64 -4.803748 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386476D+00
MO Center= 9.0D-01, 1.3D-02, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.339282 2 C s 300 -12.013151 14 C s
358 -12.023749 16 C s 329 10.291349 15 C s
51 7.139815 2 C s 86 -6.980124 4 C s
183 -6.931377 8 C s 48 5.338489 2 C px
129 -5.235020 6 C s 158 -5.217813 7 C s
Vector 237 Occ=0.000000D+00 E= 1.393730D+00
MO Center= 6.9D-01, -2.6D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.256844 10 C s 261 -18.201714 12 C s
183 -17.590583 8 C s 86 17.481798 4 C s
304 -13.242954 14 C s 362 13.233608 16 C s
224 -7.028277 10 C py 264 -6.746843 12 C pz
159 -6.614695 7 C px 130 6.542261 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394219D+00
MO Center= 3.9D-01, -3.5D-01, 4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.946557 15 C s 300 -10.671439 14 C s
358 -10.616302 16 C s 125 -9.007426 6 C s
154 -8.973879 7 C s 86 6.695608 4 C s
183 6.479758 8 C s 333 6.290545 15 C s
226 -6.234443 10 C s 265 -6.226979 12 C s
Vector 239 Occ=0.000000D+00 E= 1.403264D+00
MO Center= 8.8D-01, -2.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.692089 4 C s 183 -13.690039 8 C s
304 -11.680837 14 C s 362 11.675087 16 C s
90 -7.800510 4 C s 187 7.801541 8 C s
125 -6.883666 6 C s 154 6.907192 7 C s
358 6.658225 16 C s 300 -6.614918 14 C s
Vector 240 Occ=0.000000D+00 E= 1.418101D+00
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.293084 8 C s 86 5.185194 4 C s
329 4.861807 15 C s 47 -3.921630 2 C s
51 -3.544145 2 C s 129 3.172639 6 C s
158 3.184295 7 C s 332 -2.942627 15 C pz
125 -2.835150 6 C s 154 -2.590709 7 C s
Vector 241 Occ=0.000000D+00 E= 1.419273D+00
MO Center= 7.5D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -11.154467 7 C s 125 11.083049 6 C s
88 4.921930 4 C py 186 4.939385 8 C pz
86 4.731177 4 C s 183 -4.629503 8 C s
222 4.532620 10 C s 261 -4.509903 12 C s
155 -3.505961 7 C px 126 3.477881 6 C px
Vector 242 Occ=0.000000D+00 E= 1.432141D+00
MO Center= 6.1D-01, -6.1D-02, 9.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.195857 10 C s 261 -9.197888 12 C s
86 -8.136899 4 C s 183 8.121906 8 C s
300 6.060817 14 C s 358 -6.052083 16 C s
154 5.683535 7 C s 125 -5.647278 6 C s
88 -5.444798 4 C py 186 -5.169303 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437436D+00
MO Center= 4.9D-01, 2.4D-02, -7.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.556464 1 Cl s 125 6.523451 6 C s
154 6.505436 7 C s 52 4.955418 2 C px
51 -4.010368 2 C s 89 -3.153841 4 C pz
185 3.067129 8 C py 47 2.888252 2 C s
157 -2.473760 7 C pz 90 -2.428609 4 C s
Vector 244 Occ=0.000000D+00 E= 1.439669D+00
MO Center= 7.5D-01, 7.9D-02, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.465184 14 C s 358 5.469059 16 C s
329 -5.018634 15 C s 51 4.631173 2 C s
125 -3.586978 6 C s 154 -3.584426 7 C s
52 3.556754 2 C px 43 3.212001 2 C s
226 -2.911252 10 C s 265 -2.919151 12 C s
Vector 245 Occ=0.000000D+00 E= 1.451375D+00
MO Center= 7.7D-01, -7.4D-02, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.230986 15 C s 86 10.952126 4 C s
183 10.950040 8 C s 47 -5.542704 2 C s
334 -5.505187 15 C px 222 -4.851019 10 C s
261 -4.865498 12 C s 330 -4.582482 15 C px
226 4.492359 10 C s 265 4.499681 12 C s
Vector 246 Occ=0.000000D+00 E= 1.455006D+00
MO Center= 1.5D-01, -3.6D-01, 4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -9.034472 14 C s 358 9.045167 16 C s
125 8.580669 6 C s 154 -8.572612 7 C s
157 4.274489 7 C pz 127 4.024482 6 C py
87 3.557651 4 C px 184 -3.536261 8 C px
159 3.351407 7 C px 130 -3.310849 6 C px
Vector 247 Occ=0.000000D+00 E= 1.463591D+00
MO Center= 7.6D-01, -1.5D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.588065 12 C px 227 6.499090 10 C px
92 5.801290 4 C py 190 5.706445 8 C pz
365 5.471820 16 C pz 306 5.078825 14 C py
228 4.304823 10 C py 268 4.310574 12 C pz
125 4.025312 6 C s 90 4.002616 4 C s
Vector 248 Occ=0.000000D+00 E= 1.474090D+00
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.282094 6 C s 154 -12.283507 7 C s
159 -7.448001 7 C px 130 7.363577 6 C px
91 -5.711237 4 C px 188 5.627178 8 C px
228 -4.065046 10 C py 268 -3.930385 12 C pz
222 3.867206 10 C s 261 -3.835791 12 C s
Vector 249 Occ=0.000000D+00 E= 1.480416D+00
MO Center= 6.4D-01, -1.1D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.432949 2 C s 333 11.298318 15 C s
52 -6.886467 2 C px 22 -6.167122 1 Cl s
125 6.174557 6 C s 154 6.114400 7 C s
222 -5.173485 10 C s 261 -5.192762 12 C s
43 -4.886583 2 C s 334 -4.278018 15 C px
Vector 250 Occ=0.000000D+00 E= 1.489009D+00
MO Center= 5.1D-01, -1.7D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.582849 2 C s 226 -11.651351 10 C s
265 -11.650593 12 C s 333 9.751147 15 C s
329 9.355045 15 C s 47 7.343028 2 C s
54 4.104819 2 C pz 300 4.095523 14 C s
358 4.040342 16 C s 222 -3.998349 10 C s
Vector 251 Occ=0.000000D+00 E= 1.492944D+00
MO Center= 2.8D-01, -5.6D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 24.046194 6 C s 154 -24.080036 7 C s
222 14.144946 10 C s 261 -14.063427 12 C s
358 14.007860 16 C s 300 -13.937122 14 C s
121 -5.753478 6 C s 150 5.781712 7 C s
354 -4.784790 16 C s 296 4.748999 14 C s
Vector 252 Occ=0.000000D+00 E= 1.495103D+00
MO Center= 6.6D-01, -1.5D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.891148 4 C s 183 14.797520 8 C s
261 -10.492157 12 C s 47 -10.385931 2 C s
222 -10.156898 10 C s 129 -7.058491 6 C s
158 -7.035170 7 C s 51 4.494317 2 C s
82 -3.591860 4 C s 179 -3.568146 8 C s
Vector 253 Occ=0.000000D+00 E= 1.501164D+00
MO Center= 2.0D-01, -3.1D-01, 3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.221458 10 C s 261 -18.143424 12 C s
125 10.879442 6 C s 154 -10.912419 7 C s
183 -9.592945 8 C s 86 9.399105 4 C s
304 -8.820649 14 C s 362 8.796530 16 C s
224 -6.605924 10 C py 264 -6.393667 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504036D+00
MO Center= 9.5D-01, -2.7D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.329067 2 C s 22 -8.822659 1 Cl s
333 8.601106 15 C s 226 -7.786325 10 C s
265 -7.786858 12 C s 129 -6.410287 6 C s
158 -6.419927 7 C s 90 6.167596 4 C s
187 6.163359 8 C s 52 -5.087355 2 C px
Vector 255 Occ=0.000000D+00 E= 1.516148D+00
MO Center= 4.1D-01, -1.4D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.048559 15 C s 222 10.226860 10 C s
261 10.179626 12 C s 300 -9.757918 14 C s
358 -9.746019 16 C s 329 8.106076 15 C s
226 -4.162741 10 C s 265 -4.165697 12 C s
52 -4.096382 2 C px 266 -3.901557 12 C px
Vector 256 Occ=0.000000D+00 E= 1.518477D+00
MO Center= 3.3D-01, -2.8D-01, 3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 11.838275 10 C s 261 -11.853605 12 C s
86 5.890987 4 C s 183 -5.912171 8 C s
262 5.849468 12 C px 304 -5.862358 14 C s
362 5.851115 16 C s 223 -5.684183 10 C px
159 -3.993741 7 C px 130 3.883491 6 C px
Vector 257 Occ=0.000000D+00 E= 1.537169D+00
MO Center= 7.3D-01, 1.9D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.239329 4 C s 183 12.193681 8 C s
300 -8.545138 14 C s 358 -8.518505 16 C s
47 7.112046 2 C s 22 6.481742 1 Cl s
329 6.453349 15 C s 51 -6.175301 2 C s
52 5.468996 2 C px 54 -4.379953 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.552305D+00
MO Center= 4.5D-01, -1.4D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -13.662607 12 C s 222 13.573870 10 C s
304 -7.211044 14 C s 362 7.229201 16 C s
86 6.750343 4 C s 183 -6.741285 8 C s
229 -3.192682 10 C pz 185 3.061170 8 C py
267 -3.014927 12 C py 89 2.990459 4 C pz
Vector 259 Occ=0.000000D+00 E= 1.555869D+00
MO Center= 1.2D+00, -2.2D-01, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.562695 2 C s 329 12.185746 15 C s
226 -10.396245 10 C s 265 -10.414580 12 C s
222 9.984530 10 C s 261 9.953278 12 C s
22 -9.597207 1 Cl s 52 -6.983356 2 C px
333 6.886208 15 C s 268 -5.749380 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.562024D+00
MO Center= 7.1D-01, -1.3D-01, 1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.752308 2 C s 47 8.018733 2 C s
226 -7.906891 10 C s 265 -7.918588 12 C s
129 -6.662467 6 C s 158 -6.650006 7 C s
90 6.158109 4 C s 187 6.173554 8 C s
329 -5.805266 15 C s 300 5.242231 14 C s
Vector 261 Occ=0.000000D+00 E= 1.566798D+00
MO Center= 1.2D+00, -7.4D-03, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.190685 10 C s 261 -18.150626 12 C s
125 13.881092 6 C s 154 -13.885925 7 C s
226 -7.376757 10 C s 265 7.345451 12 C s
90 7.142805 4 C s 187 -7.131411 8 C s
300 6.671796 14 C s 358 -6.671782 16 C s
Vector 262 Occ=0.000000D+00 E= 1.573130D+00
MO Center= 1.1D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.562095 2 C s 129 -9.619806 6 C s
158 -9.622906 7 C s 334 -8.568913 15 C px
333 8.463457 15 C s 86 -5.392033 4 C s
183 -5.389128 8 C s 222 -5.131905 10 C s
261 -5.127100 12 C s 47 4.882593 2 C s
Vector 263 Occ=0.000000D+00 E= 1.590171D+00
MO Center= 5.9D-01, -1.7D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.457959 4 C s 183 10.438268 8 C s
22 -8.841590 1 Cl s 52 -8.623654 2 C px
333 7.528189 15 C s 334 -6.602340 15 C px
47 6.033980 2 C s 129 -4.797030 6 C s
158 -4.807927 7 C s 43 -4.480730 2 C s
Vector 264 Occ=0.000000D+00 E= 1.596977D+00
MO Center= 1.4D+00, 4.8D-02, 5.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.778845 6 C s 154 -8.784237 7 C s
268 -7.337104 12 C pz 228 -7.262709 10 C py
222 -6.170547 10 C s 261 6.159137 12 C s
86 -5.761234 4 C s 183 5.789119 8 C s
129 -5.622659 6 C s 158 5.633260 7 C s
Vector 265 Occ=0.000000D+00 E= 1.610064D+00
MO Center= 1.4D-01, -3.0D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.641368 2 C s 86 -14.932153 4 C s
183 -14.957755 8 C s 300 4.410197 14 C s
358 4.404949 16 C s 88 -4.233032 4 C py
43 -4.008399 2 C s 329 -3.999162 15 C s
186 3.819807 8 C pz 82 3.651462 4 C s
Vector 266 Occ=0.000000D+00 E= 1.625526D+00
MO Center= 6.5D-01, 1.2D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -12.055564 15 C s 358 11.411734 16 C s
300 11.265001 14 C s 125 7.421619 6 C s
47 7.181402 2 C s 154 7.131015 7 C s
86 -6.924416 4 C s 51 -6.595329 2 C s
129 6.368516 6 C s 158 6.390273 7 C s
Vector 267 Occ=0.000000D+00 E= 1.625689D+00
MO Center= 6.9D-01, -4.4D-03, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.053415 10 C s 261 -14.837000 12 C s
183 -9.643277 8 C s 86 9.151146 4 C s
304 -8.892479 14 C s 362 8.834804 16 C s
262 3.963306 12 C px 223 -3.914527 10 C px
154 3.283325 7 C s 159 2.886750 7 C px
Vector 268 Occ=0.000000D+00 E= 1.627451D+00
MO Center= -5.9D-02, -3.5D-01, 4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.068067 14 C s 362 -8.063778 16 C s
189 7.186356 8 C py 93 6.829672 4 C pz
158 -6.704567 7 C s 129 6.618753 6 C s
90 6.485253 4 C s 187 -6.438002 8 C s
226 -6.322344 10 C s 265 6.331166 12 C s
Vector 269 Occ=0.000000D+00 E= 1.636438D+00
MO Center= 8.4D-01, -2.2D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.684408 4 C s 183 12.701199 8 C s
333 11.452301 15 C s 47 -11.057931 2 C s
226 -6.714090 10 C s 265 -6.700365 12 C s
329 -5.383899 15 C s 325 3.945254 15 C s
51 3.607426 2 C s 43 3.584059 2 C s
Vector 270 Occ=0.000000D+00 E= 1.655394D+00
MO Center= 1.9D-01, -3.9D-02, 4.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.621913 4 C s 183 -15.459644 8 C s
125 -10.396464 6 C s 154 10.400320 7 C s
222 -9.191469 10 C s 261 9.218013 12 C s
189 -6.550455 8 C py 93 -6.330913 4 C pz
264 4.740477 12 C pz 224 4.215493 10 C py
Vector 271 Occ=0.000000D+00 E= 1.656528D+00
MO Center= 1.5D+00, -4.5D-01, 5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.161836 2 C s 183 -10.038814 8 C s
86 -9.725200 4 C s 22 4.568328 1 Cl s
52 4.474132 2 C px 51 -4.394046 2 C s
329 4.024514 15 C s 129 3.742871 6 C s
158 3.693466 7 C s 440 -3.244977 23 H s
Vector 272 Occ=0.000000D+00 E= 1.666198D+00
MO Center= 6.8D-01, -1.4D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.295362 10 C s 261 -26.279483 12 C s
86 21.940607 4 C s 183 -21.939017 8 C s
304 -11.185152 14 C s 362 11.183173 16 C s
224 -5.755320 10 C py 218 -5.594313 10 C s
257 5.590051 12 C s 264 -5.379951 12 C pz
Vector 273 Occ=0.000000D+00 E= 1.672014D+00
MO Center= 8.7D-01, -1.4D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.498960 15 C s 226 -8.634262 10 C s
265 -8.638296 12 C s 329 8.329082 15 C s
86 7.583420 4 C s 183 7.566344 8 C s
129 4.572742 6 C s 158 4.578934 7 C s
300 -4.001897 14 C s 358 -3.973835 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700714D+00
MO Center= 9.3D-01, 1.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 25.402905 10 C s 261 -25.471730 12 C s
300 14.425881 14 C s 358 -14.238779 16 C s
86 8.140399 4 C s 183 -8.098615 8 C s
268 6.832469 12 C pz 228 6.047018 10 C py
227 -6.007138 10 C px 266 5.952686 12 C px
Vector 275 Occ=0.000000D+00 E= 1.703291D+00
MO Center= 6.0D-01, -7.8D-03, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.987427 15 C s 358 -11.844127 16 C s
47 11.619041 2 C s 300 -11.619513 14 C s
265 10.207054 12 C s 226 10.127537 10 C s
125 -8.587889 6 C s 154 -8.543667 7 C s
51 -7.996170 2 C s 333 -7.455536 15 C s
Vector 276 Occ=0.000000D+00 E= 1.709471D+00
MO Center= -6.7D-02, -8.8D-02, 9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.514762 4 C s 183 15.509264 8 C s
22 7.747902 1 Cl s 329 7.572721 15 C s
47 -7.297794 2 C s 52 6.929825 2 C px
333 -5.288043 15 C s 82 -3.873008 4 C s
179 -3.875169 8 C s 325 -3.552475 15 C s
Vector 277 Occ=0.000000D+00 E= 1.728838D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.456608 14 C s 362 -10.450670 16 C s
222 -6.869262 10 C s 261 6.849219 12 C s
90 5.678925 4 C s 187 -5.692230 8 C s
125 4.113208 6 C s 154 -4.118215 7 C s
129 3.410762 6 C s 158 -3.391683 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740610D+00
MO Center= 3.7D-01, -5.7D-02, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.803569 6 C s 154 -10.798946 7 C s
222 -6.858563 10 C s 261 6.881011 12 C s
304 5.806647 14 C s 362 -5.806456 16 C s
263 4.525608 12 C py 225 4.484014 10 C pz
86 -3.458799 4 C s 183 3.428371 8 C s
Vector 279 Occ=0.000000D+00 E= 1.780724D+00
MO Center= 2.9D-01, -1.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.934037 2 C s 329 -13.476694 15 C s
183 -11.160696 8 C s 86 -10.922424 4 C s
300 8.060466 14 C s 358 7.913831 16 C s
222 7.760463 10 C s 261 7.629152 12 C s
50 4.457248 2 C pz 330 4.468176 15 C px
Vector 280 Occ=0.000000D+00 E= 1.782474D+00
MO Center= 4.6D-01, -8.3D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.974292 4 C s 183 -26.814008 8 C s
125 -23.020215 6 C s 154 23.036170 7 C s
261 -18.535097 12 C s 222 18.419077 10 C s
300 17.086373 14 C s 358 -17.143893 16 C s
304 -12.853784 14 C s 362 12.867893 16 C s
Vector 281 Occ=0.000000D+00 E= 1.799335D+00
MO Center= -8.2D-02, -1.3D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 20.602774 8 C s 86 20.458859 4 C s
51 -16.870237 2 C s 47 -15.245412 2 C s
222 -14.626889 10 C s 261 -14.505748 12 C s
158 8.742198 7 C s 129 8.697978 6 C s
329 5.854678 15 C s 90 -5.643116 4 C s
Vector 282 Occ=0.000000D+00 E= 1.811766D+00
MO Center= 1.0D+00, -1.6D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.847267 2 C s 265 -7.480360 12 C s
226 -7.264061 10 C s 183 6.392907 8 C s
333 5.723759 15 C s 154 -5.196876 7 C s
125 -5.076996 6 C s 86 4.562672 4 C s
449 -3.079589 24 H s 329 2.978578 15 C s
Vector 283 Occ=0.000000D+00 E= 1.812367D+00
MO Center= 2.9D-01, -1.7D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 25.243486 4 C s 183 -24.774179 8 C s
261 -12.328774 12 C s 222 12.261140 10 C s
304 -9.481589 14 C s 362 9.482031 16 C s
185 6.786133 8 C py 89 6.496023 4 C pz
82 -6.400954 4 C s 179 6.235364 8 C s
Vector 284 Occ=0.000000D+00 E= 1.824906D+00
MO Center= 5.5D-01, -2.3D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 34.792323 4 C s 183 -34.829380 8 C s
125 -19.207152 6 C s 154 19.216777 7 C s
222 18.012283 10 C s 261 -17.980606 12 C s
304 -15.269567 14 C s 362 15.278178 16 C s
82 -9.719213 4 C s 179 9.730980 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844360D+00
MO Center= 5.6D-01, -1.2D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.919542 4 C s 183 8.769222 8 C s
300 -7.076003 14 C s 358 -6.844063 16 C s
329 6.259068 15 C s 333 -5.028872 15 C s
125 -4.890277 6 C s 154 -4.701513 7 C s
226 4.272669 10 C s 265 4.120427 12 C s
Vector 286 Occ=0.000000D+00 E= 1.845796D+00
MO Center= 6.9D-01, -1.7D-02, 4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 36.031354 10 C s 261 -36.103579 12 C s
218 -12.270424 10 C s 257 12.292226 12 C s
264 -9.801106 12 C pz 224 -9.479308 10 C py
358 -8.417229 16 C s 241 -8.208358 10 C dzz
300 8.225807 14 C s 278 8.021006 12 C dyy
Vector 287 Occ=0.000000D+00 E= 1.855562D+00
MO Center= 1.0D-01, 7.1D-02, -7.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.900966 10 C s 261 21.995732 12 C s
47 16.148956 2 C s 86 -12.363665 4 C s
183 -12.315003 8 C s 300 -12.003893 14 C s
358 -11.976815 16 C s 6 8.916243 1 Cl s
218 -7.694208 10 C s 257 -7.718179 12 C s
Vector 288 Occ=0.000000D+00 E= 1.896854D+00
MO Center= 1.1D+00, -1.3D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.569210 15 C s 358 -14.791690 16 C s
300 -14.660282 14 C s 47 13.881525 2 C s
86 -9.279326 4 C s 183 -9.223855 8 C s
51 -8.651794 2 C s 125 6.123635 6 C s
154 5.953261 7 C s 325 -5.794711 15 C s
Vector 289 Occ=0.000000D+00 E= 1.902476D+00
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.466860 10 C s 261 -21.425730 12 C s
300 15.743166 14 C s 358 -15.662647 16 C s
154 -15.007943 7 C s 125 14.932525 6 C s
296 -5.668066 14 C s 354 5.652902 16 C s
304 -5.433916 14 C s 362 5.415164 16 C s
Vector 290 Occ=0.000000D+00 E= 1.932668D+00
MO Center= 2.3D-01, 1.1D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.940585 15 C s 300 -18.413716 14 C s
358 -18.399737 16 C s 51 11.908006 2 C s
47 10.237857 2 C s 226 -9.010053 10 C s
265 -9.013734 12 C s 325 -8.901927 15 C s
6 -8.274765 1 Cl s 222 6.689380 10 C s
Vector 291 Occ=0.000000D+00 E= 1.957839D+00
MO Center= 9.2D-01, -3.6D-02, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.282419 10 C s 261 -33.267253 12 C s
86 13.752602 4 C s 183 -13.740602 8 C s
304 -11.985202 14 C s 362 11.991344 16 C s
218 -8.619414 10 C s 257 8.614318 12 C s
224 -7.115543 10 C py 236 -6.900892 10 C dxx
Vector 292 Occ=0.000000D+00 E= 1.985889D+00
MO Center= -9.4D-01, 1.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.805943 4 C s 183 26.799977 8 C s
47 -14.042562 2 C s 6 11.599058 1 Cl s
329 11.273802 15 C s 82 -9.636458 4 C s
179 -9.637485 8 C s 300 -7.019485 14 C s
358 -7.018208 16 C s 185 -6.185801 8 C py
Vector 293 Occ=0.000000D+00 E= 2.002028D+00
MO Center= 3.6D-01, -1.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 24.186517 10 C s 261 -24.168504 12 C s
125 18.078991 6 C s 154 -18.065827 7 C s
300 10.564530 14 C s 358 -10.563090 16 C s
86 -9.318380 4 C s 183 9.244411 8 C s
224 -6.381884 10 C py 264 -6.239235 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.016740D+00
MO Center= -6.6D-02, -5.8D-02, 6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 36.992772 4 C s 183 37.014173 8 C s
47 -13.693775 2 C s 82 -12.878579 4 C s
179 -12.884733 8 C s 222 -11.856586 10 C s
261 -11.893766 12 C s 185 -10.295381 8 C py
89 9.669562 4 C pz 125 -9.274563 6 C s
Vector 295 Occ=0.000000D+00 E= 2.040936D+00
MO Center= 5.7D-02, -6.2D-02, 7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.233149 4 C s 183 -17.150696 8 C s
222 16.904743 10 C s 261 -16.931541 12 C s
125 -8.552715 6 C s 154 8.533285 7 C s
304 -8.046018 14 C s 362 8.044867 16 C s
185 6.501944 8 C py 89 6.176908 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.086824D+00
MO Center= 4.6D-01, -7.6D-02, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.091826 10 C s 261 19.019219 12 C s
226 -10.293663 10 C s 265 -10.279101 12 C s
218 -9.016112 10 C s 257 -9.000396 12 C s
51 7.638683 2 C s 22 6.314976 1 Cl s
6 -6.174633 1 Cl s 280 -6.133539 12 C dzz
Vector 297 Occ=0.000000D+00 E= 2.124054D+00
MO Center= 2.5D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 43.400428 4 C s 183 -43.429775 8 C s
125 -34.871101 6 C s 154 34.880199 7 C s
222 25.442484 10 C s 261 -25.460634 12 C s
304 -19.594351 14 C s 362 19.589809 16 C s
185 11.941709 8 C py 89 11.681836 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.188669D+00
MO Center= 3.2D-01, -8.2D-02, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.565140 6 C s 154 -10.569267 7 C s
300 9.059421 14 C s 358 -9.065643 16 C s
107 5.176516 5 H s 204 -5.175975 9 H s
200 4.013894 8 C dyy 243 3.919377 11 H s
282 -3.917783 13 H s 222 3.829212 10 C s
Vector 299 Occ=0.000000D+00 E= 2.416369D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.701593 4 C s 183 -9.701989 8 C s
222 6.338127 10 C s 261 -6.338044 12 C s
185 3.420302 8 C py 125 -3.385236 6 C s
154 3.383857 7 C s 304 -3.299750 14 C s
362 3.299364 16 C s 89 3.279269 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452884D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.726024 2 C s 51 -3.686228 2 C s
70 -2.617370 3 H s 22 2.557621 1 Cl s
86 -2.531425 4 C s 183 -2.537260 8 C s
54 -2.363865 2 C pz 43 -2.293502 2 C s
53 2.114051 2 C py 48 1.786424 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509081D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.080772 2 C s 125 -4.009065 6 C s
154 -4.006408 7 C s 86 3.569001 4 C s
183 3.560140 8 C s 129 -2.490900 6 C s
158 -2.494366 7 C s 47 2.284522 2 C s
52 1.981074 2 C px 30 1.798590 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.538056D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.463871 10 C s 261 -12.464657 12 C s
86 10.694505 4 C s 183 -10.695199 8 C s
125 6.004861 6 C s 154 -6.003224 7 C s
90 3.890993 4 C s 187 -3.892295 8 C s
129 3.586424 6 C s 158 -3.582549 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589117D+00
MO Center= -2.4D+00, 4.8D-01, -6.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.653548 1 Cl s 52 7.653142 2 C px
129 4.734484 6 C s 158 4.734694 7 C s
51 -4.462516 2 C s 90 -2.910859 4 C s
187 -2.910858 8 C s 226 -2.677518 10 C s
265 -2.677851 12 C s 93 -2.199258 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667288D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.097517 4 C s 183 -8.095892 8 C s
185 3.605065 8 C py 89 3.496438 4 C pz
82 -2.889531 4 C s 179 2.889573 8 C s
304 -2.695972 14 C s 362 2.695826 16 C s
100 -1.889167 4 C dxx 125 -1.887187 6 C s
Vector 305 Occ=0.000000D+00 E= 2.736537D+00
MO Center= -1.6D+00, 4.5D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.568320 2 C s 51 5.615679 2 C s
333 5.427193 15 C s 86 -5.084695 4 C s
183 -5.085348 8 C s 226 -4.918411 10 C s
265 -4.917416 12 C s 22 -4.108537 1 Cl s
43 -3.380334 2 C s 50 2.962135 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813688D+00
MO Center= -1.2D+00, 3.8D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.371152 1 Cl s 47 4.505332 2 C s
48 3.801732 2 C px 86 -2.550089 4 C s
183 -2.550745 8 C s 329 2.090354 15 C s
43 -1.985183 2 C s 61 -1.890050 2 C dxx
300 -1.868748 14 C s 358 -1.869207 16 C s
Vector 307 Occ=0.000000D+00 E= 2.827800D+00
MO Center= -9.4D-02, -6.7D-02, 7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.281540 2 C s 86 -5.054787 4 C s
183 -5.047987 8 C s 6 -4.212471 1 Cl s
329 4.212467 15 C s 125 3.350375 6 C s
154 3.346200 7 C s 300 -3.000028 14 C s
358 -2.998333 16 C s 129 -2.381040 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867463D+00
MO Center= 1.4D-01, 5.6D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.410652 10 C s 261 -9.394332 12 C s
300 4.797753 14 C s 358 -4.789440 16 C s
304 -3.595945 14 C s 362 3.597063 16 C s
86 2.969146 4 C s 183 -2.982017 8 C s
125 2.067703 6 C s 154 -2.071438 7 C s
Vector 309 Occ=0.000000D+00 E= 2.870996D+00
MO Center= 3.6D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.274676 4 C s 183 4.263189 8 C s
329 3.960809 15 C s 261 -3.460461 12 C s
222 -3.426412 10 C s 129 -3.293079 6 C s
158 -3.298595 7 C s 47 -3.006614 2 C s
22 -2.485123 1 Cl s 52 -2.272518 2 C px
Vector 310 Occ=0.000000D+00 E= 2.895756D+00
MO Center= 1.5D+00, -2.6D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.151883 2 C s 329 -5.808847 15 C s
333 5.312212 15 C s 226 -4.376581 10 C s
265 -4.376669 12 C s 6 -2.541754 1 Cl s
22 -2.489758 1 Cl s 68 2.380461 3 H s
449 2.208209 24 H s 50 1.798184 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916521D+00
MO Center= 1.4D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.109905 14 C s 358 -3.109557 16 C s
86 -2.776255 4 C s 183 2.778054 8 C s
381 -1.993370 17 H s 401 1.993136 19 H s
185 -1.609182 8 C py 125 1.596447 6 C s
154 -1.593978 7 C s 89 -1.551290 4 C pz
Vector 312 Occ=0.000000D+00 E= 2.930434D+00
MO Center= 4.9D-01, -3.6D-01, 4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.664546 4 C s 183 8.649072 8 C s
47 -5.206707 2 C s 329 3.380873 15 C s
125 -2.929094 6 C s 154 -2.918748 7 C s
261 -2.308524 12 C s 222 -2.295853 10 C s
333 -1.971029 15 C s 82 -1.958499 4 C s
Vector 313 Occ=0.000000D+00 E= 2.973305D+00
MO Center= 8.6D-01, 2.9D-02, 7.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.989951 14 C s 358 -4.009352 16 C s
304 -2.610807 14 C s 362 2.616398 16 C s
267 -2.456942 12 C py 90 -2.407666 4 C s
187 2.404942 8 C s 229 -2.373347 10 C pz
261 2.371509 12 C s 222 -2.354221 10 C s
Vector 314 Occ=0.000000D+00 E= 2.978990D+00
MO Center= 5.2D-01, -2.0D-02, 4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.840516 2 C s 333 2.807073 15 C s
48 2.416584 2 C px 222 2.365724 10 C s
261 2.355946 12 C s 68 -2.013333 3 H s
439 1.774966 23 H s 226 -1.532928 10 C s
265 -1.526046 12 C s 6 1.479890 1 Cl s
Vector 315 Occ=0.000000D+00 E= 3.008663D+00
MO Center= 8.3D-01, 3.7D-02, -8.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.794699 14 C s 358 7.790135 16 C s
222 -5.590358 10 C s 261 -5.581879 12 C s
86 5.440667 4 C s 183 5.430663 8 C s
329 -3.548073 15 C s 51 3.439286 2 C s
129 -2.849766 6 C s 158 -2.849613 7 C s
Vector 316 Occ=0.000000D+00 E= 3.045239D+00
MO Center= 1.7D+00, -2.8D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.431694 4 C s 183 -5.398612 8 C s
47 5.337818 2 C s 333 -5.170597 15 C s
329 -3.790448 15 C s 222 3.137127 10 C s
261 3.131481 12 C s 419 3.011388 21 H s
449 -3.014049 24 H s 459 3.004869 25 H s
Vector 317 Occ=0.000000D+00 E= 3.063130D+00
MO Center= 1.3D+00, -2.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.058179 4 C s 183 -8.054037 8 C s
125 -6.768765 6 C s 154 6.769737 7 C s
304 -4.944881 14 C s 362 4.942279 16 C s
222 -3.108120 10 C s 261 3.105910 12 C s
429 -2.409676 22 H s 469 2.412107 26 H s
Vector 318 Occ=0.000000D+00 E= 3.083617D+00
MO Center= 6.6D-01, -3.1D-01, 3.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.245237 4 C s 183 8.262631 8 C s
51 7.301206 2 C s 329 6.877160 15 C s
222 -5.535003 10 C s 261 -5.539601 12 C s
226 -4.453284 10 C s 265 -4.447994 12 C s
330 -4.209506 15 C px 333 4.013330 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101318D+00
MO Center= -1.7D-01, -2.5D-01, 2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.705777 14 C s 358 7.705733 16 C s
329 -6.528264 15 C s 222 -5.424579 10 C s
261 -5.422470 12 C s 86 4.812332 4 C s
183 4.821306 8 C s 301 -2.133762 14 C px
47 -2.112970 2 C s 359 -2.094263 16 C px
Vector 320 Occ=0.000000D+00 E= 3.130882D+00
MO Center= 9.7D-01, -1.7D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.364844 2 C s 86 -4.817563 4 C s
183 -4.712951 8 C s 329 3.658553 15 C s
22 -3.513282 1 Cl s 158 -3.193649 7 C s
129 -3.144999 6 C s 90 2.852053 4 C s
187 2.805193 8 C s 68 2.652293 3 H s
Vector 321 Occ=0.000000D+00 E= 3.131506D+00
MO Center= 2.9D-01, -4.0D-01, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.974362 14 C s 358 -3.863166 16 C s
126 -3.508653 6 C px 155 3.472091 7 C px
379 2.614704 17 H s 399 -2.558367 19 H s
183 2.309286 8 C s 86 -2.097250 4 C s
225 1.948429 10 C pz 263 1.864412 12 C py
Vector 322 Occ=0.000000D+00 E= 3.156619D+00
MO Center= 5.4D-01, -1.2D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.571019 4 C s 183 -5.574699 8 C s
125 -5.086654 6 C s 154 5.083812 7 C s
222 3.823302 10 C s 261 -3.828856 12 C s
389 2.654567 18 H s 409 -2.653278 20 H s
243 -2.631727 11 H s 282 2.630288 13 H s
Vector 323 Occ=0.000000D+00 E= 3.177758D+00
MO Center= 1.2D+00, -4.5D-01, 5.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.240002 2 C s 329 8.127287 15 C s
333 6.034765 15 C s 22 -4.758809 1 Cl s
222 -4.289620 10 C s 261 -4.291945 12 C s
226 -3.856776 10 C s 265 -3.853025 12 C s
129 -3.755831 6 C s 158 -3.758673 7 C s
Vector 324 Occ=0.000000D+00 E= 3.193932D+00
MO Center= 1.7D+00, -2.7D-01, 3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.246216 14 C py 361 4.184023 16 C pz
300 4.059630 14 C s 358 -4.034828 16 C s
429 3.776167 22 H s 469 -3.778645 26 H s
125 3.541429 6 C s 154 -3.529636 7 C s
304 2.572667 14 C s 362 -2.576992 16 C s
Vector 325 Occ=0.000000D+00 E= 3.216608D+00
MO Center= 1.9D-01, -2.4D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.798565 2 C s 226 -3.345849 10 C s
265 -3.347234 12 C s 22 -3.144204 1 Cl s
86 -3.002681 4 C s 183 -3.005083 8 C s
47 2.776040 2 C s 68 2.773994 3 H s
90 2.633458 4 C s 187 2.635412 8 C s
Vector 326 Occ=0.000000D+00 E= 3.234863D+00
MO Center= 2.0D-01, -1.3D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.837067 6 C s 154 -6.847334 7 C s
86 -3.816876 4 C s 183 3.826482 8 C s
300 2.501618 14 C s 358 -2.510418 16 C s
222 -2.386393 10 C s 261 2.385406 12 C s
157 2.307074 7 C pz 127 2.194632 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260194D+00
MO Center= 6.1D-01, -1.5D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.276004 14 C s 358 6.281157 16 C s
125 5.119413 6 C s 154 5.120754 7 C s
22 4.506594 1 Cl s 86 -4.504720 4 C s
183 -4.509763 8 C s 107 -3.290669 5 H s
204 -3.292477 9 H s 329 -3.176337 15 C s
Vector 328 Occ=0.000000D+00 E= 3.296596D+00
MO Center= 1.0D+00, -4.6D-01, 5.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.549758 4 C s 183 2.530031 8 C s
51 2.298132 2 C s 300 -2.093126 14 C s
358 -2.090223 16 C s 107 2.017782 5 H s
204 2.009591 9 H s 47 1.851233 2 C s
82 -1.847510 4 C s 179 -1.840614 8 C s
Vector 329 Occ=0.000000D+00 E= 3.305982D+00
MO Center= 5.9D-01, 4.5D-03, 1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.866606 4 C s 183 6.897138 8 C s
222 -6.164347 10 C s 261 -6.164463 12 C s
51 5.670903 2 C s 300 4.963620 14 C s
358 4.958259 16 C s 226 -4.349805 10 C s
265 -4.351798 12 C s 47 -4.118076 2 C s
Vector 330 Occ=0.000000D+00 E= 3.317653D+00
MO Center= 3.9D-01, -9.8D-02, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -8.848409 6 C s 154 8.851409 7 C s
86 8.748673 4 C s 183 -8.735967 8 C s
185 4.086363 8 C py 89 3.924253 4 C pz
155 3.694599 7 C px 126 -3.603050 6 C px
107 2.799355 5 H s 204 -2.800536 9 H s
Vector 331 Occ=0.000000D+00 E= 3.341613D+00
MO Center= -1.9D-02, -2.3D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.547654 10 C s 261 -8.547942 12 C s
86 8.270244 4 C s 183 -8.276321 8 C s
264 -4.972536 12 C pz 304 -4.923397 14 C s
362 4.920593 16 C s 224 -4.724002 10 C py
389 4.617795 18 H s 409 -4.620569 20 H s
Vector 332 Occ=0.000000D+00 E= 3.365349D+00
MO Center= 2.4D-01, 1.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.971982 10 C s 265 5.969589 12 C s
51 -5.089505 2 C s 333 -4.290372 15 C s
47 -4.085450 2 C s 222 3.844354 10 C s
261 3.851030 12 C s 329 -2.535847 15 C s
300 -2.199561 14 C s 358 -2.196279 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382761D+00
MO Center= -1.7D-01, -1.8D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.149543 15 C s 300 -5.655338 14 C s
358 -5.651578 16 C s 47 5.491167 2 C s
86 -3.045582 4 C s 183 -3.054544 8 C s
222 2.958133 10 C s 261 2.957142 12 C s
154 2.627878 7 C s 125 2.613835 6 C s
Vector 334 Occ=0.000000D+00 E= 3.392655D+00
MO Center= 9.5D-01, -5.4D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.963562 10 C s 261 -4.949733 12 C s
264 -4.539980 12 C pz 224 -4.275526 10 C py
243 3.690172 11 H s 282 -3.692271 13 H s
304 -3.288548 14 C s 362 3.292191 16 C s
183 -2.902986 8 C s 86 2.888316 4 C s
Vector 335 Occ=0.000000D+00 E= 3.400995D+00
MO Center= 5.7D-01, -3.0D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.716125 15 C s 439 2.484593 23 H s
47 2.458218 2 C s 125 2.177731 6 C s
154 2.150058 7 C s 330 -2.152159 15 C px
243 -1.948649 11 H s 282 -1.953509 13 H s
222 -1.920732 10 C s 261 -1.912919 12 C s
Vector 336 Occ=0.000000D+00 E= 3.414053D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.341775 4 C s 183 -16.335004 8 C s
222 12.573652 10 C s 261 -12.580057 12 C s
125 -10.083334 6 C s 154 10.084489 7 C s
304 -7.435543 14 C s 362 7.432295 16 C s
185 6.436012 8 C py 89 6.259084 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.441907D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.797631 24 H s 334 -1.926102 15 C px
451 -1.896327 24 H s 51 -1.752489 2 C s
86 -1.686206 4 C s 183 -1.675384 8 C s
125 1.561866 6 C s 154 1.552117 7 C s
47 1.480343 2 C s 363 1.474625 16 C px
Vector 338 Occ=0.000000D+00 E= 3.448021D+00
MO Center= 1.4D+00, -2.4D-01, 3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.585862 15 C s 300 -4.977162 14 C s
358 -4.944864 16 C s 47 2.874537 2 C s
222 2.468257 10 C s 261 2.477963 12 C s
360 2.026848 16 C py 303 -2.011335 14 C pz
451 -1.693448 24 H s 330 -1.619075 15 C px
Vector 339 Occ=0.000000D+00 E= 3.448533D+00
MO Center= 1.0D+00, -2.4D-01, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -2.235603 8 C s 86 2.217151 4 C s
185 2.044434 8 C py 107 1.909169 5 H s
204 -1.913074 9 H s 89 1.849914 4 C pz
263 -1.670189 12 C py 225 -1.575206 10 C pz
267 1.560671 12 C py 362 1.480675 16 C s
Vector 340 Occ=0.000000D+00 E= 3.467501D+00
MO Center= 7.4D-01, -1.7D-02, 4.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.809488 10 C s 261 -8.774841 12 C s
300 5.758215 14 C s 358 -5.771572 16 C s
86 5.246882 4 C s 183 -5.244568 8 C s
224 -3.436427 10 C py 264 -3.435018 12 C pz
185 3.157053 8 C py 89 2.931325 4 C pz
Vector 341 Occ=0.000000D+00 E= 3.469004D+00
MO Center= 1.8D-02, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.959416 2 C s 226 -4.362962 10 C s
265 -4.339019 12 C s 47 4.105261 2 C s
333 2.497236 15 C s 261 -2.441441 12 C s
222 -2.344351 10 C s 87 1.825138 4 C px
184 1.812264 8 C px 54 1.770084 2 C pz
Vector 342 Occ=0.000000D+00 E= 3.495718D+00
MO Center= 3.0D-01, 3.9D-03, 8.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.679492 2 C s 226 -4.869283 10 C s
265 -4.870650 12 C s 47 -4.444228 2 C s
333 3.691683 15 C s 129 -3.075713 6 C s
158 -3.074138 7 C s 329 3.011231 15 C s
90 2.803838 4 C s 187 2.805492 8 C s
Vector 343 Occ=0.000000D+00 E= 3.516944D+00
MO Center= 9.1D-01, -2.7D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.643081 4 C s 183 -19.662427 8 C s
222 13.587281 10 C s 261 -13.580662 12 C s
125 -11.862703 6 C s 154 11.869953 7 C s
304 -9.342072 14 C s 362 9.337336 16 C s
300 -6.272686 14 C s 358 6.296664 16 C s
Vector 344 Occ=0.000000D+00 E= 3.535677D+00
MO Center= -1.8D-01, 2.9D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -7.047859 8 C s 86 6.771846 4 C s
154 6.341532 7 C s 125 -6.246381 6 C s
222 3.682966 10 C s 261 -3.571767 12 C s
88 2.639514 4 C py 127 -2.600780 6 C py
186 2.576807 8 C pz 129 2.460858 6 C s
Vector 345 Occ=0.000000D+00 E= 3.535911D+00
MO Center= 1.6D+00, -4.7D-01, 6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.762549 4 C s 183 5.337808 8 C s
358 -4.144055 16 C s 300 -4.114078 14 C s
265 3.300581 12 C s 52 -3.280890 2 C px
51 -3.195105 2 C s 226 3.192169 10 C s
227 -3.141270 10 C px 185 -3.092222 8 C py
Vector 346 Occ=0.000000D+00 E= 3.551292D+00
MO Center= 2.8D-01, -3.1D-01, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.844632 15 C s 86 4.446253 4 C s
183 4.463245 8 C s 300 -4.103334 14 C s
358 -4.105241 16 C s 125 -3.551312 6 C s
154 -3.560424 7 C s 47 -3.407478 2 C s
185 -2.019649 8 C py 89 1.927860 4 C pz
Vector 347 Occ=0.000000D+00 E= 3.577081D+00
MO Center= 4.1D-01, -1.5D-01, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.804424 4 C s 183 6.765861 8 C s
329 5.452059 15 C s 300 -3.205682 14 C s
358 -3.209532 16 C s 47 -3.039528 2 C s
82 -2.289903 4 C s 179 -2.282361 8 C s
379 2.102391 17 H s 399 2.102639 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592744D+00
MO Center= 9.4D-01, 1.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.057357 4 C s 183 -15.053519 8 C s
222 11.763110 10 C s 261 -11.761637 12 C s
304 -6.583972 14 C s 362 6.581330 16 C s
125 -5.833815 6 C s 154 5.825848 7 C s
129 4.518686 6 C s 158 -4.528026 7 C s
Vector 349 Occ=0.000000D+00 E= 3.602236D+00
MO Center= 1.5D+00, -2.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.277551 8 C s 86 8.168671 4 C s
261 -7.243119 12 C s 222 7.157823 10 C s
304 -4.686255 14 C s 362 4.705562 16 C s
185 3.666143 8 C py 89 3.485580 4 C pz
225 3.032675 10 C pz 263 2.846022 12 C py
Vector 350 Occ=0.000000D+00 E= 3.603222D+00
MO Center= 1.5D-02, -1.1D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.390175 2 C s 226 -4.983140 10 C s
265 -4.916459 12 C s 158 -4.726225 7 C s
129 -4.668707 6 C s 333 3.086224 15 C s
86 2.776394 4 C s 183 2.442352 8 C s
186 2.331534 8 C pz 125 -2.187480 6 C s
Vector 351 Occ=0.000000D+00 E= 3.621420D+00
MO Center= -1.4D-01, 3.2D-02, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.906695 10 C s 261 -2.917867 12 C s
154 2.435136 7 C s 125 -2.422864 6 C s
93 -2.367432 4 C pz 88 -2.332290 4 C py
186 -2.320121 8 C pz 184 2.285697 8 C px
189 -2.253805 8 C py 87 -2.217282 4 C px
Vector 352 Occ=0.000000D+00 E= 3.642201D+00
MO Center= 7.7D-01, -2.0D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.594030 10 C s 261 -4.569910 12 C s
125 4.343876 6 C s 154 -4.362944 7 C s
358 -3.426728 16 C s 300 3.409671 14 C s
155 -2.073973 7 C px 429 -2.044575 22 H s
469 2.044584 26 H s 126 1.991160 6 C px
Vector 353 Occ=0.000000D+00 E= 3.644725D+00
MO Center= 4.4D-01, -6.0D-02, 8.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -8.295253 4 C s 183 -8.298390 8 C s
47 8.198226 2 C s 51 -6.306032 2 C s
329 -5.079980 15 C s 185 2.493928 8 C py
89 -2.465996 4 C pz 330 2.363796 15 C px
300 2.333776 14 C s 358 2.306553 16 C s
Vector 354 Occ=0.000000D+00 E= 3.655310D+00
MO Center= 3.6D-01, -3.5D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.743291 4 C s 183 -14.686797 8 C s
125 -9.439179 6 C s 154 9.434702 7 C s
185 5.914208 8 C py 89 5.782709 4 C pz
129 5.368215 6 C s 158 -5.377173 7 C s
261 -4.108211 12 C s 222 4.074828 10 C s
Vector 355 Occ=0.000000D+00 E= 3.663615D+00
MO Center= 5.6D-01, -9.2D-02, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.948304 8 C s 86 -8.864489 4 C s
222 8.803898 10 C s 261 8.794907 12 C s
47 8.450379 2 C s 51 -3.468301 2 C s
300 -3.266159 14 C s 358 -3.263818 16 C s
264 3.039774 12 C pz 88 -3.019009 4 C py
Vector 356 Occ=0.000000D+00 E= 3.666495D+00
MO Center= 5.9D-01, 9.0D-03, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.156514 14 C s 358 5.155270 16 C s
329 -5.033318 15 C s 47 3.869055 2 C s
183 2.824779 8 C s 86 2.791262 4 C s
82 -2.417233 4 C s 179 -2.427171 8 C s
107 2.170369 5 H s 204 2.177685 9 H s
Vector 357 Occ=0.000000D+00 E= 3.680887D+00
MO Center= 2.0D-01, -2.7D-02, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -6.014864 8 C s 86 5.962102 4 C s
49 2.160032 2 C py 50 1.903473 2 C pz
88 1.777111 4 C py 186 1.722165 8 C pz
261 1.473929 12 C s 222 -1.464476 10 C s
156 1.425762 7 C py 429 1.431043 22 H s
Vector 358 Occ=0.000000D+00 E= 3.693635D+00
MO Center= 4.0D-01, -2.1D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.697559 10 C s 261 -9.724550 12 C s
300 4.184343 14 C s 358 -4.174721 16 C s
304 -4.128112 14 C s 362 4.124999 16 C s
419 -2.419608 21 H s 459 2.422632 25 H s
361 2.327268 16 C pz 302 2.269193 14 C py
Vector 359 Occ=0.000000D+00 E= 3.695742D+00
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -7.578009 12 C s 222 7.292762 10 C s
183 6.577950 8 C s 86 -5.375350 4 C s
154 -4.857121 7 C s 125 4.659600 6 C s
264 -4.647163 12 C pz 224 -4.538733 10 C py
300 4.382865 14 C s 358 -4.173856 16 C s
Vector 360 Occ=0.000000D+00 E= 3.696219D+00
MO Center= 5.1D-01, -2.0D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.362172 4 C s 183 12.830993 8 C s
47 -10.404438 2 C s 329 -6.612913 15 C s
185 -4.404460 8 C py 226 4.190869 10 C s
265 4.149188 12 C s 89 4.128293 4 C pz
88 3.966768 4 C py 82 -3.832362 4 C s
Vector 361 Occ=0.000000D+00 E= 3.710016D+00
MO Center= 4.2D-01, 7.1D-02, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.678513 2 C s 86 5.205876 4 C s
183 5.200635 8 C s 329 4.957968 15 C s
333 3.955487 15 C s 222 -3.857483 10 C s
261 -3.839487 12 C s 226 -3.261585 10 C s
265 -3.264956 12 C s 22 -2.457508 1 Cl s
Vector 362 Occ=0.000000D+00 E= 3.722221D+00
MO Center= 1.2D+00, -5.4D-02, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.781344 15 C px 261 3.705635 12 C s
222 3.684883 10 C s 334 2.646420 15 C px
47 -2.529746 2 C s 218 -2.531572 10 C s
257 -2.535750 12 C s 243 2.260519 11 H s
282 2.261801 13 H s 329 -2.227108 15 C s
Vector 363 Occ=0.000000D+00 E= 3.738878D+00
MO Center= 6.4D-01, -1.1D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.778382 4 C s 183 -5.718121 8 C s
125 5.302188 6 C s 154 -5.325428 7 C s
261 -3.763410 12 C s 222 3.738369 10 C s
223 -3.609139 10 C px 262 3.618893 12 C px
419 2.023839 21 H s 459 -2.029397 25 H s
Vector 364 Occ=0.000000D+00 E= 3.751509D+00
MO Center= 1.3D+00, -2.7D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.527000 4 C s 183 15.546481 8 C s
222 -8.796930 10 C s 261 -8.783144 12 C s
329 7.059164 15 C s 47 -6.341839 2 C s
125 -6.320251 6 C s 154 -6.299617 7 C s
185 -5.947629 8 C py 89 5.726026 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.771945D+00
MO Center= 4.3D-01, -2.6D-02, 4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.358154 4 C s 183 -18.362310 8 C s
222 15.414542 10 C s 261 -15.408176 12 C s
304 -9.475860 14 C s 362 9.477580 16 C s
125 -9.247524 6 C s 154 9.245774 7 C s
185 6.274411 8 C py 89 5.883380 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.780013D+00
MO Center= 6.9D-01, 5.2D-02, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.108331 2 C s 129 -2.476432 6 C s
158 -2.486020 7 C s 47 2.291370 2 C s
65 -2.138109 2 C dyz 268 -2.017006 12 C pz
228 1.945595 10 C py 22 -1.715113 1 Cl s
52 -1.598644 2 C px 419 -1.492434 21 H s
Vector 367 Occ=0.000000D+00 E= 3.796578D+00
MO Center= 4.5D-01, -1.0D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.914716 2 C s 86 4.452691 4 C s
183 4.446911 8 C s 329 4.357828 15 C s
222 -3.408320 10 C s 261 -3.408039 12 C s
300 -2.954772 14 C s 358 -2.958939 16 C s
52 -2.500380 2 C px 89 2.267370 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.809628D+00
MO Center= 8.6D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.030206 6 C s 154 -6.021117 7 C s
86 -5.054223 4 C s 183 5.061637 8 C s
155 -3.265272 7 C px 126 3.205890 6 C px
304 2.366839 14 C s 362 -2.368000 16 C s
229 2.279018 10 C pz 267 2.102499 12 C py
Vector 369 Occ=0.000000D+00 E= 3.825868D+00
MO Center= 1.2D+00, -3.0D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.508593 4 C s 183 5.488053 8 C s
329 -4.135119 15 C s 300 2.644684 14 C s
358 2.643997 16 C s 52 2.550458 2 C px
22 2.363649 1 Cl s 330 2.008264 15 C px
218 -1.897740 10 C s 257 -1.896306 12 C s
Vector 370 Occ=0.000000D+00 E= 3.854290D+00
MO Center= 5.5D-02, 3.7D-03, -1.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.926525 2 C s 226 -3.991943 10 C s
265 -3.992738 12 C s 333 3.363930 15 C s
183 -2.779383 8 C s 86 -2.759684 4 C s
51 2.698286 2 C s 50 2.467784 2 C pz
49 -2.168278 2 C py 185 1.997351 8 C py
Vector 371 Occ=0.000000D+00 E= 3.869026D+00
MO Center= 9.9D-01, -1.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.034155 10 C s 261 -3.030642 12 C s
86 2.961667 4 C s 183 -2.957785 8 C s
389 -1.685923 18 H s 409 1.685333 20 H s
121 1.649505 6 C s 150 -1.646683 7 C s
304 -1.624953 14 C s 362 1.624453 16 C s
Vector 372 Occ=0.000000D+00 E= 3.875743D+00
MO Center= 7.0D-01, -3.2D-02, 6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.473276 4 C s 183 -4.461614 8 C s
222 -2.805760 10 C s 261 2.801847 12 C s
300 -2.676959 14 C s 358 2.685584 16 C s
125 -2.343304 6 C s 154 2.342584 7 C s
304 -2.273728 14 C s 362 2.272746 16 C s
Vector 373 Occ=0.000000D+00 E= 3.888168D+00
MO Center= 5.7D-01, -4.1D-02, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -3.026495 7 C s 125 2.998203 6 C s
155 -2.280385 7 C px 126 2.268027 6 C px
222 -1.978544 10 C s 379 -1.919295 17 H s
88 1.903803 4 C py 399 1.896977 19 H s
86 1.878160 4 C s 261 1.886698 12 C s
Vector 374 Occ=0.000000D+00 E= 3.890473D+00
MO Center= 2.9D-01, -1.1D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.575506 4 C s 183 10.593795 8 C s
47 -7.011613 2 C s 226 5.819281 10 C s
265 5.806328 12 C s 333 -5.295981 15 C s
261 -4.487505 12 C s 222 -4.455126 10 C s
22 4.073826 1 Cl s 329 -3.728655 15 C s
Vector 375 Occ=0.000000D+00 E= 3.897511D+00
MO Center= 1.1D+00, -2.5D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.467409 2 C s 300 6.181707 14 C s
358 6.172572 16 C s 261 -5.335429 12 C s
222 -5.288701 10 C s 329 -4.363244 15 C s
22 2.203955 1 Cl s 218 2.093968 10 C s
257 2.101786 12 C s 48 2.032552 2 C px
Vector 376 Occ=0.000000D+00 E= 3.906087D+00
MO Center= 3.9D-01, -2.4D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.573801 4 C s 183 -11.598215 8 C s
125 -7.158236 6 C s 154 7.132431 7 C s
222 6.681894 10 C s 261 -6.605689 12 C s
185 4.883279 8 C py 89 4.606798 4 C pz
129 4.407495 6 C s 158 -4.419119 7 C s
Vector 377 Occ=0.000000D+00 E= 3.912108D+00
MO Center= -7.6D-02, 1.8D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.323452 2 C s 226 -7.022657 10 C s
265 -7.047229 12 C s 333 5.093765 15 C s
22 -3.002365 1 Cl s 54 2.998383 2 C pz
53 -2.669743 2 C py 47 -2.437402 2 C s
187 2.314955 8 C s 43 2.285079 2 C s
Vector 378 Occ=0.000000D+00 E= 3.935716D+00
MO Center= 7.1D-01, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.820719 6 C s 154 -10.813920 7 C s
86 -7.654809 4 C s 183 7.639294 8 C s
304 5.237977 14 C s 362 -5.238790 16 C s
185 -3.672670 8 C py 89 -3.544218 4 C pz
222 -2.412704 10 C s 261 2.402665 12 C s
Vector 379 Occ=0.000000D+00 E= 3.952703D+00
MO Center= 7.5D-01, -3.1D-01, 3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.151552 2 C s 51 2.527404 2 C s
333 2.520453 15 C s 86 -2.172980 4 C s
43 -2.127240 2 C s 183 -2.115429 8 C s
50 1.974372 2 C pz 226 -1.929108 10 C s
265 -1.921396 12 C s 49 -1.742658 2 C py
Vector 380 Occ=0.000000D+00 E= 3.959355D+00
MO Center= 1.2D+00, -2.7D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.224677 10 C s 261 -10.236636 12 C s
125 5.487125 6 C s 154 -5.473393 7 C s
300 3.524600 14 C s 358 -3.521980 16 C s
183 3.379344 8 C s 86 -3.351260 4 C s
224 -2.936480 10 C py 264 -2.916501 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.975084D+00
MO Center= 3.9D-01, -2.6D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.780147 6 C s 154 -4.776855 7 C s
47 4.730073 2 C s 329 3.579046 15 C s
300 -2.726559 14 C s 358 -2.728877 16 C s
68 -2.627657 3 H s 86 2.186545 4 C s
89 2.185930 4 C pz 185 -2.186212 8 C py
Vector 382 Occ=0.000000D+00 E= 3.988076D+00
MO Center= 6.4D-01, -3.6D-02, 6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.000747 6 C s 154 6.004611 7 C s
86 5.719497 4 C s 183 -5.682339 8 C s
222 3.657488 10 C s 261 -3.672849 12 C s
129 2.601044 6 C s 158 -2.611989 7 C s
300 2.257099 14 C s 358 -2.252899 16 C s
Vector 383 Occ=0.000000D+00 E= 3.992002D+00
MO Center= 5.4D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.630479 4 C s 183 -15.581451 8 C s
222 12.021903 10 C s 261 -12.032471 12 C s
125 -8.143417 6 C s 154 8.141068 7 C s
129 5.090289 6 C s 158 -5.099880 7 C s
82 -4.758715 4 C s 179 4.742876 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007973D+00
MO Center= 7.9D-01, -1.7D-02, 5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.563397 4 C s 183 13.616078 8 C s
47 -8.709232 2 C s 51 5.981955 2 C s
329 5.945257 15 C s 82 -4.385364 4 C s
179 -4.400790 8 C s 185 -3.600394 8 C py
89 3.389600 4 C pz 200 -3.178768 8 C dyy
Vector 385 Occ=0.000000D+00 E= 4.022015D+00
MO Center= 1.1D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.694838 2 C s 261 -3.088163 12 C s
222 -2.956579 10 C s 47 -2.455385 2 C s
158 -2.425041 7 C s 129 -2.355286 6 C s
86 2.165891 4 C s 183 1.968703 8 C s
439 -1.867531 23 H s 90 1.752274 4 C s
Vector 386 Occ=0.000000D+00 E= 4.024880D+00
MO Center= 4.3D-01, -2.0D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.394002 4 C s 183 -14.436434 8 C s
222 8.026078 10 C s 261 -7.987909 12 C s
125 -6.772317 6 C s 154 6.769971 7 C s
185 5.476521 8 C py 89 5.163819 4 C pz
129 5.060666 6 C s 158 -5.023246 7 C s
Vector 387 Occ=0.000000D+00 E= 4.046377D+00
MO Center= 1.3D+00, -2.5D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.910580 4 C s 183 6.363750 8 C s
222 -3.302817 10 C s 261 -3.150333 12 C s
265 2.482114 12 C s 226 2.454789 10 C s
68 2.281332 3 H s 47 -2.264834 2 C s
329 2.270902 15 C s 52 -2.257751 2 C px
Vector 388 Occ=0.000000D+00 E= 4.046804D+00
MO Center= 6.4D-01, -3.6D-01, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -13.127092 8 C s 86 12.794561 4 C s
185 6.382653 8 C py 89 5.891638 4 C pz
179 5.310477 8 C s 82 -5.198634 4 C s
154 4.670406 7 C s 358 4.652478 16 C s
125 -4.616781 6 C s 300 -4.573020 14 C s
Vector 389 Occ=0.000000D+00 E= 4.057316D+00
MO Center= 8.5D-01, -2.8D-01, 3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.157947 4 C s 183 12.104788 8 C s
82 -5.054577 4 C s 179 -5.035549 8 C s
22 -4.640661 1 Cl s 52 -4.447459 2 C px
185 -4.339314 8 C py 89 4.116154 4 C pz
333 3.898810 15 C s 47 -3.620337 2 C s
Vector 390 Occ=0.000000D+00 E= 4.070242D+00
MO Center= 8.5D-01, -1.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.231455 4 C s 183 10.219859 8 C s
333 4.158443 15 C s 185 -3.626691 8 C py
47 -3.597423 2 C s 300 -3.483194 14 C s
358 -3.480712 16 C s 89 3.441727 4 C pz
82 -3.338304 4 C s 179 -3.334012 8 C s
Vector 391 Occ=0.000000D+00 E= 4.096417D+00
MO Center= 1.2D+00, -4.3D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.865905 4 C s 183 -10.802700 8 C s
222 7.564891 10 C s 261 -7.586121 12 C s
129 4.378001 6 C s 158 -4.365199 7 C s
185 4.124872 8 C py 89 3.765478 4 C pz
88 3.527337 4 C py 90 3.423925 4 C s
Vector 392 Occ=0.000000D+00 E= 4.101502D+00
MO Center= 1.1D+00, -3.1D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.627949 15 C s 51 3.997554 2 C s
183 -3.650410 8 C s 86 -3.512115 4 C s
22 -3.391294 1 Cl s 52 -3.010373 2 C px
439 2.887845 23 H s 226 -2.711400 10 C s
265 -2.666816 12 C s 154 2.280780 7 C s
Vector 393 Occ=0.000000D+00 E= 4.127773D+00
MO Center= 4.1D-01, -4.0D-01, 4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -15.356314 8 C s 86 15.257065 4 C s
222 8.338482 10 C s 261 -8.341432 12 C s
304 -7.728982 14 C s 362 7.722992 16 C s
125 -7.294473 6 C s 154 7.302738 7 C s
185 5.690252 8 C py 89 5.623316 4 C pz
Vector 394 Occ=0.000000D+00 E= 4.128885D+00
MO Center= -2.6D-01, -3.3D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.087673 4 C s 183 8.953318 8 C s
47 -6.764227 2 C s 329 4.595381 15 C s
300 -3.085989 14 C s 358 -3.075728 16 C s
82 -2.912505 4 C s 179 -2.872086 8 C s
333 2.738144 15 C s 185 -2.589064 8 C py
Vector 395 Occ=0.000000D+00 E= 4.140226D+00
MO Center= 3.1D-01, -2.4D-01, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.518652 4 C s 183 -3.506716 8 C s
125 2.968153 6 C s 154 -2.966469 7 C s
304 -2.806284 14 C s 362 2.804569 16 C s
300 -2.781339 14 C s 358 2.773914 16 C s
222 2.619255 10 C s 261 -2.626089 12 C s
Vector 396 Occ=0.000000D+00 E= 4.146565D+00
MO Center= 8.0D-01, 5.7D-02, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.503233 2 C s 329 -4.655250 15 C s
86 -4.475663 4 C s 183 -4.496526 8 C s
300 3.921348 14 C s 358 3.938231 16 C s
332 1.453995 15 C pz 261 -1.416674 12 C s
222 -1.402291 10 C s 129 -1.353661 6 C s
Vector 397 Occ=0.000000D+00 E= 4.161964D+00
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.072749 4 C s 183 3.065490 8 C s
107 2.311245 5 H s 204 2.309612 9 H s
82 -1.926254 4 C s 179 -1.922374 8 C s
200 -1.649659 8 C dyy 105 -1.578999 4 C dzz
329 -1.459730 15 C s 222 -1.404746 10 C s
Vector 398 Occ=0.000000D+00 E= 4.167642D+00
MO Center= 1.3D+00, -2.6D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.913242 10 C s 261 -8.898964 12 C s
304 -3.445194 14 C s 362 3.448470 16 C s
358 -3.301597 16 C s 300 3.284835 14 C s
183 -3.106562 8 C s 86 3.087853 4 C s
264 -2.748858 12 C pz 224 -2.676678 10 C py
Vector 399 Occ=0.000000D+00 E= 4.173983D+00
MO Center= 9.4D-01, -1.1D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.761129 4 C s 183 -2.749298 8 C s
185 2.283497 8 C py 89 2.244740 4 C pz
129 2.117755 6 C s 158 -2.121671 7 C s
226 -2.002607 10 C s 265 2.001984 12 C s
130 -1.875161 6 C px 159 1.848360 7 C px
Vector 400 Occ=0.000000D+00 E= 4.185140D+00
MO Center= 7.6D-01, -7.4D-02, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.212506 10 C s 261 -12.215615 12 C s
304 -6.355542 14 C s 362 6.354435 16 C s
86 6.073848 4 C s 183 -6.074441 8 C s
224 -4.253781 10 C py 264 -4.264448 12 C pz
218 -3.073053 10 C s 257 3.077585 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198843D+00
MO Center= 9.2D-01, -1.2D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.734838 8 C s 86 8.478318 4 C s
154 6.603273 7 C s 125 -6.527291 6 C s
185 4.015967 8 C py 89 3.896571 4 C pz
179 3.636818 8 C s 82 -3.547628 4 C s
300 -3.431724 14 C s 358 3.325062 16 C s
Vector 402 Occ=0.000000D+00 E= 4.199127D+00
MO Center= 7.2D-01, -2.5D-01, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.687347 2 C s 226 -5.952345 10 C s
265 -5.934986 12 C s 47 4.539253 2 C s
86 -3.871243 4 C s 52 3.626944 2 C px
329 3.505708 15 C s 183 -3.251927 8 C s
48 3.142157 2 C px 22 2.744357 1 Cl s
Vector 403 Occ=0.000000D+00 E= 4.201795D+00
MO Center= 3.7D-01, -1.1D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.994714 15 C s 358 -2.935500 16 C s
222 2.909033 10 C s 261 2.890692 12 C s
300 -2.890205 14 C s 155 -2.074721 7 C px
86 -2.056210 4 C s 126 -2.060474 6 C px
154 -1.942406 7 C s 183 -1.949232 8 C s
Vector 404 Occ=0.000000D+00 E= 4.228218D+00
MO Center= 1.5D-02, -2.8D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -4.087374 10 C s 265 -4.091005 12 C s
51 3.781148 2 C s 333 3.223467 15 C s
47 -2.543946 2 C s 222 -2.083822 10 C s
261 -2.074397 12 C s 329 -1.902040 15 C s
218 1.708384 10 C s 257 1.704886 12 C s
Vector 405 Occ=0.000000D+00 E= 4.234636D+00
MO Center= 1.2D+00, -3.0D-01, 3.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -10.356339 8 C s 86 10.278405 4 C s
125 -6.692066 6 C s 154 6.665465 7 C s
222 5.128344 10 C s 185 5.085350 8 C py
304 -5.091131 14 C s 362 5.096968 16 C s
261 -5.063323 12 C s 89 4.843633 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.239520D+00
MO Center= 4.6D-01, -1.1D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.161375 2 C s 86 -6.548469 4 C s
183 -6.442552 8 C s 261 4.472358 12 C s
222 4.415960 10 C s 88 -2.443106 4 C py
186 2.236452 8 C pz 158 2.105572 7 C s
129 2.084055 6 C s 82 1.970370 4 C s
Vector 407 Occ=0.000000D+00 E= 4.275974D+00
MO Center= 9.7D-01, 3.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.559818 14 C s 358 5.581820 16 C s
222 -4.122830 10 C s 261 -4.103162 12 C s
47 -3.398647 2 C s 301 -3.085822 14 C px
359 -3.079899 16 C px 329 -2.976390 15 C s
225 -2.484108 10 C pz 263 2.359254 12 C py
Vector 408 Occ=0.000000D+00 E= 4.279787D+00
MO Center= 6.4D-01, -6.8D-01, 8.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.205519 4 C s 183 -6.105776 8 C s
222 -4.948138 10 C s 261 4.899453 12 C s
125 -4.796365 6 C s 154 4.812510 7 C s
130 2.804665 6 C px 159 -2.806914 7 C px
82 -2.540811 4 C s 179 2.500058 8 C s
Vector 409 Occ=0.000000D+00 E= 4.281088D+00
MO Center= 4.1D-01, 4.3D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.005516 2 C s 125 -4.093636 6 C s
154 -4.048956 7 C s 329 4.044680 15 C s
300 -3.700361 14 C s 358 -3.687099 16 C s
51 3.664404 2 C s 43 -2.407954 2 C s
48 2.306340 2 C px 89 1.780952 4 C pz
Vector 410 Occ=0.000000D+00 E= 4.289757D+00
MO Center= 8.6D-01, -5.5D-01, 6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.245385 4 C s 183 15.235480 8 C s
329 -13.306453 15 C s 222 -10.487596 10 C s
261 -10.504648 12 C s 47 -8.625173 2 C s
300 8.412109 14 C s 358 8.420050 16 C s
185 -5.165376 8 C py 82 -5.123816 4 C s
Vector 411 Occ=0.000000D+00 E= 4.295925D+00
MO Center= 8.7D-02, -9.4D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -11.593398 8 C s 86 11.517236 4 C s
261 6.974330 12 C s 222 -6.911945 10 C s
300 -6.770492 14 C s 358 6.717791 16 C s
88 4.657836 4 C py 179 4.383313 8 C s
82 -4.359750 4 C s 186 4.174447 8 C pz
Vector 412 Occ=0.000000D+00 E= 4.321622D+00
MO Center= 6.3D-01, -1.4D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.005894 6 C s 154 -5.009522 7 C s
300 -4.228390 14 C s 358 4.236828 16 C s
155 -2.852223 7 C px 126 2.758124 6 C px
222 -2.209022 10 C s 261 2.202811 12 C s
121 -1.908037 6 C s 150 1.907448 7 C s
Vector 413 Occ=0.000000D+00 E= 4.326785D+00
MO Center= 6.3D-01, -1.1D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.432305 2 C s 329 4.342695 15 C s
300 -2.722751 14 C s 358 -2.720538 16 C s
264 2.278555 12 C pz 224 -2.266790 10 C py
88 -2.007905 4 C py 243 1.982334 11 H s
87 1.950629 4 C px 282 1.951306 13 H s
Vector 414 Occ=0.000000D+00 E= 4.328320D+00
MO Center= 2.7D-01, -4.5D-03, 5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.222194 6 C s 154 -9.236747 7 C s
222 6.729042 10 C s 261 -6.709195 12 C s
86 -3.864634 4 C s 183 3.845154 8 C s
263 -3.092258 12 C py 89 -3.039362 4 C pz
225 -3.001885 10 C pz 155 -2.788762 7 C px
Vector 415 Occ=0.000000D+00 E= 4.354992D+00
MO Center= -2.5D-01, -3.5D-01, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.363359 6 C s 154 -9.354398 7 C s
300 -3.998229 14 C s 358 4.011025 16 C s
127 2.588210 6 C py 157 2.375306 7 C pz
225 1.940685 10 C pz 263 1.780083 12 C py
296 1.767685 14 C s 304 1.766432 14 C s
Vector 416 Occ=0.000000D+00 E= 4.379813D+00
MO Center= 8.9D-01, -1.9D-01, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.567720 4 C s 183 -13.594829 8 C s
300 -7.005211 14 C s 358 7.011175 16 C s
125 -6.813908 6 C s 154 6.815285 7 C s
304 -5.668534 14 C s 362 5.662865 16 C s
82 -4.446466 4 C s 179 4.453323 8 C s
Vector 417 Occ=0.000000D+00 E= 4.386721D+00
MO Center= 9.4D-01, -2.0D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.110410 4 C s 183 12.060756 8 C s
222 -8.672820 10 C s 261 -8.675906 12 C s
329 6.495999 15 C s 47 -5.839051 2 C s
333 4.439313 15 C s 218 3.534260 10 C s
257 3.529935 12 C s 82 -2.848407 4 C s
Vector 418 Occ=0.000000D+00 E= 4.390614D+00
MO Center= 8.0D-01, -3.9D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 11.400558 10 C s 261 11.411431 12 C s
47 -5.163260 2 C s 86 -4.791245 4 C s
183 -4.762927 8 C s 218 -4.730864 10 C s
257 -4.730612 12 C s 264 4.609111 12 C pz
224 -4.497004 10 C py 51 -3.714629 2 C s
Vector 419 Occ=0.000000D+00 E= 4.428391D+00
MO Center= 2.6D-01, 2.6D-02, -1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.214492 4 C s 183 15.228193 8 C s
47 -9.537656 2 C s 329 8.017279 15 C s
222 -6.834415 10 C s 261 -6.858671 12 C s
125 -4.485452 6 C s 154 -4.500051 7 C s
300 -4.382157 14 C s 358 -4.386148 16 C s
Vector 420 Occ=0.000000D+00 E= 4.437553D+00
MO Center= 1.0D+00, 5.0D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.751529 10 C s 261 -8.766931 12 C s
125 7.390861 6 C s 154 -7.383873 7 C s
86 -7.212715 4 C s 183 7.190887 8 C s
223 4.443083 10 C px 262 -4.347353 12 C px
300 4.092872 14 C s 264 -4.002069 12 C pz
Vector 421 Occ=0.000000D+00 E= 4.457680D+00
MO Center= 1.5D+00, -4.0D-01, 5.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.518725 15 C s 300 14.239795 14 C s
358 14.232187 16 C s 261 -7.340489 12 C s
222 -7.272329 10 C s 47 -5.178388 2 C s
330 4.089943 15 C px 301 -3.403694 14 C px
360 -3.403843 16 C py 86 3.290766 4 C s
Vector 422 Occ=0.000000D+00 E= 4.464430D+00
MO Center= 8.0D-01, -5.2D-01, 6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -12.875962 8 C s 86 12.791828 4 C s
222 9.624637 10 C s 261 -9.491741 12 C s
125 -7.816460 6 C s 154 7.826918 7 C s
362 5.894052 16 C s 304 -5.854688 14 C s
185 3.912092 8 C py 89 3.779135 4 C pz
Vector 423 Occ=0.000000D+00 E= 4.500791D+00
MO Center= 8.5D-02, 6.3D-02, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.975904 10 C s 261 -16.997382 12 C s
125 10.838275 6 C s 154 -10.839114 7 C s
86 9.982490 4 C s 183 -9.968916 8 C s
304 -5.839605 14 C s 362 5.833372 16 C s
262 5.089884 12 C px 223 -4.849012 10 C px
Vector 424 Occ=0.000000D+00 E= 4.518982D+00
MO Center= 6.9D-01, -2.9D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.208912 6 C s 154 -10.232285 7 C s
358 -5.970997 16 C s 300 5.880582 14 C s
86 -4.830524 4 C s 183 4.782794 8 C s
304 3.465342 14 C s 362 -3.435519 16 C s
127 3.157154 6 C py 155 -3.083599 7 C px
Vector 425 Occ=0.000000D+00 E= 4.525083D+00
MO Center= 3.8D-01, 3.0D-02, -1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.973731 2 C s 154 -4.495763 7 C s
125 -4.427958 6 C s 48 3.494791 2 C px
329 -2.964128 15 C s 333 -2.781202 15 C s
183 2.415336 8 C s 86 2.395907 4 C s
43 -1.985204 2 C s 129 -1.919370 6 C s
Vector 426 Occ=0.000000D+00 E= 4.533239D+00
MO Center= 1.9D-01, -7.8D-01, 9.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.151899 2 C s 222 6.831828 10 C s
261 6.831351 12 C s 300 -6.860959 14 C s
358 -6.802103 16 C s 129 -4.480862 6 C s
158 -4.492933 7 C s 183 -4.011381 8 C s
86 -3.959445 4 C s 329 3.869150 15 C s
Vector 427 Occ=0.000000D+00 E= 4.564292D+00
MO Center= 4.9D-01, 4.1D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.950642 10 C s 261 -7.935801 12 C s
300 -5.384720 14 C s 358 5.370506 16 C s
125 5.194227 6 C s 154 -5.200134 7 C s
262 4.623552 12 C px 223 -4.536318 10 C px
185 -3.316550 8 C py 89 -3.086672 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610154D+00
MO Center= 4.4D-01, -1.4D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.917125 6 C s 154 -7.923968 7 C s
86 -4.105326 4 C s 183 4.112634 8 C s
107 3.583156 5 H s 204 -3.579758 9 H s
127 2.521673 6 C py 157 2.508867 7 C pz
104 -2.396689 4 C dyz 304 2.405052 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634366D+00
MO Center= 1.5D-02, 5.2D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.347248 4 C s 183 -6.340319 8 C s
51 -6.201377 2 C s 6 5.829155 1 Cl s
300 -4.739684 14 C s 358 -4.738663 16 C s
222 4.016675 10 C s 261 4.018030 12 C s
329 3.557690 15 C s 82 3.294951 4 C s
Vector 430 Occ=0.000000D+00 E= 4.698597D+00
MO Center= 6.8D-01, -2.2D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.391432 10 C s 261 -9.384800 12 C s
125 -7.818615 6 C s 154 7.816701 7 C s
86 5.219816 4 C s 183 -5.236699 8 C s
300 -4.982183 14 C s 358 4.977692 16 C s
264 -4.572792 12 C pz 224 -4.450011 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713979D+00
MO Center= -9.8D-02, -1.6D-02, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.224353 1 Cl s 51 -8.105404 2 C s
47 6.250345 2 C s 22 -3.756828 1 Cl s
129 3.756941 6 C s 158 3.759954 7 C s
329 -3.665903 15 C s 5 3.452201 1 Cl s
333 3.467766 15 C s 32 -3.308545 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754842D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.192514 5 H s 204 -5.155227 9 H s
104 -3.704061 4 C dyz 200 3.115937 8 C dyy
201 3.033605 8 C dyz 105 -2.772990 4 C dzz
300 2.668191 14 C s 358 -2.588777 16 C s
125 2.410375 6 C s 154 -2.398371 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756226D+00
MO Center= -6.6D-01, 3.9D-01, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.510404 1 Cl s 86 5.265902 4 C s
183 5.239119 8 C s 226 4.809051 10 C s
265 4.807341 12 C s 358 4.775410 16 C s
300 4.730354 14 C s 51 -4.664782 2 C s
5 4.395115 1 Cl s 22 -3.839196 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.847999D+00
MO Center= 1.0D-01, -3.5D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.282014 4 C s 183 9.281123 8 C s
222 -4.424541 10 C s 261 -4.420417 12 C s
82 -3.626506 4 C s 179 -3.625833 8 C s
185 -3.441457 8 C py 89 3.290568 4 C pz
129 -2.437014 6 C s 158 -2.437702 7 C s
Vector 435 Occ=0.000000D+00 E= 4.943919D+00
MO Center= 9.4D-01, -5.9D-03, 4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.099043 10 C s 261 -5.092804 12 C s
129 4.149761 6 C s 158 -4.146209 7 C s
90 4.030747 4 C s 187 -4.033234 8 C s
125 -3.967953 6 C s 154 3.965896 7 C s
226 -3.335153 10 C s 265 3.333522 12 C s
Vector 436 Occ=0.000000D+00 E= 4.959987D+00
MO Center= -1.4D-01, 9.1D-02, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.063172 6 C s 158 4.067504 7 C s
226 -2.899397 10 C s 265 -2.902144 12 C s
333 2.413682 15 C s 51 -2.374873 2 C s
125 -2.378263 6 C s 154 -2.385845 7 C s
90 -2.203190 4 C s 187 -2.199886 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035384D+00
MO Center= 5.8D-01, 4.6D-01, -5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.468608 10 C s 261 5.466568 12 C s
51 4.475772 2 C s 218 -3.059915 10 C s
257 -3.059488 12 C s 226 -2.609782 10 C s
265 -2.608328 12 C s 52 2.448872 2 C px
280 -2.128875 12 C dzz 47 -2.078897 2 C s
Vector 438 Occ=0.000000D+00 E= 5.070543D+00
MO Center= 2.3D-01, -2.2D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.031060 6 C s 154 -3.031265 7 C s
222 2.388318 10 C s 261 -2.391766 12 C s
227 -2.019130 10 C px 266 2.016959 12 C px
121 -1.368317 6 C s 150 1.368429 7 C s
142 -1.227370 6 C dyy 173 1.233486 7 C dzz
Vector 439 Occ=0.000000D+00 E= 5.128483D+00
MO Center= 1.5D+00, -6.0D-01, 7.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.545100 4 C s 183 5.546455 8 C s
47 -3.524493 2 C s 300 -3.310680 14 C s
358 -3.310011 16 C s 51 3.032349 2 C s
333 2.324712 15 C s 226 -2.281853 10 C s
265 -2.280913 12 C s 82 -2.022242 4 C s
Vector 440 Occ=0.000000D+00 E= 5.145869D+00
MO Center= 1.4D+00, -7.2D-01, 8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.690696 15 C s 300 -4.500890 14 C s
358 -4.503961 16 C s 47 4.351581 2 C s
325 -2.175950 15 C s 333 -1.994661 15 C s
222 1.837113 10 C s 261 1.841623 12 C s
296 1.661189 14 C s 354 1.662836 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168416D+00
MO Center= -2.6D-01, 4.6D-01, -5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.839940 4 C s 183 7.838579 8 C s
47 -5.000799 2 C s 222 -4.766074 10 C s
261 -4.764071 12 C s 82 -2.624118 4 C s
179 -2.623936 8 C s 218 1.940774 10 C s
257 1.939853 12 C s 200 -1.704703 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.212487D+00
MO Center= 1.1D+00, -2.6D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.982697 15 C s 300 -4.470040 14 C s
358 -4.461654 16 C s 222 4.432599 10 C s
261 4.437278 12 C s 226 -2.802914 10 C s
265 -2.804459 12 C s 51 2.593450 2 C s
218 -1.831179 10 C s 257 -1.832833 12 C s
Vector 443 Occ=0.000000D+00 E= 5.229280D+00
MO Center= 8.8D-01, 3.5D-02, -1.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.870946 10 C s 261 -7.860720 12 C s
125 5.804603 6 C s 154 -5.807251 7 C s
218 -2.555078 10 C s 257 2.551222 12 C s
358 -2.390862 16 C s 300 2.371648 14 C s
275 2.052693 12 C dxx 236 -2.028429 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.240791D+00
MO Center= 2.2D+00, -5.9D-02, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.944882 6 C s 154 -2.943868 7 C s
86 -2.263831 4 C s 183 2.269533 8 C s
300 2.136043 14 C s 358 -2.137291 16 C s
264 1.485058 12 C pz 224 1.380171 10 C py
222 -1.202987 10 C s 261 1.199665 12 C s
Vector 445 Occ=0.000000D+00 E= 5.265427D+00
MO Center= 2.1D+00, -8.6D-01, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.145446 15 C s 300 -4.286214 14 C s
358 -4.287157 16 C s 330 -2.272148 15 C px
325 -1.822254 15 C s 334 1.663724 15 C px
439 1.656024 23 H s 301 1.418388 14 C px
359 1.391434 16 C px 449 -1.357154 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301100D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.854533 6 C s 154 4.851986 7 C s
86 4.477497 4 C s 183 -4.473888 8 C s
155 2.702159 7 C px 126 -2.668314 6 C px
300 -2.393646 14 C s 358 2.377969 16 C s
379 1.917259 17 H s 399 -1.916956 19 H s
Vector 447 Occ=0.000000D+00 E= 5.405951D+00
MO Center= -5.4D-02, 2.2D-03, -4.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.720313 4 C s 183 -9.721363 8 C s
125 -6.983792 6 C s 154 6.984208 7 C s
222 6.556732 10 C s 261 -6.557553 12 C s
304 -4.784868 14 C s 362 4.784483 16 C s
82 -4.356102 4 C s 179 4.356803 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914946D+00
MO Center= 4.7D-01, -9.8D-03, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.134678 2 C s 86 -6.965367 4 C s
183 -6.968658 8 C s 154 2.920162 7 C s
125 2.899348 6 C s 358 2.812571 16 C s
300 2.797424 14 C s 43 2.589452 2 C s
329 2.485186 15 C s 296 2.371234 14 C s
Vector 449 Occ=0.000000D+00 E= 8.917534D+00
MO Center= -1.4D-01, 3.8D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.239582 2 C s 51 -5.476722 2 C s
43 4.357698 2 C s 300 -3.582724 14 C s
358 -3.522210 16 C s 226 2.928609 10 C s
265 2.912663 12 C s 66 -2.759956 2 C dzz
64 -2.737494 2 C dyy 61 -2.710929 2 C dxx
Vector 450 Occ=0.000000D+00 E= 8.917898D+00
MO Center= 8.9D-01, -4.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.055944 6 C s 154 -7.060818 7 C s
300 6.459382 14 C s 358 -6.490399 16 C s
222 3.498271 10 C s 261 -3.474627 12 C s
296 2.622062 14 C s 354 -2.631775 16 C s
121 2.015410 6 C s 150 -2.019463 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936218D+00
MO Center= 2.3D+00, -6.5D-01, 8.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.896830 15 C s 300 -5.099351 14 C s
358 -5.092601 16 C s 325 4.079666 15 C s
51 -3.160976 2 C s 343 -3.155972 15 C dxx
346 -2.816588 15 C dyy 348 -2.824300 15 C dzz
337 -2.688445 15 C dxx 340 -2.658954 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.955318D+00
MO Center= 1.0D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.747262 10 C s 261 -7.744187 12 C s
125 4.552311 6 C s 154 -4.551617 7 C s
300 -4.368107 14 C s 358 4.368252 16 C s
86 3.145459 4 C s 183 -3.149314 8 C s
296 -2.610745 14 C s 354 2.610911 16 C s
Vector 453 Occ=0.000000D+00 E= 8.959404D+00
MO Center= 3.4D-01, -9.6D-03, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.078737 4 C s 183 9.081077 8 C s
222 -4.680469 10 C s 261 -4.678180 12 C s
125 -3.666176 6 C s 154 -3.667557 7 C s
300 3.494762 14 C s 358 3.498722 16 C s
51 -3.450953 2 C s 200 -2.334991 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005986D+00
MO Center= 5.3D-01, 1.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 11.027435 10 C s 261 -11.020962 12 C s
300 4.194693 14 C s 358 -4.198722 16 C s
86 -3.748741 4 C s 183 3.738171 8 C s
241 -2.529299 10 C dzz 278 2.497722 12 C dyy
280 2.444158 12 C dzz 239 -2.419140 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014547D+00
MO Center= -1.2D-01, -5.2D-01, 5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.078945 6 C s 154 5.083466 7 C s
86 3.979403 4 C s 183 3.986161 8 C s
329 -3.669663 15 C s 51 -3.201788 2 C s
121 3.165253 6 C s 150 3.170532 7 C s
261 -3.066898 12 C s 222 -3.035397 10 C s
Vector 456 Occ=0.000000D+00 E= 9.044804D+00
MO Center= -2.3D-01, 7.1D-02, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.754597 4 C s 183 -14.749564 8 C s
222 8.944452 10 C s 261 -8.941181 12 C s
125 -7.969986 6 C s 154 7.966930 7 C s
304 -6.623265 14 C s 362 6.622970 16 C s
105 -3.072374 4 C dzz 200 3.083881 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.101568D+00
MO Center= 8.8D-01, 1.4D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.749099 10 C s 261 6.748515 12 C s
226 -5.083780 10 C s 265 -5.083150 12 C s
86 4.406412 4 C s 183 4.412646 8 C s
329 3.439184 15 C s 333 3.388453 15 C s
280 -2.327723 12 C dzz 239 -2.294092 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446650D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.283767 1 Cl s 51 -4.925381 2 C s
5 4.725604 1 Cl s 3 -3.144960 1 Cl s
26 -2.690894 1 Cl dxx 29 -2.687689 1 Cl dyy
31 -2.687186 1 Cl dzz 226 2.497195 10 C s
265 2.497000 12 C s 35 -2.333842 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623098D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.115675 4 C s 183 -4.116150 8 C s
11 2.608609 1 Cl py 8 2.591335 1 Cl py
12 2.286136 1 Cl pz 9 2.270998 1 Cl pz
222 2.060989 10 C s 261 -2.060541 12 C s
14 -1.879589 1 Cl py 185 1.762384 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642347D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.876437 2 C s 9 -2.541696 1 Cl pz
12 -2.554332 1 Cl pz 8 2.253929 1 Cl py
11 2.265107 1 Cl py 15 1.865237 1 Cl pz
14 -1.654494 1 Cl py 43 -1.526159 2 C s
226 -1.159390 10 C s 265 -1.159269 12 C s
Vector 461 Occ=0.000000D+00 E= 2.785029D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.816841 2 C s 7 -3.562926 1 Cl px
10 -3.535495 1 Cl px 13 2.879786 1 Cl px
51 -2.780703 2 C s 22 2.721326 1 Cl s
86 -2.372241 4 C s 183 -2.371746 8 C s
16 -2.359812 1 Cl px 6 -2.022567 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.555065D+01
MO Center= 2.0D+00, -3.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.794937 14 C s 358 5.794442 16 C s
329 4.252360 15 C s 226 -3.725850 10 C s
265 -3.725741 12 C s 129 3.385926 6 C s
158 3.385606 7 C s 47 3.290322 2 C s
296 3.257586 14 C s 354 3.256941 16 C s
Vector 463 Occ=0.000000D+00 E= 3.581821D+01
MO Center= 1.7D+00, -5.8D-01, 7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.219797 15 C s 300 -4.398044 14 C s
358 -4.396025 16 C s 321 -3.603085 15 C s
325 3.397006 15 C s 333 -3.297467 15 C s
343 -2.974713 15 C dxx 346 -2.901245 15 C dyy
348 -2.890095 15 C dzz 125 -2.530771 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592329D+01
MO Center= 1.4D+00, -2.3D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.759992 14 C s 358 -7.762108 16 C s
125 3.516771 6 C s 154 -3.523602 7 C s
222 -2.802156 10 C s 261 2.809418 12 C s
296 2.754223 14 C s 354 -2.754351 16 C s
292 -2.722840 14 C s 350 2.723039 16 C s
Vector 465 Occ=0.000000D+00 E= 3.602762D+01
MO Center= -7.4D-01, -2.2D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.850133 2 C s 125 5.761419 6 C s
154 5.761061 7 C s 47 -5.284332 2 C s
86 -3.655084 4 C s 183 -3.655983 8 C s
22 -3.075399 1 Cl s 43 -3.013608 2 C s
121 2.665945 6 C s 150 2.666842 7 C s
Vector 466 Occ=0.000000D+00 E= 3.613388D+01
MO Center= 2.9D-01, -4.4D-01, 5.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.546306 6 C s 154 -5.536133 7 C s
222 -5.387396 10 C s 261 5.393120 12 C s
300 -5.130637 14 C s 358 5.131533 16 C s
121 2.736486 6 C s 150 -2.732312 7 C s
86 2.512488 4 C s 183 -2.513323 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625469D+01
MO Center= -4.8D-01, 5.7D-02, -8.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.755384 2 C s 47 8.488577 2 C s
125 5.446691 6 C s 154 5.441719 7 C s
43 4.234814 2 C s 86 -3.661138 4 C s
183 -3.653963 8 C s 39 -3.368367 2 C s
226 2.970051 10 C s 265 2.971321 12 C s
Vector 468 Occ=0.000000D+00 E= 3.643845D+01
MO Center= 4.5D-01, 2.0D-02, -6.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.063107 6 C s 154 -6.061942 7 C s
222 6.013311 10 C s 261 -5.995453 12 C s
86 -3.840631 4 C s 183 3.856555 8 C s
218 3.040139 10 C s 257 -3.030821 12 C s
214 -2.579400 10 C s 253 2.571731 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652092D+01
MO Center= 1.0D+00, 2.6D-01, -2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.683449 10 C s 261 6.697401 12 C s
226 -3.925406 10 C s 265 -3.928616 12 C s
218 3.565794 10 C s 257 3.573276 12 C s
329 3.100800 15 C s 214 -2.849059 10 C s
253 -2.855387 12 C s 333 2.484003 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661423D+01
MO Center= 1.2D-01, 1.5D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.564356 4 C s 183 5.561920 8 C s
47 -5.014765 2 C s 51 -3.084593 2 C s
82 3.024329 4 C s 179 3.027326 8 C s
78 -2.506362 4 C s 175 -2.507662 8 C s
222 -2.288195 10 C s 261 -2.281976 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684941D+01
MO Center= 5.0D-02, 1.7D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.236860 4 C s 179 -4.234833 8 C s
222 3.279555 10 C s 261 -3.282313 12 C s
189 -2.835503 8 C py 78 -2.770508 4 C s
93 -2.766027 4 C pz 175 2.768543 8 C s
86 2.723256 4 C s 183 -2.717776 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214448D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768065 1 Cl s
1 -1.555373 1 Cl s 6 1.408223 1 Cl s
51 -1.132062 2 C s 5 1.056095 1 Cl s
4 0.764909 1 Cl s 26 -0.635653 1 Cl dxx
29 -0.635160 1 Cl dyy 31 -0.635062 1 Cl dzz
center of mass
--------------
x = -0.16429402 y = 0.04203256 z = -0.05485306
moments of inertia (a.u.)
------------------
990.145475442618 320.136457288864 -433.179191093514
320.136457288864 2561.631841836085 40.356331188079
-433.179191093514 40.356331188079 2520.486160975152
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972122 0.361508 0.361508 0.249107
1 0 1 0 -0.056862 0.253388 0.253388 -0.563637
1 0 0 1 0.106357 -0.278415 -0.278415 0.663186
2 2 0 0 -59.940861 -582.484259 -582.484259 1105.027657
2 1 1 0 1.389787 82.977029 82.977029 -164.564272
2 1 0 1 -1.780413 -112.336095 -112.336095 222.891776
2 0 2 0 -55.301874 -173.276077 -173.276077 291.250280
2 0 1 1 -0.006492 9.937904 9.937904 -19.882299
2 0 0 2 -55.428163 -183.806626 -183.806626 312.185090
Line search:
step= 1.00 grad=-1.1D-05 hess= 1.5D-06 energy= -849.813679 mode=downhill
new step= 3.69 predicted energy= -849.813690
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80695430 0.61267546 -0.81849046
2 C 6.0000 -1.00747208 0.67708190 -0.81525738
3 H 1.0000 -0.74583850 1.37815131 -1.60374592
4 C 6.0000 -0.31759901 -0.68110902 -0.95146632
5 H 1.0000 -0.57148390 -1.24073692 -1.85114660
6 C 6.0000 -0.71545492 -1.37207033 0.35776369
7 C 6.0000 -0.75912003 -0.20622187 1.37981079
8 C 6.0000 -0.38118616 1.01772176 0.53779780
9 H 1.0000 -0.69163004 1.97097156 0.96440547
10 C 6.0000 1.10209788 0.97581829 0.12241198
11 H 1.0000 1.34362525 1.92488332 -0.36040445
12 C 6.0000 1.14614727 -0.20141784 -0.90968563
13 H 1.0000 1.40945564 0.16378606 -1.90440161
14 C 6.0000 2.22310461 -1.17439060 -0.41062275
15 C 6.0000 2.45460547 -0.84434899 1.06782874
16 C 6.0000 2.15460737 0.65332472 1.19185226
17 H 1.0000 -0.01324783 -2.15716756 0.63527387
18 H 1.0000 -1.69481405 -1.83919689 0.25812198
19 H 1.0000 -0.08108435 -0.34940652 2.22019552
20 H 1.0000 -1.76042838 -0.08812362 1.79298121
21 H 1.0000 3.14442548 -1.00317382 -0.97247575
22 H 1.0000 1.95251571 -2.22006472 -0.56930152
23 H 1.0000 3.46793614 -1.08966101 1.39086204
24 H 1.0000 1.77782342 -1.42281044 1.69872071
25 H 1.0000 3.06084621 1.22674510 0.98276849
26 H 1.0000 1.83415985 0.93468895 2.19682146
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 767.9255298901
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2124428289 -0.6222947530 0.7312031910
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08309E-06
Largest S eigenvalue : 8.33646E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.08D-06 1.60D-06 4.06D-06 4.88D-06 8.34D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 12718.4
Time prior to 1st pass: 12718.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8136605838 -1.62D+03 6.67D-05 1.63D-04 12885.6
d= 0,ls=0.0,diis 2 -849.8136866131 -2.60D-05 6.13D-06 2.04D-06 13052.6
d= 0,ls=0.0,diis 3 -849.8136869111 -2.98D-07 2.71D-06 9.90D-07 13219.6
Total DFT energy = -849.813686911074
One electron energy = -2686.380451175014
Coulomb energy = 1156.349723225915
Exchange-Corr. energy = -87.708488852103
Nuclear repulsion energy = 767.925529890129
Numeric. integr. density = 91.999922549184
Total iterative time = 501.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017087D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028059D+01
MO Center= -1.0D+00, 6.8D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565265 2 C s 39 0.454929 2 C s
51 -0.051222 2 C s 47 0.048965 2 C s
43 0.029174 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.5D-01, 2.2D-01, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -0.410813 8 C s 77 0.387750 4 C s
175 -0.330460 8 C s 78 0.311904 4 C s
222 -0.046434 10 C s 261 0.044918 12 C s
154 -0.040091 7 C s 125 0.039609 6 C s
179 -0.036751 8 C s 183 0.036667 8 C s
Vector 4 Occ=2.000000D+00 E=-1.023317D+01
MO Center= -3.5D-01, 1.2D-01, -2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.410783 4 C s 174 0.387717 8 C s
78 0.330500 4 C s 175 0.311947 8 C s
82 0.034230 4 C s 179 0.032162 8 C s
51 -0.031293 2 C s 261 0.027525 12 C s
Vector 5 Occ=2.000000D+00 E=-1.022997D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.400085 10 C s 252 0.398727 12 C s
214 0.321866 10 C s 253 0.320773 12 C s
218 0.026344 10 C s 257 0.026248 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022976D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.398766 10 C s 252 -0.400125 12 C s
214 0.320826 10 C s 253 -0.321919 12 C s
86 -0.052867 4 C s 183 0.052845 8 C s
218 0.027180 10 C s 257 -0.027269 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022006D+01
MO Center= 2.2D+00, -4.7D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.437401 14 C s 292 0.352154 14 C s
349 0.348452 16 C s 350 0.280566 16 C s
320 0.081405 15 C s 321 0.065567 15 C s
300 0.041324 14 C s 358 0.031707 16 C s
Vector 8 Occ=2.000000D+00 E=-1.022005D+01
MO Center= 2.2D+00, -6.1D-02, 5.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.441129 16 C s 350 0.355043 16 C s
291 -0.353142 14 C s 292 -0.284201 14 C s
358 0.047020 16 C s 300 -0.038840 14 C s
Vector 9 Occ=2.000000D+00 E=-1.021885D+01
MO Center= 2.4D+00, -8.3D-01, 1.1D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.559213 15 C s 321 0.450145 15 C s
291 -0.057908 14 C s 349 -0.058045 16 C s
329 0.056581 15 C s 292 -0.046606 14 C s
350 -0.046717 16 C s 51 -0.028434 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021765D+01
MO Center= -7.4D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.398742 6 C s 145 0.400517 7 C s
117 0.320882 6 C s 146 0.322311 7 C s
125 0.046321 6 C s 154 0.046416 7 C s
86 -0.026856 4 C s 183 -0.026761 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021743D+01
MO Center= -7.4D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.400551 6 C s 145 -0.398776 7 C s
117 0.322324 6 C s 146 -0.320896 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518388D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609601 1 Cl s 3 0.503268 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028703 1 Cl s 51 -0.025328 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254749D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230348 1 Cl px 10 0.330352 1 Cl px
13 0.054222 1 Cl px 8 0.035358 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245780D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925936 1 Cl py 9 0.811197 1 Cl pz
11 0.248552 1 Cl py 12 0.217752 1 Cl pz
14 0.039959 1 Cl py 15 0.035008 1 Cl pz
7 -0.034578 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245706D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926503 1 Cl pz 8 -0.811162 1 Cl py
12 0.248703 1 Cl pz 11 -0.217742 1 Cl py
15 0.039982 1 Cl pz 14 -0.035005 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333401D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234133 2 C s 5 0.196147 1 Cl s
82 0.182477 4 C s 179 0.182485 8 C s
218 0.147335 10 C s 257 0.147332 12 C s
121 0.114080 6 C s 150 0.114082 7 C s
4 -0.109705 1 Cl s 22 0.083122 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.620622D-01
MO Center= -1.3D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.430044 1 Cl s 4 -0.239465 1 Cl s
43 0.161355 2 C s 325 -0.159644 15 C s
6 0.157885 1 Cl s 296 -0.155513 14 C s
354 -0.155518 16 C s 22 0.140810 1 Cl s
218 -0.133359 10 C s 257 -0.133356 12 C s
Vector 18 Occ=2.000000D+00 E=-8.204498D-01
MO Center= -3.4D-01, -3.2D-02, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436314 1 Cl s 4 -0.240920 1 Cl s
325 0.170251 15 C s 6 0.158999 1 Cl s
296 0.148634 14 C s 354 0.148630 16 C s
121 -0.141648 6 C s 150 -0.141640 7 C s
3 -0.131279 1 Cl s 22 0.114707 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.741104D-01
MO Center= 5.8D-01, 2.9D-02, -8.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200932 4 C s 179 -0.200928 8 C s
218 -0.173299 10 C s 257 0.173278 12 C s
296 0.162654 14 C s 354 -0.162648 16 C s
121 0.113471 6 C s 150 -0.113434 7 C s
86 0.100251 4 C s 183 -0.100262 8 C s
Vector 20 Occ=2.000000D+00 E=-7.620850D-01
MO Center= 1.7D-01, -3.5D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231438 6 C s 150 0.231453 7 C s
325 0.165909 15 C s 218 -0.152039 10 C s
257 -0.152067 12 C s 43 -0.111207 2 C s
117 -0.085830 6 C s 146 -0.085835 7 C s
5 0.081196 1 Cl s 296 0.070431 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073159D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246773 14 C s 354 -0.246768 16 C s
82 -0.150456 4 C s 179 0.150486 8 C s
86 -0.139541 4 C s 183 0.139559 8 C s
121 -0.138398 6 C s 150 0.138364 7 C s
292 -0.089331 14 C s 350 0.089328 16 C s
Vector 22 Occ=2.000000D+00 E=-6.917591D-01
MO Center= 3.3D-01, 4.1D-02, -3.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.271009 2 C s 5 0.255987 1 Cl s
51 0.245896 2 C s 325 -0.230734 15 C s
218 0.165454 10 C s 257 0.165478 12 C s
226 -0.143914 10 C s 265 -0.143907 12 C s
4 -0.140768 1 Cl s 6 0.111891 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.120541D-01
MO Center= 7.8D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225891 6 C s 150 -0.225887 7 C s
218 0.158746 10 C s 257 -0.158741 12 C s
296 0.100041 14 C s 354 -0.100056 16 C s
125 0.085648 6 C s 154 -0.085651 7 C s
117 -0.078676 6 C s 146 0.078675 7 C s
Vector 24 Occ=2.000000D+00 E=-5.923092D-01
MO Center= 1.4D+00, -2.2D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238906 15 C s 296 -0.195552 14 C s
354 -0.195542 16 C s 43 -0.175202 2 C s
5 0.142317 1 Cl s 51 0.106421 2 C s
449 0.096598 24 H s 6 0.087235 1 Cl s
16 -0.086444 1 Cl px 4 -0.080862 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748485D-01
MO Center= -2.6D-01, 1.7D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216713 2 C s 82 -0.188016 4 C s
179 -0.188011 8 C s 5 -0.114004 1 Cl s
68 0.102153 3 H s 86 -0.100069 4 C s
183 -0.100077 8 C s 333 -0.098289 15 C s
124 0.085596 6 C pz 67 0.083922 3 H s
Vector 26 Occ=2.000000D+00 E=-5.374971D-01
MO Center= 3.1D-02, 8.2D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121777 8 C py 107 -0.116196 5 H s
204 -0.116232 9 H s 85 0.113310 4 C pz
220 -0.100440 10 C py 260 0.100902 12 C pz
153 -0.092063 7 C pz 123 0.091371 6 C py
46 0.085605 2 C pz 177 -0.085866 8 C py
Vector 27 Occ=2.000000D+00 E=-5.336877D-01
MO Center= 4.9D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.181908 10 C s 257 -0.181899 12 C s
86 0.143396 4 C s 183 -0.143417 8 C s
222 0.141814 10 C s 261 -0.141781 12 C s
82 0.113876 4 C s 179 -0.113851 8 C s
121 -0.105696 6 C s 150 0.105708 7 C s
Vector 28 Occ=2.000000D+00 E=-5.174213D-01
MO Center= 7.0D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.136989 2 C s 326 -0.098508 15 C px
68 0.096163 3 H s 122 0.092997 6 C px
151 0.092754 7 C px 226 -0.082227 10 C s
265 -0.082221 12 C s 333 0.080508 15 C s
439 -0.080676 23 H s 355 -0.076717 16 C px
Vector 29 Occ=2.000000D+00 E=-4.924206D-01
MO Center= 9.3D-01, -6.7D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.129989 1 Cl px 22 0.118801 1 Cl s
52 0.115490 2 C px 129 0.113007 6 C s
158 0.113049 7 C s 298 0.103437 14 C py
6 -0.098514 1 Cl s 357 -0.097309 16 C pz
44 -0.091615 2 C px 5 -0.086168 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.566429D-01
MO Center= 1.0D+00, -2.9D-01, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.135980 24 H s 51 -0.129102 2 C s
16 0.125540 1 Cl px 326 -0.105008 15 C px
328 0.099560 15 C pz 22 0.095894 1 Cl s
355 -0.092499 16 C px 448 0.092454 24 H s
327 -0.091218 15 C py 297 -0.088179 14 C px
Vector 31 Occ=2.000000D+00 E=-4.479367D-01
MO Center= 1.0D+00, -6.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.117261 10 C s 261 -0.117253 12 C s
419 0.109428 21 H s 459 -0.109441 25 H s
297 0.099186 14 C px 355 -0.099386 16 C px
86 0.097145 4 C s 183 -0.097160 8 C s
180 0.092833 8 C px 83 -0.092305 4 C px
Vector 32 Occ=2.000000D+00 E=-4.346688D-01
MO Center= -6.3D-01, -2.5D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.213868 1 Cl px 51 -0.150530 2 C s
151 0.146576 7 C px 122 0.145530 6 C px
44 -0.138981 2 C px 7 -0.136629 1 Cl px
22 0.135513 1 Cl s 6 -0.112445 1 Cl s
155 0.108679 7 C px 389 -0.108607 18 H s
Vector 33 Occ=2.000000D+00 E=-3.947869D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.186474 1 Cl px 326 0.164544 15 C px
52 0.144647 2 C px 439 0.142751 23 H s
22 0.139773 1 Cl s 330 0.127962 15 C px
7 -0.119219 1 Cl px 322 0.112889 15 C px
44 -0.108980 2 C px 438 0.102747 23 H s
Vector 34 Occ=2.000000D+00 E=-3.878938D-01
MO Center= 5.4D-01, -1.0D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.128676 10 C s 261 -0.128569 12 C s
182 0.121076 8 C pz 125 -0.116346 6 C s
154 0.116587 7 C s 84 0.112236 4 C py
86 0.111248 4 C s 183 -0.110928 8 C s
357 -0.106923 16 C pz 298 -0.097969 14 C py
Vector 35 Occ=2.000000D+00 E=-3.869118D-01
MO Center= -7.4D-01, -4.7D-02, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174203 7 C pz 123 0.173124 6 C py
16 -0.148971 1 Cl px 127 0.136294 6 C py
157 -0.135677 7 C pz 50 -0.129166 2 C pz
46 -0.123015 2 C pz 49 0.115706 2 C py
149 -0.115035 7 C pz 119 0.114341 6 C py
Vector 36 Occ=2.000000D+00 E=-3.782786D-01
MO Center= -3.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.281648 4 C s 183 -0.281650 8 C s
185 0.200355 8 C py 89 0.185415 4 C pz
181 0.158678 8 C py 85 0.144581 4 C pz
222 0.135824 10 C s 261 -0.135817 12 C s
304 -0.133899 14 C s 362 0.133911 16 C s
Vector 37 Occ=2.000000D+00 E=-3.684458D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156118 16 C px 297 0.154573 14 C px
86 0.126631 4 C s 183 -0.126667 8 C s
222 0.119092 10 C s 261 -0.119056 12 C s
125 -0.106510 6 C s 154 0.106449 7 C s
122 0.103368 6 C px 151 -0.103460 7 C px
Vector 38 Occ=2.000000D+00 E=-3.600501D-01
MO Center= -2.3D-01, -2.8D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199455 7 C py 124 0.187456 6 C pz
16 0.129953 1 Cl px 148 -0.128490 7 C py
120 0.120377 6 C pz 156 -0.119034 7 C py
128 0.109550 6 C pz 123 0.098921 6 C py
85 -0.096439 4 C pz 181 0.092810 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535460D-01
MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.185695 16 C py 327 -0.176516 15 C py
299 0.172515 14 C pz 328 -0.154713 15 C pz
360 0.127146 16 C py 352 0.121730 16 C py
86 -0.117468 4 C s 183 0.117463 8 C s
303 0.114840 14 C pz 298 0.114265 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433257D-01
MO Center= 1.4D+00, -1.6D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147582 10 C pz 259 -0.141607 12 C py
299 -0.130676 14 C pz 328 0.122248 15 C pz
356 0.114883 16 C py 357 -0.112596 16 C pz
225 0.111148 10 C pz 263 -0.105925 12 C py
327 -0.105336 15 C py 16 -0.098454 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.398090D-01
MO Center= -3.7D-01, -2.7D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.172847 1 Cl py 18 0.151478 1 Cl pz
379 -0.136333 17 H s 399 0.136343 19 H s
86 0.134768 4 C s 183 -0.134659 8 C s
122 -0.107936 6 C px 151 0.107827 7 C px
20 0.106388 1 Cl py 8 -0.105117 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289988D-01
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154975 24 H s 51 0.151086 2 C s
419 -0.131415 21 H s 459 -0.131408 25 H s
326 0.121971 15 C px 297 -0.109819 14 C px
16 -0.108467 1 Cl px 355 -0.107925 16 C px
439 0.108069 23 H s 18 0.102560 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.198939D-01
MO Center= 6.4D-01, -3.4D-02, 6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141094 10 C py 260 -0.128897 12 C pz
259 -0.126370 12 C py 224 0.112685 10 C py
107 -0.111202 5 H s 204 -0.111180 9 H s
221 0.105630 10 C pz 180 0.104566 8 C px
264 -0.104421 12 C pz 83 0.101179 4 C px
Vector 44 Occ=2.000000D+00 E=-3.057729D-01
MO Center= 6.4D-02, 6.0D-02, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.138230 11 H s 282 -0.138215 13 H s
17 0.109864 1 Cl py 182 0.107639 8 C pz
84 0.101209 4 C py 389 0.099765 18 H s
409 -0.099745 20 H s 18 0.096073 1 Cl pz
180 -0.094625 8 C px 83 0.093515 4 C px
Vector 45 Occ=2.000000D+00 E=-3.011186D-01
MO Center= -2.2D+00, 5.5D-01, -7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381501 1 Cl pz 17 -0.333533 1 Cl py
22 0.309844 1 Cl s 47 0.277736 2 C s
52 0.270889 2 C px 21 0.265485 1 Cl pz
9 -0.232593 1 Cl pz 20 -0.232196 1 Cl py
8 0.203266 1 Cl py 15 0.173685 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.902107D-01
MO Center= -1.5D+00, 4.0D-01, -5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.327966 1 Cl py 18 0.287433 1 Cl pz
20 0.228868 1 Cl py 21 0.200582 1 Cl pz
8 -0.197170 1 Cl py 9 -0.172801 1 Cl pz
14 0.146821 1 Cl py 83 -0.131267 4 C px
15 0.128674 1 Cl pz 180 0.128101 8 C px
Vector 47 Occ=0.000000D+00 E=-7.313616D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.781247 15 C s 129 1.721505 6 C s
158 1.721319 7 C s 245 -1.162243 11 H s
284 -1.162156 13 H s 304 1.003147 14 C s
362 1.002948 16 C s 70 -0.919543 3 H s
109 -0.818704 5 H s 206 -0.818772 9 H s
Vector 48 Occ=0.000000D+00 E= 9.658773D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.180632 6 C s 158 3.180897 7 C s
333 3.095574 15 C s 226 -2.398095 10 C s
265 -2.398504 12 C s 70 1.508036 3 H s
441 -1.350494 23 H s 51 -1.255337 2 C s
90 -1.252736 4 C s 187 -1.252393 8 C s
Vector 49 Occ=0.000000D+00 E= 1.348981D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.259376 23 H s 109 -1.484612 5 H s
206 -1.485494 9 H s 391 -1.483772 18 H s
411 -1.483904 20 H s 334 -1.441314 15 C px
70 -1.355030 3 H s 421 1.282542 21 H s
461 1.282478 25 H s 22 1.274256 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.485185D-02
MO Center= 1.1D+00, -1.4D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.581767 14 C s 362 -2.582098 16 C s
189 -2.382712 8 C py 109 -2.306573 5 H s
206 2.305887 9 H s 93 -2.251161 4 C pz
431 -1.890844 22 H s 471 1.890754 26 H s
227 -1.698308 10 C px 90 1.659720 4 C s
Vector 51 Occ=0.000000D+00 E= 2.554564D-02
MO Center= -1.7D+00, -4.7D-02, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.325569 1 Cl s 51 -3.762673 2 C s
52 2.758338 2 C px 333 -2.298710 15 C s
391 -1.740958 18 H s 411 -1.741236 20 H s
23 1.599872 1 Cl px 90 -1.451690 4 C s
187 -1.452041 8 C s 421 -1.193818 21 H s
Vector 52 Occ=0.000000D+00 E= 3.235302D-02
MO Center= 4.2D-01, 2.1D-01, -2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.715486 3 H s 109 -2.256590 5 H s
206 -2.259186 9 H s 54 2.194452 2 C pz
451 2.041336 24 H s 189 2.018550 8 C py
53 -1.969209 2 C py 93 -1.949286 4 C pz
22 -1.810238 1 Cl s 51 1.762283 2 C s
Vector 53 Occ=0.000000D+00 E= 3.295411D-02
MO Center= 7.2D-01, 8.8D-02, -6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.217581 11 H s 284 -3.217888 13 H s
268 -2.587027 12 C pz 228 -2.450059 10 C py
391 1.956444 18 H s 411 -1.955976 20 H s
109 -1.894014 5 H s 206 1.891614 9 H s
92 -1.865941 4 C py 431 1.760377 22 H s
Vector 54 Occ=0.000000D+00 E= 3.775179D-02
MO Center= 9.7D-01, -1.9D-02, 6.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.821876 1 Cl s 52 5.235182 2 C px
441 -4.256423 23 H s 334 3.974431 15 C px
70 -2.844932 3 H s 333 -2.858701 15 C s
245 2.559552 11 H s 268 2.553982 12 C pz
284 2.558662 13 H s 109 -2.504237 5 H s
Vector 55 Occ=0.000000D+00 E= 3.869107D-02
MO Center= 7.9D-01, -6.1D-02, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.312347 5 H s 206 -3.311468 9 H s
421 -2.869998 21 H s 461 2.870900 25 H s
304 2.711755 14 C s 362 -2.712473 16 C s
189 2.678427 8 C py 391 2.574445 18 H s
411 -2.574136 20 H s 93 2.549759 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.230695D-02
MO Center= -7.6D-01, -2.4D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.296472 1 Cl s 52 3.655642 2 C px
441 1.950435 23 H s 391 1.882806 18 H s
411 1.883424 20 H s 23 1.493935 1 Cl px
431 -1.455300 22 H s 471 -1.454866 26 H s
266 1.213199 12 C px 227 1.192713 10 C px
Vector 57 Occ=0.000000D+00 E= 6.440008D-02
MO Center= 1.8D+00, 3.5D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.443592 3 H s 441 -4.431113 23 H s
421 4.362911 21 H s 461 4.360099 25 H s
245 -4.213718 11 H s 284 -4.215275 13 H s
334 3.352966 15 C px 51 -3.215279 2 C s
305 -2.935671 14 C px 363 -2.923343 16 C px
Vector 58 Occ=0.000000D+00 E= 6.658518D-02
MO Center= 1.4D-01, -4.8D-01, 5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.524180 18 H s 411 -5.524927 20 H s
159 -3.658896 7 C px 130 3.619225 6 C px
431 -3.506617 22 H s 471 3.506215 26 H s
421 3.211255 21 H s 461 -3.213422 25 H s
109 -3.163847 5 H s 206 3.166976 9 H s
Vector 59 Occ=0.000000D+00 E= 6.994185D-02
MO Center= 3.7D-01, -3.7D-01, 4.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.541670 24 H s 333 -4.569540 15 C s
70 -4.441456 3 H s 52 4.350439 2 C px
431 -4.339909 22 H s 471 -4.340811 26 H s
109 3.919238 5 H s 206 3.917456 9 H s
22 3.829461 1 Cl s 334 3.772684 15 C px
Vector 60 Occ=0.000000D+00 E= 7.146231D-02
MO Center= 8.3D-01, -5.5D-03, 4.2D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.515545 11 H s 284 -7.514774 13 H s
268 -6.845716 12 C pz 228 -6.567811 10 C py
381 -6.048514 17 H s 401 6.048618 19 H s
189 5.276799 8 C py 93 5.199874 4 C pz
109 4.481908 5 H s 206 -4.481017 9 H s
Vector 61 Occ=0.000000D+00 E= 8.124409D-02
MO Center= -1.7D-01, -6.9D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.259834 2 C s 451 -6.196480 24 H s
129 -6.047408 6 C s 158 -6.047888 7 C s
333 5.182693 15 C s 441 4.431920 23 H s
334 -4.068060 15 C px 381 3.936581 17 H s
401 3.939163 19 H s 226 -3.059979 10 C s
Vector 62 Occ=0.000000D+00 E= 9.031639D-02
MO Center= 1.8D+00, -2.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.527975 2 C s 226 -11.169782 10 C s
265 -11.169474 12 C s 333 9.121328 15 C s
451 -3.954538 24 H s 91 3.677314 4 C px
188 3.596181 8 C px 441 3.484863 23 H s
334 -2.803360 15 C px 54 2.497638 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.296881D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.018464 17 H s 401 -5.017555 19 H s
431 -3.133654 22 H s 471 3.134611 26 H s
130 -2.917156 6 C px 159 2.875107 7 C px
188 -2.457459 8 C px 391 -2.426175 18 H s
411 2.425651 20 H s 91 2.405228 4 C px
Vector 64 Occ=0.000000D+00 E= 9.468570D-02
MO Center= 8.7D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.376946 2 C s 129 -7.460707 6 C s
158 -7.459253 7 C s 70 5.163382 3 H s
54 5.080482 2 C pz 22 -4.666960 1 Cl s
53 -4.541206 2 C py 90 3.305890 4 C s
187 3.307788 8 C s 109 3.286712 5 H s
Vector 65 Occ=0.000000D+00 E= 1.043858D-01
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.009324 18 H s 411 -9.008954 20 H s
381 -8.636427 17 H s 401 8.595616 19 H s
159 -8.130963 7 C px 130 8.072301 6 C px
431 7.368952 22 H s 471 -7.389241 26 H s
421 -6.649734 21 H s 461 6.655131 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046101D-01
MO Center= 7.2D-02, -8.3D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.025638 10 C s 265 -15.020556 12 C s
51 14.387117 2 C s 333 13.486992 15 C s
91 5.930831 4 C px 188 5.750661 8 C px
401 -5.403453 19 H s 451 5.365148 24 H s
381 -5.333588 17 H s 129 5.188257 6 C s
Vector 67 Occ=0.000000D+00 E= 1.089050D-01
MO Center= -9.5D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.319055 15 C s 22 -9.545212 1 Cl s
51 8.663375 2 C s 52 -6.590930 2 C px
441 5.466964 23 H s 381 4.757943 17 H s
401 4.753308 19 H s 334 -4.518121 15 C px
129 -4.242125 6 C s 158 -4.244741 7 C s
Vector 68 Occ=0.000000D+00 E= 1.162749D-01
MO Center= 1.5D-01, 7.3D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.617059 4 C py 304 6.176563 14 C s
362 -6.163351 16 C s 190 6.121813 8 C pz
228 5.686795 10 C py 268 5.666106 12 C pz
284 5.320924 13 H s 245 -5.290536 11 H s
109 5.236644 5 H s 206 -5.253386 9 H s
Vector 69 Occ=0.000000D+00 E= 1.165752D-01
MO Center= 8.4D-01, 2.8D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.121475 15 C s 51 -5.245907 2 C s
90 -4.389769 4 C s 187 -4.355139 8 C s
226 -4.303785 10 C s 265 -4.323633 12 C s
245 4.204857 11 H s 284 4.161483 13 H s
93 -3.510602 4 C pz 266 -3.483851 12 C px
Vector 70 Occ=0.000000D+00 E= 1.181516D-01
MO Center= -1.5D-01, -5.0D-01, 5.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.785133 2 C s 226 -7.545379 10 C s
265 -7.548000 12 C s 333 5.816911 15 C s
441 -4.936649 23 H s 391 4.839204 18 H s
411 4.835512 20 H s 22 -4.505238 1 Cl s
109 4.246241 5 H s 206 4.252767 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254090D-01
MO Center= 7.9D-01, -1.7D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.044091 8 C py 93 4.964624 4 C pz
227 4.751163 10 C px 266 -4.498211 12 C px
304 -4.145171 14 C s 362 4.146035 16 C s
109 3.836610 5 H s 206 -3.837297 9 H s
335 -3.748064 15 C py 228 -3.624341 10 C py
Vector 72 Occ=0.000000D+00 E= 1.259068D-01
MO Center= 3.1D-01, -6.7D-01, 7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -5.935897 12 C py 304 -5.933579 14 C s
362 5.936725 16 C s 93 5.896045 4 C pz
189 5.782813 8 C py 229 -5.524582 10 C pz
53 -4.841959 2 C py 90 -4.607279 4 C s
187 4.610060 8 C s 54 -4.246556 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.264155D-01
MO Center= 1.9D-01, -7.9D-01, 9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.662856 24 H s 22 7.134063 1 Cl s
52 7.032236 2 C px 226 -4.760337 10 C s
265 -4.764700 12 C s 334 4.749031 15 C px
70 4.399090 3 H s 441 -3.915017 23 H s
129 3.751475 6 C s 158 3.758532 7 C s
Vector 74 Occ=0.000000D+00 E= 1.298967D-01
MO Center= 1.0D+00, 5.1D-01, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.624812 2 C s 129 -10.205388 6 C s
158 -10.205149 7 C s 93 6.660670 4 C pz
189 -6.251078 8 C py 268 -5.506564 12 C pz
228 5.335521 10 C py 245 -4.446660 11 H s
284 -4.451110 13 H s 190 3.980483 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.321663D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.325771 10 C pz 245 7.011882 11 H s
284 -7.010822 13 H s 267 6.848749 12 C py
268 -4.139584 12 C pz 228 -3.215854 10 C py
381 3.184779 17 H s 401 -3.182788 19 H s
307 -3.114347 14 C pz 364 -2.986861 16 C py
Vector 76 Occ=0.000000D+00 E= 1.390434D-01
MO Center= 3.7D-01, -4.0D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.460993 15 C s 381 -4.437592 17 H s
401 -4.439042 19 H s 129 -3.338412 6 C s
158 -3.339737 7 C s 190 3.047857 8 C pz
70 3.009535 3 H s 92 -3.024268 4 C py
304 2.886163 14 C s 362 2.884319 16 C s
Vector 77 Occ=0.000000D+00 E= 1.412538D-01
MO Center= 8.1D-01, -3.0D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.626272 6 C s 158 8.629275 7 C s
51 -7.419533 2 C s 22 6.893929 1 Cl s
52 6.371881 2 C px 333 -5.977480 15 C s
451 -5.424637 24 H s 266 5.323211 12 C px
227 5.235537 10 C px 70 -4.051249 3 H s
Vector 78 Occ=0.000000D+00 E= 1.424544D-01
MO Center= -4.9D-01, 3.1D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.216807 8 C py 93 6.058790 4 C pz
109 5.014615 5 H s 206 -5.018191 9 H s
188 -3.804820 8 C px 53 -3.678675 2 C py
90 -3.652077 4 C s 187 3.659257 8 C s
91 3.465905 4 C px 54 -3.220141 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438939D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.152895 15 C s 226 -6.107992 10 C s
265 -6.110359 12 C s 334 -5.487639 15 C px
90 -5.155301 4 C s 187 -5.151563 8 C s
451 -5.112728 24 H s 441 4.821638 23 H s
129 4.336827 6 C s 158 4.337698 7 C s
Vector 80 Occ=0.000000D+00 E= 1.491554D-01
MO Center= 9.6D-01, 5.8D-02, -2.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.106104 4 C pz 189 7.139243 8 C py
229 6.340047 10 C pz 267 5.886985 12 C py
109 5.110684 5 H s 206 -5.110851 9 H s
306 4.612386 14 C py 365 4.584763 16 C pz
159 -4.502471 7 C px 130 4.440382 6 C px
Vector 81 Occ=0.000000D+00 E= 1.528818D-01
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.330119 15 C px 51 8.206786 2 C s
441 8.105582 23 H s 70 7.243680 3 H s
22 -6.750456 1 Cl s 54 5.787047 2 C pz
52 -5.438596 2 C px 53 -5.277704 2 C py
268 -4.073428 12 C pz 228 4.011956 10 C py
Vector 82 Occ=0.000000D+00 E= 1.568404D-01
MO Center= -4.8D-01, 1.2D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.462140 1 Cl s 52 9.450277 2 C px
333 -6.462309 15 C s 70 -6.120309 3 H s
268 5.632726 12 C pz 228 -5.388097 10 C py
92 -5.208782 4 C py 129 -5.186247 6 C s
158 -5.188591 7 C s 245 5.190294 11 H s
Vector 83 Occ=0.000000D+00 E= 1.620847D-01
MO Center= 1.3D+00, -4.3D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.036141 14 C s 362 -13.038745 16 C s
90 8.160739 4 C s 187 -8.162166 8 C s
226 -7.099510 10 C s 265 7.095224 12 C s
129 6.882108 6 C s 158 -6.876207 7 C s
267 5.644459 12 C py 229 5.488090 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.634545D-01
MO Center= -1.4D+00, -8.0D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.638217 2 C s 54 7.329668 2 C pz
53 -6.288319 2 C py 70 5.441104 3 H s
226 -5.059002 10 C s 265 -5.060070 12 C s
381 -4.378534 17 H s 401 -4.374973 19 H s
129 -4.316146 6 C s 158 -4.315011 7 C s
Vector 85 Occ=0.000000D+00 E= 1.694354D-01
MO Center= 8.5D-01, -4.9D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.778785 15 C s 22 -8.781336 1 Cl s
451 -8.793004 24 H s 51 8.522624 2 C s
70 8.419710 3 H s 52 -7.626541 2 C px
431 6.792575 22 H s 471 6.810164 26 H s
54 6.100858 2 C pz 53 -5.642553 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695080D-01
MO Center= 1.0D+00, -5.6D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.245476 21 H s 461 -8.253861 25 H s
268 -7.674311 12 C pz 228 -7.442232 10 C py
401 7.427096 19 H s 381 -7.380405 17 H s
245 7.024554 11 H s 284 -6.984613 13 H s
391 6.605454 18 H s 411 -6.626899 20 H s
Vector 87 Occ=0.000000D+00 E= 1.751366D-01
MO Center= -4.0D-01, -5.9D-01, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.170152 6 C s 158 -7.170981 7 C s
304 6.592472 14 C s 362 -6.592770 16 C s
189 6.180286 8 C py 90 5.920283 4 C s
187 -5.917335 8 C s 391 -5.752915 18 H s
411 5.751433 20 H s 93 5.680412 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.793988D-01
MO Center= 4.4D-02, 1.0D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.050400 10 C py 268 10.020286 12 C pz
245 -7.290982 11 H s 284 7.288032 13 H s
93 -5.683518 4 C pz 189 -5.663577 8 C py
307 -5.525405 14 C pz 364 -5.156851 16 C py
391 5.078509 18 H s 411 -5.079406 20 H s
Vector 89 Occ=0.000000D+00 E= 1.823881D-01
MO Center= 1.2D+00, 1.2D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.445346 16 C px 305 9.264117 14 C px
334 -8.335865 15 C px 333 -7.596582 15 C s
421 -6.163129 21 H s 461 -6.160986 25 H s
51 5.931604 2 C s 90 5.162420 4 C s
187 5.156289 8 C s 441 4.435142 23 H s
Vector 90 Occ=0.000000D+00 E= 1.850242D-01
MO Center= 8.0D-02, -4.6D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.235143 24 H s 381 -9.350470 17 H s
401 -9.353043 19 H s 129 8.921209 6 C s
158 8.923269 7 C s 51 -8.102460 2 C s
131 -5.328353 6 C py 190 -5.232222 8 C pz
161 5.202974 7 C pz 22 5.036721 1 Cl s
Vector 91 Occ=0.000000D+00 E= 1.899991D-01
MO Center= 1.3D+00, -6.1D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.344699 2 C s 226 -10.707983 10 C s
265 -10.704240 12 C s 90 10.358632 4 C s
187 10.356334 8 C s 227 8.412359 10 C px
266 8.226978 12 C px 91 7.927123 4 C px
188 7.830089 8 C px 129 -6.369010 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938983D-01
MO Center= 1.7D-01, -9.9D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.790474 14 C s 362 -13.788850 16 C s
92 11.978821 4 C py 190 11.983073 8 C pz
53 8.947170 2 C py 90 8.160466 4 C s
187 -8.169107 8 C s 381 7.992307 17 H s
401 -7.993120 19 H s 54 7.843019 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.990337D-01
MO Center= 9.9D-01, -5.0D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.764415 14 C s 362 -16.767702 16 C s
268 13.323662 12 C pz 228 12.862923 10 C py
90 10.624237 4 C s 187 -10.629383 8 C s
245 -8.166581 11 H s 284 8.164047 13 H s
129 8.119967 6 C s 158 -8.107054 7 C s
Vector 94 Occ=0.000000D+00 E= 2.006471D-01
MO Center= 1.3D+00, -7.0D-01, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.554222 15 C s 451 -15.418719 24 H s
51 15.236469 2 C s 334 -12.956399 15 C px
129 -12.574177 6 C s 158 -12.581152 7 C s
226 -9.620530 10 C s 265 -9.615231 12 C s
441 8.619860 23 H s 266 -8.096874 12 C px
Vector 95 Occ=0.000000D+00 E= 2.040656D-01
MO Center= -1.9D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.826732 6 C px 159 -17.644651 7 C px
381 -15.687848 17 H s 401 15.652657 19 H s
91 -14.942182 4 C px 188 14.914106 8 C px
267 -14.569914 12 C py 229 -13.939350 10 C pz
391 10.278732 18 H s 411 -10.272012 20 H s
Vector 96 Occ=0.000000D+00 E= 2.098091D-01
MO Center= 2.0D+00, -2.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.379543 10 C px 266 -16.430589 12 C px
304 -16.294994 14 C s 362 16.302810 16 C s
307 -14.695911 14 C pz 335 -14.111753 15 C py
364 -13.609848 16 C py 336 -12.365032 15 C pz
365 9.339079 16 C pz 226 8.908104 10 C s
Vector 97 Occ=0.000000D+00 E= 2.108065D-01
MO Center= 5.0D-01, 2.5D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 35.406575 15 C s 226 -29.941259 10 C s
265 -29.945817 12 C s 52 -27.278322 2 C px
22 -23.687474 1 Cl s 51 19.027721 2 C s
129 17.256816 6 C s 158 17.255857 7 C s
91 14.677328 4 C px 188 14.484990 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125741D-01
MO Center= 4.8D-01, -6.5D-02, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.409357 2 C s 226 -21.377620 10 C s
265 -21.400913 12 C s 129 -20.618313 6 C s
158 -20.597971 7 C s 90 13.700599 4 C s
187 13.724500 8 C s 52 12.051575 2 C px
266 10.131341 12 C px 227 9.846636 10 C px
Vector 99 Occ=0.000000D+00 E= 2.180127D-01
MO Center= -5.6D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.914611 7 C py 132 21.331916 6 C pz
190 -16.301284 8 C pz 92 -15.110555 4 C py
266 -13.332934 12 C px 227 13.108039 10 C px
90 12.791928 4 C s 187 -12.777689 8 C s
93 11.867175 4 C pz 229 11.667108 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.270612D-01
MO Center= 6.1D-01, -7.5D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.116900 15 C s 226 -16.696505 10 C s
265 -16.704002 12 C s 90 -10.282365 4 C s
187 -10.268353 8 C s 129 8.085030 6 C s
158 8.094368 7 C s 93 -7.707194 4 C pz
189 7.672771 8 C py 307 -6.473169 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.339111D-01
MO Center= 8.0D-02, 2.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.074340 10 C s 265 13.072538 12 C s
129 -9.331313 6 C s 158 -9.326633 7 C s
52 -6.690108 2 C px 333 -6.445390 15 C s
90 5.948234 4 C s 187 5.954692 8 C s
268 -5.750185 12 C pz 190 5.685411 8 C pz
Vector 102 Occ=0.000000D+00 E= 2.394456D-01
MO Center= 3.2D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -19.002750 10 C pz 267 -18.570329 12 C py
190 18.013180 8 C pz 92 16.260765 4 C py
53 12.874084 2 C py 93 -11.610801 4 C pz
54 11.287556 2 C pz 160 -10.450199 7 C py
91 -10.248428 4 C px 188 9.977973 8 C px
Vector 103 Occ=0.000000D+00 E= 2.437041D-01
MO Center= 4.8D-01, 4.3D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 30.934462 12 C py 304 30.331654 14 C s
362 -30.334226 16 C s 229 29.003831 10 C pz
90 24.478208 4 C s 187 -24.463045 8 C s
129 19.471002 6 C s 158 -19.548250 7 C s
228 19.245117 10 C py 268 14.992279 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.460952D-01
MO Center= 2.9D-01, -2.3D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.186823 6 C s 158 25.116977 7 C s
226 -24.469700 10 C s 265 -24.421124 12 C s
333 10.662051 15 C s 93 -10.397142 4 C pz
189 9.975515 8 C py 91 9.130559 4 C px
188 8.935487 8 C px 227 8.844989 10 C px
Vector 105 Occ=0.000000D+00 E= 2.542492D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.009209 2 C px 22 15.299575 1 Cl s
129 14.678537 6 C s 158 14.683669 7 C s
226 -10.821801 10 C s 265 -10.824341 12 C s
266 10.037238 12 C px 227 9.943932 10 C px
334 7.945021 15 C px 70 7.004260 3 H s
Vector 106 Occ=0.000000D+00 E= 2.712690D-01
MO Center= 2.0D-01, 6.9D-02, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.748954 2 C px 129 18.328391 6 C s
158 18.327720 7 C s 22 18.148652 1 Cl s
226 -17.036170 10 C s 265 -17.033536 12 C s
333 12.472328 15 C s 90 -11.600266 4 C s
187 -11.601385 8 C s 51 -9.720285 2 C s
Vector 107 Occ=0.000000D+00 E= 2.742695D-01
MO Center= -1.2D-01, -2.0D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.856231 7 C py 132 10.198800 6 C pz
190 -8.537694 8 C pz 92 -7.947166 4 C py
307 7.896547 14 C pz 364 7.693606 16 C py
53 -6.519667 2 C py 335 6.288759 15 C py
226 -5.924582 10 C s 265 5.945136 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778805D-01
MO Center= -9.1D-01, 3.3D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 48.784041 1 Cl s 52 39.646752 2 C px
333 -32.144423 15 C s 266 13.734905 12 C px
227 13.656102 10 C px 23 11.851476 1 Cl px
129 10.604891 6 C s 158 10.606510 7 C s
229 8.646250 10 C pz 226 -8.463664 10 C s
Vector 109 Occ=0.000000D+00 E= 2.859762D-01
MO Center= -3.2D-01, 2.9D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.818858 2 C s 333 10.590128 15 C s
22 10.296110 1 Cl s 90 -10.173760 4 C s
187 -10.166861 8 C s 227 -5.121036 10 C px
266 -5.144106 12 C px 52 4.204315 2 C px
304 4.142476 14 C s 362 4.152762 16 C s
Vector 110 Occ=0.000000D+00 E= 2.985873D-01
MO Center= 3.0D-01, -5.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.566624 2 C s 333 16.848283 15 C s
226 -13.184446 10 C s 265 -13.183502 12 C s
54 7.400287 2 C pz 381 -6.952358 17 H s
401 -6.953141 19 H s 129 -6.689915 6 C s
158 -6.692518 7 C s 53 -6.523131 2 C py
Vector 111 Occ=0.000000D+00 E= 3.003978D-01
MO Center= 8.9D-01, -1.6D-02, 5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.584591 12 C py 229 10.051727 10 C pz
189 -8.526762 8 C py 93 -8.427177 4 C pz
159 6.380970 7 C px 130 -6.231016 6 C px
222 -6.036896 10 C s 261 6.037833 12 C s
91 5.473512 4 C px 304 5.420724 14 C s
Vector 112 Occ=0.000000D+00 E= 3.022980D-01
MO Center= 1.6D+00, -2.9D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -18.006840 12 C px 227 17.830085 10 C px
365 16.099606 16 C pz 306 15.196544 14 C py
90 12.133630 4 C s 187 -12.131566 8 C s
431 10.311419 22 H s 471 -10.313378 26 H s
189 9.379075 8 C py 129 9.293390 6 C s
Vector 113 Occ=0.000000D+00 E= 3.110008D-01
MO Center= 1.1D+00, -8.3D-01, 9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.813551 2 C s 334 -10.020521 15 C px
329 -8.103466 15 C s 441 7.860694 23 H s
159 -7.547036 7 C px 130 -7.346169 6 C px
333 -6.717715 15 C s 129 -6.555525 6 C s
158 -6.537940 7 C s 54 5.770286 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.151266D-01
MO Center= 1.5D-01, -3.7D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.824879 6 C s 154 5.829149 7 C s
188 -5.601617 8 C px 91 5.399620 4 C px
335 5.254409 15 C py 222 -5.171032 10 C s
261 5.173600 12 C s 307 5.076106 14 C pz
266 4.871330 12 C px 381 4.685413 17 H s
Vector 115 Occ=0.000000D+00 E= 3.170869D-01
MO Center= 6.5D-01, -1.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.006404 2 C px 22 22.630135 1 Cl s
333 -14.321672 15 C s 51 -13.296140 2 C s
334 11.638824 15 C px 54 -9.093073 2 C pz
53 8.876212 2 C py 226 8.074221 10 C s
265 8.077189 12 C s 91 -7.705421 4 C px
Vector 116 Occ=0.000000D+00 E= 3.257646D-01
MO Center= 6.2D-01, -1.1D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.382006 8 C py 93 11.451735 4 C pz
227 10.354707 10 C px 267 -10.282159 12 C py
266 -9.922928 12 C px 229 -9.798439 10 C pz
92 6.290203 4 C py 109 6.247396 5 H s
206 -6.242504 9 H s 91 -4.930346 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276958D-01
MO Center= 8.4D-02, 3.5D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 17.864329 10 C s 265 17.865807 12 C s
129 -15.980813 6 C s 158 -15.990609 7 C s
52 -15.019246 2 C px 22 -12.785071 1 Cl s
266 -9.264614 12 C px 227 -9.133515 10 C px
86 6.602567 4 C s 183 6.610378 8 C s
Vector 118 Occ=0.000000D+00 E= 3.320951D-01
MO Center= 2.8D-01, -9.8D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.927814 2 C s 90 15.034707 4 C s
129 -15.082041 6 C s 158 -15.095289 7 C s
187 15.023197 8 C s 226 -13.049459 10 C s
265 -13.042708 12 C s 52 12.697075 2 C px
266 11.445595 12 C px 227 11.260330 10 C px
Vector 119 Occ=0.000000D+00 E= 3.349121D-01
MO Center= 4.2D-01, 2.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.714777 14 C s 362 -13.719476 16 C s
92 7.968307 4 C py 228 7.970261 10 C py
188 -7.834882 8 C px 109 7.567474 5 H s
206 -7.566507 9 H s 91 7.319284 4 C px
268 7.322324 12 C pz 190 6.923523 8 C pz
Vector 120 Occ=0.000000D+00 E= 3.442014D-01
MO Center= 6.8D-01, 1.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 59.320505 2 C s 129 -24.918609 6 C s
158 -24.915306 7 C s 22 -23.434262 1 Cl s
90 17.963532 4 C s 187 17.970211 8 C s
226 -15.894540 10 C s 265 -15.899296 12 C s
93 15.490905 4 C pz 333 15.059890 15 C s
Vector 121 Occ=0.000000D+00 E= 3.483227D-01
MO Center= 8.2D-01, 6.2D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 24.097051 12 C pz 228 23.558362 10 C py
93 -15.705151 4 C pz 189 -14.609829 8 C py
245 -12.951719 11 H s 284 12.949181 13 H s
222 10.224767 10 C s 261 -10.222496 12 C s
190 9.848915 8 C pz 92 7.931330 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588824D-01
MO Center= 7.4D-01, 2.1D-02, 6.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 -8.696222 12 C pz 229 8.491310 10 C pz
228 -7.650859 10 C py 267 7.386764 12 C py
189 7.130700 8 C py 93 6.816527 4 C pz
245 6.646007 11 H s 284 -6.670871 13 H s
125 -6.063738 6 C s 154 6.057700 7 C s
Vector 123 Occ=0.000000D+00 E= 3.591581D-01
MO Center= 8.4D-01, 1.4D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.916544 2 C s 226 -27.789460 10 C s
265 -27.717651 12 C s 333 24.383395 15 C s
22 -13.233247 1 Cl s 54 9.034677 2 C pz
53 -8.069883 2 C py 70 5.412068 3 H s
90 5.330128 4 C s 187 5.289504 8 C s
Vector 124 Occ=0.000000D+00 E= 3.709221D-01
MO Center= -9.2D-01, -6.6D-01, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.951831 7 C px 130 21.659870 6 C px
391 13.435747 18 H s 411 -13.435463 20 H s
188 12.237536 8 C px 91 -12.105187 4 C px
304 -10.421800 14 C s 362 10.420015 16 C s
381 -10.388129 17 H s 401 10.387386 19 H s
Vector 125 Occ=0.000000D+00 E= 3.795202D-01
MO Center= 1.3D+00, -1.9D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 29.347943 15 C s 334 -15.280905 15 C px
129 -14.783885 6 C s 158 -14.777653 7 C s
266 -12.886605 12 C px 227 -12.572446 10 C px
451 -11.974094 24 H s 304 10.268624 14 C s
362 10.286726 16 C s 92 -8.765256 4 C py
Vector 126 Occ=0.000000D+00 E= 3.825490D-01
MO Center= 1.9D-01, 7.1D-02, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.461310 4 C pz 189 10.722900 8 C py
130 -10.096062 6 C px 159 9.861555 7 C px
304 -9.333204 14 C s 362 9.331047 16 C s
53 -8.332206 2 C py 228 -7.756148 10 C py
268 -7.596619 12 C pz 54 -7.300802 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.911447D-01
MO Center= 4.5D-01, -6.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.381653 2 C s 129 -21.630051 6 C s
158 -21.642901 7 C s 333 -14.780465 15 C s
90 10.689948 4 C s 187 10.678040 8 C s
52 7.895758 2 C px 266 7.523952 12 C px
227 7.375863 10 C px 304 -7.168481 14 C s
Vector 128 Occ=0.000000D+00 E= 3.940670D-01
MO Center= 8.2D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.670621 14 C s 362 -31.660990 16 C s
90 20.226649 4 C s 187 -20.243080 8 C s
129 17.314986 6 C s 158 -17.293249 7 C s
226 -15.570572 10 C s 265 15.574904 12 C s
364 9.927405 16 C py 307 9.575610 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.314100D-01
MO Center= -6.2D-01, 4.9D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.146707 10 C s 265 8.144934 12 C s
54 -6.224700 2 C pz 51 -5.548735 2 C s
47 5.501681 2 C s 53 5.347497 2 C py
70 -4.763600 3 H s 329 -3.921309 15 C s
129 -3.486668 6 C s 158 -3.484105 7 C s
Vector 130 Occ=0.000000D+00 E= 4.338413D-01
MO Center= 3.6D-01, -3.2D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.346588 1 Cl s 52 14.344774 2 C px
333 -10.109867 15 C s 51 -9.277433 2 C s
125 -7.131621 6 C s 154 -7.133990 7 C s
268 6.811022 12 C pz 228 -6.162487 10 C py
334 -5.897250 15 C px 441 5.460278 23 H s
Vector 131 Occ=0.000000D+00 E= 4.396302D-01
MO Center= -8.2D-01, -8.1D-02, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.318182 1 Cl s 52 14.092377 2 C px
333 -8.727947 15 C s 125 8.134861 6 C s
154 8.136796 7 C s 451 7.877726 24 H s
51 -6.859522 2 C s 334 6.226452 15 C px
381 -5.908370 17 H s 401 -5.909442 19 H s
Vector 132 Occ=0.000000D+00 E= 4.452903D-01
MO Center= -5.2D-01, -8.7D-02, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.834427 4 C s 183 -7.835859 8 C s
267 6.852895 12 C py 229 6.572920 10 C pz
90 6.027258 4 C s 187 -6.026156 8 C s
222 5.719644 10 C s 261 -5.717131 12 C s
129 5.223877 6 C s 158 -5.223134 7 C s
Vector 133 Occ=0.000000D+00 E= 4.569567D-01
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.346003 14 C s 362 -14.351626 16 C s
90 10.310927 4 C s 187 -10.309382 8 C s
226 -8.931806 10 C s 129 8.852022 6 C s
158 -8.844957 7 C s 265 8.882743 12 C s
92 5.930026 4 C py 190 5.768263 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.576796D-01
MO Center= 9.4D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 20.219469 10 C s 265 20.242163 12 C s
51 -17.574696 2 C s 333 -10.543043 15 C s
52 -9.408865 2 C px 22 -7.888510 1 Cl s
54 -7.405388 2 C pz 227 -6.819206 10 C px
266 -6.809017 12 C px 53 6.150980 2 C py
Vector 135 Occ=0.000000D+00 E= 4.683562D-01
MO Center= 1.5D-01, -1.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.820486 2 C s 129 -8.986020 6 C s
158 -8.991301 7 C s 333 5.870951 15 C s
329 5.726413 15 C s 47 4.488653 2 C s
226 -3.836574 10 C s 265 -3.832451 12 C s
190 3.578306 8 C pz 334 -3.402332 15 C px
Vector 136 Occ=0.000000D+00 E= 4.781219D-01
MO Center= -1.2D+00, 1.3D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.524800 1 Cl s 52 14.010857 2 C px
333 -8.690393 15 C s 51 -8.499789 2 C s
334 6.102537 15 C px 47 -5.443262 2 C s
90 -5.297490 4 C s 187 -5.300371 8 C s
129 5.045855 6 C s 158 5.044787 7 C s
Vector 137 Occ=0.000000D+00 E= 4.832988D-01
MO Center= -1.6D-01, 5.9D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.292701 6 C s 158 10.292467 7 C s
226 -6.848925 10 C s 265 -6.850161 12 C s
329 6.168139 15 C s 333 5.387453 15 C s
22 4.882564 1 Cl s 51 -4.836616 2 C s
86 4.454485 4 C s 183 4.454309 8 C s
Vector 138 Occ=0.000000D+00 E= 4.993614D-01
MO Center= -9.5D-01, 7.7D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.307369 14 C s 362 -15.310450 16 C s
90 10.433607 4 C s 187 -10.439290 8 C s
129 8.749332 6 C s 158 -8.742825 7 C s
226 -7.003484 10 C s 265 7.014961 12 C s
267 6.176878 12 C py 229 5.722207 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.073591D-01
MO Center= -3.4D-02, 1.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.371836 14 C s 362 -11.371657 16 C s
86 -6.126747 4 C s 183 6.120837 8 C s
90 5.728424 4 C s 187 -5.728759 8 C s
129 4.924612 6 C s 158 -4.933554 7 C s
266 -4.743380 12 C px 227 4.496473 10 C px
Vector 140 Occ=0.000000D+00 E= 5.110306D-01
MO Center= 4.4D-01, 4.7D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.607222 2 C s 226 -15.734878 10 C s
265 -15.731528 12 C s 333 15.444584 15 C s
22 -9.091424 1 Cl s 47 -7.732758 2 C s
91 6.092085 4 C px 188 6.003095 8 C px
267 5.799836 12 C py 229 -5.686237 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.183718D-01
MO Center= 4.0D-01, 3.7D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.322057 10 C s 265 14.288641 12 C s
333 -11.782101 15 C s 300 -8.650091 14 C s
358 -8.633719 16 C s 187 7.864760 8 C s
90 7.809229 4 C s 22 -6.103576 1 Cl s
129 -5.687806 6 C s 158 -5.640491 7 C s
Vector 142 Occ=0.000000D+00 E= 5.187359D-01
MO Center= 9.0D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.860645 4 C s 187 -9.820401 8 C s
129 8.396613 6 C s 158 -8.414827 7 C s
304 8.184969 14 C s 362 -8.185014 16 C s
222 6.846572 10 C s 261 -6.842629 12 C s
267 6.314576 12 C py 265 5.997530 12 C s
Vector 143 Occ=0.000000D+00 E= 5.228046D-01
MO Center= 3.5D-01, -9.4D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.716760 1 Cl s 129 13.297693 6 C s
158 13.300824 7 C s 51 -11.526874 2 C s
52 7.348438 2 C px 226 -6.733777 10 C s
265 -6.735882 12 C s 93 -6.413060 4 C pz
189 6.414454 8 C py 90 -5.804398 4 C s
Vector 144 Occ=0.000000D+00 E= 5.320252D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.311551 1 Cl s 51 -11.702912 2 C s
52 10.287090 2 C px 333 -10.301954 15 C s
129 8.693743 6 C s 158 8.695443 7 C s
300 6.583166 14 C s 358 6.585591 16 C s
329 -6.130274 15 C s 266 5.023849 12 C px
Vector 145 Occ=0.000000D+00 E= 5.431224D-01
MO Center= 1.3D+00, -2.7D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.380329 4 C s 183 -7.380032 8 C s
267 6.688379 12 C py 229 6.444864 10 C pz
431 -6.402133 22 H s 471 6.403632 26 H s
306 -5.969329 14 C py 365 -5.539491 16 C pz
381 4.848381 17 H s 401 -4.853281 19 H s
Vector 146 Occ=0.000000D+00 E= 5.522726D-01
MO Center= 2.7D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.884130 15 C s 129 8.230031 6 C s
158 8.229482 7 C s 226 -7.611900 10 C s
265 -7.612042 12 C s 47 6.646173 2 C s
451 -6.606995 24 H s 381 4.779676 17 H s
401 4.774524 19 H s 161 -4.722253 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.544943D-01
MO Center= 5.5D-01, -8.3D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.197854 10 C s 261 -7.196230 12 C s
90 4.861552 4 C s 187 -4.857190 8 C s
381 4.600897 17 H s 401 -4.600682 19 H s
131 4.555568 6 C py 305 4.564344 14 C px
363 -4.569741 16 C px 161 4.384113 7 C pz
Vector 148 Occ=0.000000D+00 E= 5.611099D-01
MO Center= 4.5D-01, -1.2D-02, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.845393 6 C s 154 -9.846652 7 C s
229 8.113613 10 C pz 304 8.111697 14 C s
362 -8.113472 16 C s 267 8.039112 12 C py
90 5.491149 4 C s 187 -5.488872 8 C s
226 -4.018932 10 C s 265 4.018284 12 C s
Vector 149 Occ=0.000000D+00 E= 5.663730D-01
MO Center= 5.7D-01, -8.8D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.396090 15 C s 226 -7.678975 10 C s
265 -7.675997 12 C s 329 6.346786 15 C s
129 4.991129 6 C s 158 4.987001 7 C s
86 3.745903 4 C s 90 -3.748718 4 C s
183 3.743383 8 C s 187 -3.752781 8 C s
Vector 150 Occ=0.000000D+00 E= 5.814654D-01
MO Center= 2.0D-01, 2.7D-02, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 10.794105 2 C px 22 9.940487 1 Cl s
333 -6.731298 15 C s 329 -5.525963 15 C s
129 -4.586249 6 C s 158 -4.583427 7 C s
54 -3.978928 2 C pz 190 3.951483 8 C pz
53 3.892738 2 C py 92 -3.868951 4 C py
Vector 151 Occ=0.000000D+00 E= 5.824656D-01
MO Center= 8.7D-02, -3.5D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.613171 2 C s 226 -13.101537 10 C s
265 -13.108407 12 C s 261 5.061666 12 C s
222 5.030482 10 C s 266 4.889044 12 C px
22 -4.822262 1 Cl s 227 4.805017 10 C px
334 -4.589340 15 C px 129 4.520993 6 C s
Vector 152 Occ=0.000000D+00 E= 5.836859D-01
MO Center= 1.3D+00, 2.6D-02, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.189062 10 C s 261 -7.170204 12 C s
300 6.953561 14 C s 358 -6.961349 16 C s
268 4.461674 12 C pz 228 4.435351 10 C py
365 -4.107868 16 C pz 306 -4.084032 14 C py
130 3.906750 6 C px 159 -3.887708 7 C px
Vector 153 Occ=0.000000D+00 E= 5.882791D-01
MO Center= 1.6D+00, -4.0D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.201827 15 C s 333 -8.896308 15 C s
300 8.826072 14 C s 358 8.814972 16 C s
47 -4.903555 2 C s 304 -4.267317 14 C s
362 -4.274086 16 C s 70 4.160105 3 H s
54 3.889443 2 C pz 227 3.682672 10 C px
Vector 154 Occ=0.000000D+00 E= 5.937167D-01
MO Center= -5.4D-02, -2.7D-01, 3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.991690 10 C s 261 -5.996102 12 C s
229 4.045109 10 C pz 267 4.051213 12 C py
224 -2.665923 10 C py 127 2.587199 6 C py
264 -2.437398 12 C pz 156 2.376733 7 C py
364 -2.340158 16 C py 157 2.287475 7 C pz
Vector 155 Occ=0.000000D+00 E= 5.991603D-01
MO Center= 3.7D-01, -3.6D-02, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.722361 15 C s 226 -6.376236 10 C s
265 -6.372885 12 C s 222 5.741876 10 C s
261 5.758096 12 C s 22 5.472495 1 Cl s
51 -5.005127 2 C s 90 -4.992967 4 C s
129 4.990611 6 C s 158 4.983916 7 C s
Vector 156 Occ=0.000000D+00 E= 6.026297D-01
MO Center= 7.9D-01, -1.3D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.792464 10 C s 261 -9.774571 12 C s
125 9.193701 6 C s 154 -9.192057 7 C s
304 -7.983897 14 C s 362 7.980303 16 C s
267 -4.952361 12 C py 229 -4.827337 10 C pz
91 -4.195299 4 C px 161 -4.205096 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.173728D-01
MO Center= -4.9D-01, -2.6D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -13.070356 6 C s 154 13.068032 7 C s
86 12.097030 4 C s 183 -12.098023 8 C s
222 8.377341 10 C s 261 -8.379799 12 C s
304 -6.402396 14 C s 362 6.402980 16 C s
161 4.541929 7 C pz 131 4.452348 6 C py
Vector 158 Occ=0.000000D+00 E= 6.197419D-01
MO Center= 1.7D+00, -3.6D-01, 4.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.571055 15 C s 451 -6.475646 24 H s
226 6.338369 10 C s 265 6.340212 12 C s
129 -6.174229 6 C s 158 -6.174934 7 C s
300 -4.442957 14 C s 358 -4.448586 16 C s
69 -3.869312 3 H s 336 3.747871 15 C pz
Vector 159 Occ=0.000000D+00 E= 6.257018D-01
MO Center= 4.0D-01, -3.2D-02, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.970119 2 C s 52 9.668891 2 C px
22 8.586390 1 Cl s 86 -8.298099 4 C s
183 -8.298469 8 C s 54 -6.580593 2 C pz
129 6.470786 6 C s 158 6.473880 7 C s
333 6.441910 15 C s 53 6.129089 2 C py
Vector 160 Occ=0.000000D+00 E= 6.340753D-01
MO Center= 3.8D-01, -4.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.295495 12 C px 227 -8.232511 10 C px
125 -7.511586 6 C s 154 7.505128 7 C s
300 6.980844 14 C s 358 -6.967268 16 C s
90 -5.770346 4 C s 187 5.785968 8 C s
304 -5.072939 14 C s 362 5.066462 16 C s
Vector 161 Occ=0.000000D+00 E= 6.380338D-01
MO Center= 5.4D-01, 2.4D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.224394 10 C s 265 14.223232 12 C s
129 -14.059515 6 C s 158 -14.058880 7 C s
22 -12.814309 1 Cl s 52 -10.482555 2 C px
300 -9.778193 14 C s 358 -9.784849 16 C s
227 -9.085317 10 C px 266 -9.097171 12 C px
Vector 162 Occ=0.000000D+00 E= 6.422116D-01
MO Center= 1.7D-01, 1.0D-04, 7.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.208129 1 Cl s 51 -19.785244 2 C s
52 10.668503 2 C px 90 -9.747222 4 C s
187 -9.738899 8 C s 125 9.474155 6 C s
154 9.487839 7 C s 129 5.546155 6 C s
158 5.551823 7 C s 329 -5.452539 15 C s
Vector 163 Occ=0.000000D+00 E= 6.504527D-01
MO Center= 8.2D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.387734 2 C px 51 12.065588 2 C s
226 -8.878956 10 C s 265 -8.875965 12 C s
22 8.311047 1 Cl s 334 6.458267 15 C px
227 6.293246 10 C px 266 6.245375 12 C px
268 6.023218 12 C pz 228 -5.177607 10 C py
Vector 164 Occ=0.000000D+00 E= 6.528626D-01
MO Center= 2.4D-01, -1.0D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.711487 14 C s 362 -13.712761 16 C s
267 12.999592 12 C py 229 12.670580 10 C pz
130 -9.918050 6 C px 159 9.688147 7 C px
227 -9.146709 10 C px 222 -9.024482 10 C s
261 9.032543 12 C s 91 8.766965 4 C px
Vector 165 Occ=0.000000D+00 E= 6.609060D-01
MO Center= 1.0D+00, -2.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.413520 10 C s 261 -8.416529 12 C s
92 -7.423483 4 C py 190 -7.390081 8 C pz
365 -7.148451 16 C pz 306 -6.923994 14 C py
160 6.440839 7 C py 132 6.311310 6 C pz
304 -6.282380 14 C s 362 6.281514 16 C s
Vector 166 Occ=0.000000D+00 E= 6.656912D-01
MO Center= 7.1D-01, -4.3D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -9.907540 12 C px 227 9.489144 10 C px
365 8.884435 16 C pz 90 8.573967 4 C s
187 -8.573486 8 C s 306 8.012807 14 C py
307 -7.727828 14 C pz 364 -6.673921 16 C py
132 6.524706 6 C pz 160 6.354857 7 C py
Vector 167 Occ=0.000000D+00 E= 6.668527D-01
MO Center= -3.6D-01, -9.3D-02, 9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.633134 1 Cl s 226 -21.671245 10 C s
265 -21.646962 12 C s 51 20.007745 2 C s
52 19.197106 2 C px 227 10.004584 10 C px
266 9.941029 12 C px 329 8.252941 15 C s
6 -7.319010 1 Cl s 54 5.848533 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.737725D-01
MO Center= 3.9D-01, 4.5D-01, -4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.239657 10 C s 261 -10.244349 12 C s
268 9.138402 12 C pz 228 9.053348 10 C py
300 5.789254 14 C s 358 -5.786723 16 C s
244 -4.903302 11 H s 283 4.902889 13 H s
245 -4.869672 11 H s 284 4.871376 13 H s
Vector 169 Occ=0.000000D+00 E= 6.790009D-01
MO Center= 9.8D-01, -9.5D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.327424 6 C s 158 16.322783 7 C s
51 -13.741120 2 C s 329 13.493689 15 C s
334 7.825770 15 C px 125 -7.690820 6 C s
154 -7.688618 7 C s 159 7.023774 7 C px
130 6.860107 6 C px 86 -6.739262 4 C s
Vector 170 Occ=0.000000D+00 E= 6.935119D-01
MO Center= 4.0D-01, 4.1D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.943004 8 C py 93 12.827000 4 C pz
222 -10.260015 10 C s 261 10.260941 12 C s
109 7.048594 5 H s 206 -7.049366 9 H s
268 -6.443015 12 C pz 159 6.390707 7 C px
130 -6.336118 6 C px 227 6.236860 10 C px
Vector 171 Occ=0.000000D+00 E= 6.986148D-01
MO Center= 2.3D-01, -5.8D-03, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.746293 12 C pz 228 18.043300 10 C py
93 -12.774244 4 C pz 189 -12.048146 8 C py
159 11.278638 7 C px 130 -10.990674 6 C px
222 8.154639 10 C s 261 -8.121830 12 C s
245 -8.078589 11 H s 284 8.070372 13 H s
Vector 172 Occ=0.000000D+00 E= 7.001195D-01
MO Center= 1.5D+00, -2.2D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 19.085103 6 C s 158 19.092340 7 C s
51 -16.647427 2 C s 334 15.078606 15 C px
333 -10.001196 15 C s 363 -7.591583 16 C px
305 -7.450584 14 C px 227 7.078726 10 C px
266 7.032276 12 C px 450 6.960934 24 H s
Vector 173 Occ=0.000000D+00 E= 7.047090D-01
MO Center= 2.0D-01, 1.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.093130 2 C s 226 -32.289319 10 C s
265 -32.294166 12 C s 333 31.042006 15 C s
22 -20.369774 1 Cl s 129 -16.681210 6 C s
158 -16.677421 7 C s 54 13.391428 2 C pz
334 -12.430999 15 C px 53 -12.170194 2 C py
Vector 174 Occ=0.000000D+00 E= 7.132863D-01
MO Center= 4.1D-01, -4.5D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.494491 6 C px 159 -13.499615 7 C px
304 12.054891 14 C s 362 -12.056419 16 C s
90 11.658042 4 C s 187 -11.654860 8 C s
300 9.680117 14 C s 358 -9.680258 16 C s
267 8.806142 12 C py 229 8.334180 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.175239D-01
MO Center= 4.8D-01, -2.8D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 24.109495 15 C s 226 -18.485384 10 C s
265 -18.485498 12 C s 47 -17.394475 2 C s
129 11.980143 6 C s 158 11.979448 7 C s
86 10.111325 4 C s 183 10.109248 8 C s
334 -7.331188 15 C px 189 6.018043 8 C py
Vector 176 Occ=0.000000D+00 E= 7.209396D-01
MO Center= -1.8D-01, 2.0D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.220399 2 C s 226 -17.727046 10 C s
265 -17.723382 12 C s 22 -12.305954 1 Cl s
333 11.937648 15 C s 268 -11.225479 12 C pz
228 10.975168 10 C py 329 10.354272 15 C s
93 9.694284 4 C pz 189 -9.714143 8 C py
Vector 177 Occ=0.000000D+00 E= 7.274857D-01
MO Center= 1.0D-01, 2.4D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.700439 2 C s 129 -16.551036 6 C s
158 -16.555778 7 C s 90 14.716282 4 C s
187 14.714069 8 C s 222 13.109969 10 C s
261 13.110509 12 C s 226 -10.976611 10 C s
265 -10.971449 12 C s 93 10.432148 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.338502D-01
MO Center= 8.0D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.338462 14 C s 362 -28.335875 16 C s
90 19.222182 4 C s 187 -19.226595 8 C s
129 17.491770 6 C s 158 -17.494137 7 C s
226 -15.970240 10 C s 265 15.982263 12 C s
92 9.587135 4 C py 189 9.572653 8 C py
Vector 179 Occ=0.000000D+00 E= 7.497625D-01
MO Center= 8.8D-02, 2.7D-02, -1.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.713662 4 C s 183 -15.767918 8 C s
227 -4.670958 10 C px 266 4.389198 12 C px
125 -3.958745 6 C s 179 3.937223 8 C s
82 -3.886007 4 C s 300 3.675045 14 C s
358 -3.627481 16 C s 154 3.589013 7 C s
Vector 180 Occ=0.000000D+00 E= 7.500881D-01
MO Center= -3.0D-01, 9.3D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.468322 2 C s 222 13.875781 10 C s
261 13.932356 12 C s 226 -12.446386 10 C s
265 -12.390613 12 C s 52 11.886276 2 C px
22 11.586142 1 Cl s 154 7.786978 7 C s
51 7.614943 2 C s 125 7.604632 6 C s
Vector 181 Occ=0.000000D+00 E= 7.654707D-01
MO Center= -7.2D-02, 2.6D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.638813 4 C s 183 -18.640411 8 C s
304 -12.617768 14 C s 362 12.622461 16 C s
222 -7.870887 10 C s 261 7.854385 12 C s
90 -6.013321 4 C s 187 6.010812 8 C s
92 -5.690221 4 C py 226 5.669464 10 C s
Vector 182 Occ=0.000000D+00 E= 7.693699D-01
MO Center= 4.8D-01, -5.3D-02, 8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.963858 2 C s 333 17.208568 15 C s
329 -10.939300 15 C s 86 -9.772050 4 C s
183 -9.765725 8 C s 226 -6.547171 10 C s
265 -6.537548 12 C s 52 -6.477677 2 C px
22 -5.893971 1 Cl s 43 -5.681151 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828726D-01
MO Center= 8.6D-02, 9.4D-02, -1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.553675 1 Cl s 52 10.725632 2 C px
333 -8.770529 15 C s 86 -8.605903 4 C s
183 -8.613570 8 C s 300 -6.285871 14 C s
358 -6.273790 16 C s 268 5.473265 12 C pz
6 -5.084193 1 Cl s 228 -4.837259 10 C py
Vector 184 Occ=0.000000D+00 E= 7.974196D-01
MO Center= 5.3D-01, -1.2D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.901553 2 C s 329 11.755726 15 C s
333 -10.620054 15 C s 86 10.169754 4 C s
183 10.176792 8 C s 125 -9.337311 6 C s
154 -9.336188 7 C s 226 -7.048384 10 C s
265 -7.047460 12 C s 47 6.963744 2 C s
Vector 185 Occ=0.000000D+00 E= 8.029972D-01
MO Center= 3.8D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.720768 14 C s 358 -11.738930 16 C s
222 -9.635881 10 C s 261 9.630706 12 C s
125 -7.179421 6 C s 154 7.177950 7 C s
86 -5.969454 4 C s 183 5.966715 8 C s
93 4.975313 4 C pz 189 4.952118 8 C py
Vector 186 Occ=0.000000D+00 E= 8.326298D-01
MO Center= 6.3D-01, 7.0D-03, 1.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.657336 4 C s 183 16.655497 8 C s
329 12.704618 15 C s 300 -8.526665 14 C s
358 -8.518515 16 C s 51 -6.843833 2 C s
6 6.380591 1 Cl s 222 -6.394872 10 C s
261 -6.408223 12 C s 47 -5.683876 2 C s
Vector 187 Occ=0.000000D+00 E= 8.527590D-01
MO Center= 8.5D-01, -2.6D-01, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.908375 10 C s 261 -14.882617 12 C s
125 13.997508 6 C s 154 -14.002029 7 C s
304 -4.741650 14 C s 362 4.746397 16 C s
86 4.119631 4 C s 183 -4.099114 8 C s
218 -3.560685 10 C s 257 3.555085 12 C s
Vector 188 Occ=0.000000D+00 E= 8.608993D-01
MO Center= -6.1D-01, 5.9D-02, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.935098 15 C s 300 -8.031468 14 C s
358 -8.041208 16 C s 261 7.734064 12 C s
222 7.660744 10 C s 51 5.229611 2 C s
226 -4.539296 10 C s 265 -4.542920 12 C s
6 -4.345720 1 Cl s 86 3.692029 4 C s
Vector 189 Occ=0.000000D+00 E= 8.729658D-01
MO Center= 5.7D-01, -3.3D-01, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 18.605910 6 C s 154 -18.603289 7 C s
86 -6.684418 4 C s 183 6.693209 8 C s
121 -4.622501 6 C s 150 4.620397 7 C s
222 4.023537 10 C s 261 -4.016364 12 C s
127 3.098005 6 C py 157 3.059701 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.926177D-01
MO Center= -7.9D-01, 2.7D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.054132 1 Cl s 52 13.971697 2 C px
129 8.581225 6 C s 158 8.583346 7 C s
51 -8.015637 2 C s 90 -5.743381 4 C s
187 -5.742896 8 C s 86 5.124593 4 C s
183 5.122697 8 C s 6 4.894072 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.099806D-01
MO Center= 4.0D-02, -5.3D-01, 6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.451938 6 C s 154 -13.450079 7 C s
222 9.057618 10 C s 261 -9.076775 12 C s
121 -3.693700 6 C s 150 3.690950 7 C s
88 3.063024 4 C py 186 2.865237 8 C pz
139 -2.113285 6 C dxx 168 2.102896 7 C dxx
Vector 192 Occ=0.000000D+00 E= 9.137598D-01
MO Center= 6.4D-01, -1.9D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.484556 15 C s 300 -10.001841 14 C s
358 -10.002984 16 C s 222 4.648467 10 C s
261 4.599682 12 C s 325 -3.850802 15 C s
268 -3.398475 12 C pz 47 3.249842 2 C s
228 3.154372 10 C py 51 -3.012849 2 C s
Vector 193 Occ=0.000000D+00 E= 9.369995D-01
MO Center= 2.9D-01, 1.5D-02, -5.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.577089 4 C s 183 -16.616523 8 C s
222 10.901131 10 C s 261 -10.881543 12 C s
129 5.946400 6 C s 158 -5.953335 7 C s
125 -5.421948 6 C s 154 5.435779 7 C s
262 5.245867 12 C px 223 -5.195031 10 C px
Vector 194 Occ=0.000000D+00 E= 9.396799D-01
MO Center= -3.7D-01, 2.6D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.491840 2 C s 86 -11.910725 4 C s
183 -11.851827 8 C s 6 -8.541401 1 Cl s
222 6.673061 10 C s 261 6.671129 12 C s
329 -5.631545 15 C s 52 -4.000282 2 C px
43 -3.249696 2 C s 5 2.926652 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.486073D-01
MO Center= 3.3D-01, -7.4D-02, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.996465 4 C s 183 11.002305 8 C s
329 -11.020607 15 C s 300 10.718676 14 C s
358 10.698002 16 C s 47 -8.493783 2 C s
222 -6.316011 10 C s 261 -6.332988 12 C s
22 3.756681 1 Cl s 334 3.592821 15 C px
Vector 196 Occ=0.000000D+00 E= 9.506805D-01
MO Center= 1.3D+00, -1.2D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.165090 2 C s 86 -4.652479 4 C s
183 -4.660273 8 C s 333 -4.594203 15 C s
6 -3.594167 1 Cl s 329 3.114891 15 C s
261 -2.782638 12 C s 222 -2.762306 10 C s
90 2.686819 4 C s 187 2.683390 8 C s
Vector 197 Occ=0.000000D+00 E= 9.676932D-01
MO Center= 8.1D-01, -6.5D-02, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 30.580004 10 C s 261 -30.573426 12 C s
300 21.998398 14 C s 358 -22.009854 16 C s
125 7.609412 6 C s 154 -7.596420 7 C s
218 -6.981316 10 C s 257 6.980348 12 C s
226 -6.005874 10 C s 265 6.011620 12 C s
Vector 198 Occ=0.000000D+00 E= 9.873479D-01
MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.568995 2 C s 86 -8.161989 4 C s
183 -8.148853 8 C s 51 -7.672186 2 C s
22 4.551754 1 Cl s 125 4.148050 6 C s
154 4.149462 7 C s 451 -3.146284 24 H s
90 -2.824713 4 C s 187 -2.818833 8 C s
Vector 199 Occ=0.000000D+00 E= 1.004891D+00
MO Center= -3.0D-01, -1.9D-02, 7.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.258793 4 C s 183 16.240872 8 C s
51 13.052728 2 C s 47 -10.282448 2 C s
226 -9.626021 10 C s 265 -9.622524 12 C s
329 8.361064 15 C s 333 7.539618 15 C s
6 -5.071628 1 Cl s 125 -5.079258 6 C s
Vector 200 Occ=0.000000D+00 E= 1.012992D+00
MO Center= 6.3D-01, -1.2D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.857061 10 C s 261 -13.862055 12 C s
125 9.097830 6 C s 154 -9.104802 7 C s
86 -8.502043 4 C s 183 8.533997 8 C s
268 5.146391 12 C pz 228 4.855007 10 C py
300 4.508640 14 C s 358 -4.502933 16 C s
Vector 201 Occ=0.000000D+00 E= 1.042255D+00
MO Center= 7.0D-01, -2.3D-01, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.943881 14 C s 358 8.955237 16 C s
226 -8.200032 10 C s 265 -8.203666 12 C s
47 7.594800 2 C s 22 6.404974 1 Cl s
125 5.048450 6 C s 129 5.025607 6 C s
154 5.036656 7 C s 158 5.030271 7 C s
Vector 202 Occ=0.000000D+00 E= 1.050320D+00
MO Center= -1.9D-01, -1.1D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.331321 2 C s 51 10.320331 2 C s
6 -7.646938 1 Cl s 86 -6.792442 4 C s
183 -6.782303 8 C s 226 -6.100430 10 C s
265 -6.100617 12 C s 22 -5.714994 1 Cl s
333 5.061693 15 C s 125 -4.981377 6 C s
Vector 203 Occ=0.000000D+00 E= 1.096351D+00
MO Center= 9.2D-01, -6.0D-02, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.344955 4 C s 183 -18.334138 8 C s
222 12.257703 10 C s 261 -12.263785 12 C s
125 -11.982625 6 C s 154 11.978921 7 C s
304 -8.322913 14 C s 362 8.322673 16 C s
185 5.163907 8 C py 89 5.111625 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.104553D+00
MO Center= 6.5D-01, 4.3D-02, -2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.323412 10 C s 265 10.306716 12 C s
51 -8.475829 2 C s 183 6.808577 8 C s
86 6.691338 4 C s 47 -6.289994 2 C s
222 -6.314083 10 C s 261 -6.206135 12 C s
52 -5.260380 2 C px 266 -4.347807 12 C px
Vector 205 Occ=0.000000D+00 E= 1.106875D+00
MO Center= 8.4D-01, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.769204 2 C s 226 -5.427284 10 C s
265 -5.425206 12 C s 329 4.530607 15 C s
54 3.470172 2 C pz 333 3.249525 15 C s
53 -3.023598 2 C py 70 2.940972 3 H s
451 -2.695695 24 H s 47 -2.205774 2 C s
Vector 206 Occ=0.000000D+00 E= 1.110871D+00
MO Center= 8.6D-01, -4.0D-02, 8.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 32.792425 10 C s 261 -32.805445 12 C s
86 30.379312 4 C s 183 -30.366237 8 C s
125 -18.575318 6 C s 154 18.563876 7 C s
304 -15.106773 14 C s 362 15.109149 16 C s
300 11.239952 14 C s 358 -11.249960 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131836D+00
MO Center= 7.6D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.266946 14 C s 358 -9.270806 16 C s
222 6.743730 10 C s 261 -6.739992 12 C s
304 -5.677270 14 C s 362 5.678336 16 C s
125 -4.298230 6 C s 154 4.291153 7 C s
93 -3.932495 4 C pz 189 -3.824771 8 C py
Vector 208 Occ=0.000000D+00 E= 1.139092D+00
MO Center= 2.4D-01, -4.7D-01, 5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -10.180540 15 C s 300 9.706328 14 C s
358 9.693495 16 C s 125 7.021181 6 C s
154 7.043606 7 C s 51 -3.482016 2 C s
22 2.910808 1 Cl s 325 2.631624 15 C s
261 -2.491682 12 C s 222 -2.476207 10 C s
Vector 209 Occ=0.000000D+00 E= 1.159386D+00
MO Center= 8.2D-01, -4.3D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.325561 6 C s 154 -13.326609 7 C s
86 -10.078485 4 C s 183 10.090345 8 C s
89 -4.855123 4 C pz 185 -4.847280 8 C py
304 3.883390 14 C s 362 -3.894859 16 C s
157 3.762225 7 C pz 264 3.728698 12 C pz
Vector 210 Occ=0.000000D+00 E= 1.161769D+00
MO Center= 8.6D-01, -2.2D-01, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.535930 2 C s 226 -9.078217 10 C s
265 -9.077231 12 C s 333 4.366378 15 C s
266 3.360968 12 C px 227 3.296917 10 C px
54 3.280353 2 C pz 300 2.824269 14 C s
53 -2.806859 2 C py 358 2.818704 16 C s
Vector 211 Occ=0.000000D+00 E= 1.173900D+00
MO Center= 1.1D+00, -4.0D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.361547 14 C s 358 8.360648 16 C s
47 7.800490 2 C s 329 -3.744356 15 C s
222 -3.532121 10 C s 261 -3.535211 12 C s
125 -3.388270 6 C s 154 -3.382326 7 C s
43 -2.636268 2 C s 330 -2.401383 15 C px
Vector 212 Occ=0.000000D+00 E= 1.188441D+00
MO Center= 2.6D-01, -1.0D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.017930 10 C px 262 -3.923608 12 C px
125 3.827410 6 C s 154 -3.824455 7 C s
155 -3.818031 7 C px 126 3.692293 6 C px
87 -3.181342 4 C px 184 3.191449 8 C px
128 2.865461 6 C pz 300 -2.776985 14 C s
Vector 213 Occ=0.000000D+00 E= 1.192547D+00
MO Center= 9.7D-01, -1.9D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.526819 10 C s 261 -14.514895 12 C s
86 11.178611 4 C s 183 -11.193721 8 C s
125 -10.988705 6 C s 154 10.995598 7 C s
300 10.487236 14 C s 358 -10.485348 16 C s
304 -6.223669 14 C s 362 6.221731 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204836D+00
MO Center= 2.6D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.898354 2 C s 226 -11.678227 10 C s
265 -11.672824 12 C s 86 -9.360885 4 C s
183 -9.370636 8 C s 333 6.073916 15 C s
222 5.768430 10 C s 261 5.741788 12 C s
300 4.967317 14 C s 358 4.962378 16 C s
Vector 215 Occ=0.000000D+00 E= 1.217630D+00
MO Center= 1.2D+00, -1.8D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.006268 10 C s 261 -23.004000 12 C s
86 14.636598 4 C s 183 -14.634916 8 C s
300 12.962796 14 C s 358 -12.984399 16 C s
125 -9.555868 6 C s 154 9.554407 7 C s
304 -7.185105 14 C s 362 7.191191 16 C s
Vector 216 Occ=0.000000D+00 E= 1.229522D+00
MO Center= 1.6D+00, -3.3D-02, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.317124 2 C s 300 9.373077 14 C s
358 9.418811 16 C s 47 -8.563425 2 C s
226 -8.199954 10 C s 265 -8.232168 12 C s
333 7.041697 15 C s 261 -6.389928 12 C s
222 -6.317838 10 C s 86 4.018874 4 C s
Vector 217 Occ=0.000000D+00 E= 1.229768D+00
MO Center= 8.1D-01, 1.1D-01, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -6.620550 7 C s 125 6.586179 6 C s
222 5.910778 10 C s 261 -5.817573 12 C s
304 -4.593310 14 C s 362 4.604845 16 C s
129 -3.193267 6 C s 158 3.206601 7 C s
264 -3.001922 12 C pz 229 -2.984091 10 C pz
Vector 218 Occ=0.000000D+00 E= 1.231606D+00
MO Center= 8.2D-01, -1.5D-01, 2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.629258 4 C s 183 15.608403 8 C s
51 14.172728 2 C s 222 -12.103794 10 C s
261 -12.136143 12 C s 300 8.744255 14 C s
358 8.723837 16 C s 226 -7.035819 10 C s
265 -7.029335 12 C s 333 6.846320 15 C s
Vector 219 Occ=0.000000D+00 E= 1.243462D+00
MO Center= 6.4D-01, -4.0D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -14.948195 6 C s 154 14.937743 7 C s
86 14.070828 4 C s 183 -14.065954 8 C s
304 -6.557365 14 C s 362 6.579380 16 C s
222 5.746292 10 C s 261 -5.713255 12 C s
266 5.318404 12 C px 227 -5.244258 10 C px
Vector 220 Occ=0.000000D+00 E= 1.243919D+00
MO Center= 1.6D+00, -3.0D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.000470 15 C s 47 6.753733 2 C s
300 -6.517692 14 C s 358 -6.544052 16 C s
51 -4.846820 2 C s 332 -4.273253 15 C pz
331 3.786664 15 C py 451 -3.343772 24 H s
6 2.613538 1 Cl s 48 2.592651 2 C px
Vector 221 Occ=0.000000D+00 E= 1.256013D+00
MO Center= 3.2D-01, -3.1D-01, 3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.802494 6 C s 154 -14.796904 7 C s
222 -8.909792 10 C s 261 8.912807 12 C s
127 6.003734 6 C py 157 5.880442 7 C pz
86 -5.343023 4 C s 183 5.339844 8 C s
300 -3.982982 14 C s 358 3.978950 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261374D+00
MO Center= 5.2D-01, -3.1D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.597229 10 C s 261 -16.623620 12 C s
125 9.227187 6 C s 154 -9.207838 7 C s
300 7.477520 14 C s 358 -7.506392 16 C s
86 -7.163796 4 C s 183 7.133498 8 C s
90 4.722050 4 C s 187 -4.696497 8 C s
Vector 223 Occ=0.000000D+00 E= 1.263291D+00
MO Center= 7.6D-01, -1.1D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.227380 15 C s 51 7.950619 2 C s
22 -5.756054 1 Cl s 333 5.673427 15 C s
265 -4.401091 12 C s 226 -4.360574 10 C s
52 -4.114230 2 C px 54 4.023144 2 C pz
53 -3.680699 2 C py 6 -3.228467 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.280269D+00
MO Center= 2.3D-01, -3.8D-01, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.308888 4 C s 183 9.317549 8 C s
129 -6.829482 6 C s 158 -6.831860 7 C s
333 5.076467 15 C s 125 -4.237391 6 C s
154 -4.249135 7 C s 89 3.626210 4 C pz
334 -3.622221 15 C px 185 -3.570800 8 C py
Vector 225 Occ=0.000000D+00 E= 1.294061D+00
MO Center= 7.5D-01, -8.4D-03, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.165515 6 C s 154 -7.160955 7 C s
300 6.278156 14 C s 358 -6.264697 16 C s
222 5.344143 10 C s 261 -5.347520 12 C s
304 -4.245589 14 C s 362 4.244731 16 C s
306 -2.391018 14 C py 365 -2.329554 16 C pz
Vector 226 Occ=0.000000D+00 E= 1.300062D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.076846 2 C s 86 -8.178366 4 C s
183 -8.183126 8 C s 50 5.371397 2 C pz
125 4.585431 6 C s 154 4.597614 7 C s
49 -4.542885 2 C py 48 4.464496 2 C px
43 -4.018326 2 C s 185 3.396826 8 C py
Vector 227 Occ=0.000000D+00 E= 1.312372D+00
MO Center= 5.3D-01, -3.1D-01, 3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.281901 2 C s 226 -9.671812 10 C s
265 -9.672611 12 C s 129 -6.436912 6 C s
158 -6.436512 7 C s 90 5.828916 4 C s
187 5.831938 8 C s 47 5.726926 2 C s
266 4.522314 12 C px 227 4.399915 10 C px
Vector 228 Occ=0.000000D+00 E= 1.318407D+00
MO Center= 1.1D+00, -2.4D-02, 7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.769908 10 C s 261 -7.781298 12 C s
263 -7.514009 12 C py 225 -7.291562 10 C pz
300 -6.574318 14 C s 358 6.585051 16 C s
304 -5.731976 14 C s 362 5.730973 16 C s
126 4.304636 6 C px 155 -4.287448 7 C px
Vector 229 Occ=0.000000D+00 E= 1.325753D+00
MO Center= 1.0D+00, -4.1D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.170884 14 C s 358 9.178666 16 C s
51 8.864342 2 C s 226 -6.214987 10 C s
265 -6.213442 12 C s 329 -5.149021 15 C s
301 -4.370144 14 C px 359 -4.364795 16 C px
47 -4.330389 2 C s 125 4.146866 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326244D+00
MO Center= 9.6D-01, -1.5D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.437852 4 C s 183 -8.440165 8 C s
304 -7.931466 14 C s 362 7.929541 16 C s
222 7.624089 10 C s 261 -7.637743 12 C s
88 3.824108 4 C py 300 3.727741 14 C s
358 -3.711637 16 C s 186 3.660891 8 C pz
Vector 231 Occ=0.000000D+00 E= 1.343595D+00
MO Center= 7.0D-01, -1.0D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.674276 2 C s 333 13.373757 15 C s
226 -12.430620 10 C s 265 -12.433648 12 C s
329 11.455976 15 C s 22 -8.715253 1 Cl s
52 -7.223823 2 C px 47 6.677981 2 C s
300 -6.275754 14 C s 358 -6.286896 16 C s
Vector 232 Occ=0.000000D+00 E= 1.352297D+00
MO Center= 6.8D-01, 6.1D-02, -4.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.645069 2 C s 226 -13.396841 10 C s
265 -13.400067 12 C s 51 10.504267 2 C s
333 5.931659 15 C s 329 5.444693 15 C s
125 -4.946895 6 C s 154 -4.951254 7 C s
48 4.467036 2 C px 227 3.546500 10 C px
Vector 233 Occ=0.000000D+00 E= 1.358046D+00
MO Center= -1.7D-01, -1.2D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.494835 4 C s 183 -15.492094 8 C s
300 -7.742750 14 C s 358 7.734860 16 C s
189 5.136993 8 C py 93 4.969520 4 C pz
267 -4.575055 12 C py 223 -4.531497 10 C px
125 -4.468104 6 C s 128 4.476937 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360483D+00
MO Center= 1.5D-01, 4.2D-03, 1.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.376960 14 C s 358 4.378149 16 C s
86 4.257302 4 C s 183 -4.261494 8 C s
262 3.185678 12 C px 361 -3.176606 16 C pz
302 -3.073219 14 C py 223 -3.033741 10 C px
132 2.740679 6 C pz 224 -2.715164 10 C py
Vector 235 Occ=0.000000D+00 E= 1.378430D+00
MO Center= -1.5D-01, -1.7D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.579917 2 C s 51 -17.342121 2 C s
129 9.010012 6 C s 158 9.008680 7 C s
43 -8.405266 2 C s 86 -5.192885 4 C s
183 -5.192453 8 C s 90 -5.066353 4 C s
187 -5.067869 8 C s 64 -4.836983 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386129D+00
MO Center= 9.1D-01, 6.3D-03, 3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.578874 2 C s 300 -12.187515 14 C s
358 -12.189709 16 C s 329 10.644205 15 C s
51 7.151765 2 C s 86 -6.584223 4 C s
183 -6.567198 8 C s 129 -5.308282 6 C s
158 -5.298510 7 C s 48 5.202651 2 C px
Vector 237 Occ=0.000000D+00 E= 1.392510D+00
MO Center= 6.7D-01, -2.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.187924 10 C s 261 -18.171999 12 C s
86 17.432220 4 C s 183 -17.464427 8 C s
304 -13.170793 14 C s 362 13.171454 16 C s
224 -6.967271 10 C py 264 -6.680052 12 C pz
159 -6.493943 7 C px 130 6.433588 6 C px
Vector 238 Occ=0.000000D+00 E= 1.393730D+00
MO Center= 3.8D-01, -3.5D-01, 4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.503197 15 C s 300 -10.137249 14 C s
358 -10.115335 16 C s 125 -8.834253 6 C s
154 -8.817253 7 C s 86 7.026313 4 C s
183 6.962731 8 C s 226 -6.243177 10 C s
265 -6.247659 12 C s 333 6.241475 15 C s
Vector 239 Occ=0.000000D+00 E= 1.403760D+00
MO Center= 8.7D-01, -2.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.794037 4 C s 183 -13.797648 8 C s
304 -11.731516 14 C s 362 11.728126 16 C s
90 -7.933360 4 C s 187 7.934552 8 C s
125 -6.926008 6 C s 154 6.949553 7 C s
300 -6.732573 14 C s 358 6.766144 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418312D+00
MO Center= 8.4D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.357347 8 C s 86 5.315088 4 C s
329 4.851397 15 C s 47 -4.226506 2 C s
51 -3.502413 2 C s 129 3.210416 6 C s
158 3.213277 7 C s 332 -2.934019 15 C pz
125 -2.746016 6 C s 154 -2.635772 7 C s
Vector 241 Occ=0.000000D+00 E= 1.419083D+00
MO Center= 7.7D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.024715 6 C s 154 -11.058641 7 C s
186 4.888291 8 C pz 88 4.858613 4 C py
86 4.581047 4 C s 183 -4.534595 8 C s
222 4.220775 10 C s 261 -4.209609 12 C s
155 -3.435894 7 C px 126 3.402819 6 C px
Vector 242 Occ=0.000000D+00 E= 1.432373D+00
MO Center= 5.8D-01, -6.6D-02, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.393505 10 C s 261 -9.396932 12 C s
86 -7.904354 4 C s 183 7.892842 8 C s
300 5.995819 14 C s 358 -5.983090 16 C s
154 5.914744 7 C s 125 -5.883756 6 C s
88 -5.438424 4 C py 186 -5.162848 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437188D+00
MO Center= 5.7D-01, -1.4D-02, 3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.562347 1 Cl s 125 6.010877 6 C s
154 5.977831 7 C s 52 5.366759 2 C px
51 -3.102713 2 C s 89 -2.897764 4 C pz
226 -2.870213 10 C s 265 -2.883497 12 C s
185 2.847071 8 C py 47 2.568270 2 C s
Vector 244 Occ=0.000000D+00 E= 1.439698D+00
MO Center= 7.0D-01, 1.1D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.330381 14 C s 358 5.337124 16 C s
51 5.265958 2 C s 329 -4.878174 15 C s
125 -4.326007 6 C s 154 -4.332099 7 C s
43 3.303740 2 C s 47 -3.165303 2 C s
52 2.864810 2 C px 451 2.663140 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451107D+00
MO Center= 7.7D-01, -7.1D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.208908 15 C s 86 11.011543 4 C s
183 11.007519 8 C s 47 -5.710595 2 C s
334 -5.442056 15 C px 222 -4.841029 10 C s
261 -4.837044 12 C s 330 -4.538858 15 C px
226 4.496416 10 C s 265 4.498092 12 C s
Vector 246 Occ=0.000000D+00 E= 1.453803D+00
MO Center= 1.6D-01, -3.5D-01, 4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.830508 14 C s 358 8.847177 16 C s
125 8.221415 6 C s 154 -8.211562 7 C s
157 4.185681 7 C pz 127 3.939262 6 C py
87 3.516464 4 C px 184 -3.490883 8 C px
159 3.240175 7 C px 130 -3.197976 6 C px
Vector 247 Occ=0.000000D+00 E= 1.463555D+00
MO Center= 7.5D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.604421 12 C px 227 6.516389 10 C px
92 5.783606 4 C py 190 5.690146 8 C pz
365 5.522035 16 C pz 306 5.137877 14 C py
125 4.432910 6 C s 154 -4.427855 7 C s
228 4.285308 10 C py 268 4.285535 12 C pz
Vector 248 Occ=0.000000D+00 E= 1.474254D+00
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.525520 6 C s 154 -11.528155 7 C s
159 -7.461018 7 C px 130 7.371598 6 C px
91 -5.675302 4 C px 188 5.595451 8 C px
228 -4.121951 10 C py 268 -3.998623 12 C pz
380 -3.692352 17 H s 400 3.695821 19 H s
Vector 249 Occ=0.000000D+00 E= 1.480440D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.332482 2 C s 333 10.979993 15 C s
52 -6.926688 2 C px 22 -6.088517 1 Cl s
125 6.093202 6 C s 154 6.054708 7 C s
222 -5.480004 10 C s 261 -5.493745 12 C s
43 -4.638073 2 C s 334 -4.377121 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488614D+00
MO Center= 5.3D-01, -1.8D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.968474 2 C s 226 -11.518678 10 C s
265 -11.521710 12 C s 333 10.146296 15 C s
329 9.498105 15 C s 47 8.498124 2 C s
54 4.018135 2 C pz 300 3.903201 14 C s
222 -3.877198 10 C s 358 3.886810 16 C s
Vector 251 Occ=0.000000D+00 E= 1.493783D+00
MO Center= 3.3D-01, -4.3D-02, 6.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 24.957896 6 C s 154 -24.975554 7 C s
222 15.257834 10 C s 261 -15.213046 12 C s
300 -14.340294 14 C s 358 14.373701 16 C s
121 -6.026215 6 C s 150 6.039892 7 C s
296 4.824181 14 C s 354 -4.840506 16 C s
Vector 252 Occ=0.000000D+00 E= 1.494926D+00
MO Center= 6.6D-01, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.936850 4 C s 183 14.900363 8 C s
47 -10.698099 2 C s 261 -10.501384 12 C s
222 -10.352835 10 C s 129 -6.943525 6 C s
158 -6.930165 7 C s 51 4.654381 2 C s
82 -3.559952 4 C s 179 -3.550947 8 C s
Vector 253 Occ=0.000000D+00 E= 1.501495D+00
MO Center= 1.8D-01, -3.1D-01, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.441627 10 C s 261 -17.410963 12 C s
125 9.957360 6 C s 154 -9.968748 7 C s
183 -9.349790 8 C s 86 9.261635 4 C s
304 -8.696542 14 C s 362 8.684686 16 C s
224 -6.514439 10 C py 264 -6.318561 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504044D+00
MO Center= 9.0D-01, -2.6D-01, 3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.720257 2 C s 22 -8.709931 1 Cl s
333 8.531819 15 C s 226 -8.145012 10 C s
265 -8.146979 12 C s 129 -6.315185 6 C s
158 -6.318827 7 C s 90 6.234797 4 C s
187 6.234324 8 C s 52 -4.877955 2 C px
Vector 255 Occ=0.000000D+00 E= 1.516168D+00
MO Center= 4.0D-01, -1.4D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.102648 15 C s 222 9.934186 10 C s
261 9.877056 12 C s 300 -9.766653 14 C s
358 -9.756445 16 C s 329 7.929612 15 C s
52 -4.070935 2 C px 226 -4.074858 10 C s
265 -4.073204 12 C s 266 -3.915745 12 C px
Vector 256 Occ=0.000000D+00 E= 1.518515D+00
MO Center= 3.1D-01, -3.0D-01, 3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.925509 10 C s 261 -10.956380 12 C s
262 5.695223 12 C px 304 -5.639918 14 C s
362 5.624745 16 C s 223 -5.542278 10 C px
86 5.512826 4 C s 183 -5.533032 8 C s
159 -3.979266 7 C px 130 3.867480 6 C px
Vector 257 Occ=0.000000D+00 E= 1.537135D+00
MO Center= 7.6D-01, 1.8D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.274284 4 C s 183 12.252720 8 C s
300 -8.621399 14 C s 358 -8.606831 16 C s
47 7.052343 2 C s 329 6.578622 15 C s
51 -6.388471 2 C s 22 6.283474 1 Cl s
52 5.196661 2 C px 54 -4.385335 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.552005D+00
MO Center= 4.6D-01, -1.4D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.857752 10 C s 261 -13.915144 12 C s
304 -7.147662 14 C s 362 7.158809 16 C s
86 6.876858 4 C s 183 -6.867959 8 C s
185 3.119177 8 C py 89 3.048797 4 C pz
229 -3.026383 10 C pz 159 -2.891247 7 C px
Vector 259 Occ=0.000000D+00 E= 1.555772D+00
MO Center= 1.2D+00, -2.0D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.148972 2 C s 329 11.803307 15 C s
226 -10.649448 10 C s 265 -10.662310 12 C s
222 10.280820 10 C s 261 10.257398 12 C s
22 -9.651156 1 Cl s 52 -6.910781 2 C px
333 6.913685 15 C s 268 -5.871740 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.561570D+00
MO Center= 6.8D-01, -1.4D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.486096 2 C s 47 8.106401 2 C s
226 -7.427040 10 C s 265 -7.424305 12 C s
129 -6.310775 6 C s 158 -6.311073 7 C s
329 -5.840319 15 C s 90 5.733477 4 C s
187 5.732843 8 C s 52 5.639547 2 C px
Vector 261 Occ=0.000000D+00 E= 1.566631D+00
MO Center= 1.2D+00, -6.7D-03, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.854613 10 C s 261 -17.836550 12 C s
125 13.903708 6 C s 154 -13.910099 7 C s
226 -7.338366 10 C s 265 7.320913 12 C s
90 7.099445 4 C s 187 -7.096225 8 C s
300 6.713703 14 C s 358 -6.719361 16 C s
Vector 262 Occ=0.000000D+00 E= 1.573666D+00
MO Center= 1.1D+00, -2.8D-01, 3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.614320 2 C s 129 -9.860115 6 C s
158 -9.862253 7 C s 333 8.651944 15 C s
334 -8.692126 15 C px 86 -5.606289 4 C s
183 -5.609164 8 C s 47 5.137720 2 C s
22 -4.777685 1 Cl s 222 -4.786079 10 C s
Vector 263 Occ=0.000000D+00 E= 1.590130D+00
MO Center= 5.8D-01, -1.6D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.199091 4 C s 183 10.181238 8 C s
22 -8.747887 1 Cl s 52 -8.544172 2 C px
333 7.473583 15 C s 334 -6.519913 15 C px
47 6.442425 2 C s 129 -4.751822 6 C s
158 -4.761371 7 C s 43 -4.595297 2 C s
Vector 264 Occ=0.000000D+00 E= 1.597283D+00
MO Center= 1.4D+00, 3.4D-02, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.592966 6 C s 154 -8.598806 7 C s
268 -7.222697 12 C pz 228 -7.151333 10 C py
222 -5.725234 10 C s 261 5.716302 12 C s
129 -5.451798 6 C s 158 5.453061 7 C s
86 -5.223760 4 C s 183 5.241697 8 C s
Vector 265 Occ=0.000000D+00 E= 1.609894D+00
MO Center= 1.8D-01, -3.0D-01, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.601554 2 C s 86 -15.190278 4 C s
183 -15.197994 8 C s 300 4.993488 14 C s
358 4.989541 16 C s 329 -4.790574 15 C s
88 -4.209956 4 C py 43 -3.974147 2 C s
186 3.792517 8 C pz 82 3.690685 4 C s
Vector 266 Occ=0.000000D+00 E= 1.624733D+00
MO Center= 6.4D-01, 1.1D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -12.276376 15 C s 300 11.267042 14 C s
358 11.265324 16 C s 125 7.384536 6 C s
154 7.328635 7 C s 129 6.621769 6 C s
51 -6.572017 2 C s 158 6.587454 7 C s
47 6.073525 2 C s 86 -5.908704 4 C s
Vector 267 Occ=0.000000D+00 E= 1.625355D+00
MO Center= 7.1D-01, -7.0D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.815434 10 C s 261 -13.792168 12 C s
304 -9.702808 14 C s 362 9.697683 16 C s
86 9.050527 4 C s 183 -9.081684 8 C s
154 3.824597 7 C s 125 -3.762559 6 C s
262 3.143006 12 C px 223 -3.077851 10 C px
Vector 268 Occ=0.000000D+00 E= 1.627774D+00
MO Center= -1.0D-01, -2.8D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.190773 8 C py 93 6.836417 4 C pz
158 -6.662739 7 C s 304 6.661511 14 C s
362 -6.658433 16 C s 129 6.622524 6 C s
90 6.259814 4 C s 187 -6.237942 8 C s
226 -6.198381 10 C s 265 6.196077 12 C s
Vector 269 Occ=0.000000D+00 E= 1.637143D+00
MO Center= 7.9D-01, -2.0D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.290596 4 C s 183 13.300301 8 C s
47 -11.882359 2 C s 333 11.249141 15 C s
226 -6.670930 10 C s 265 -6.671115 12 C s
329 -5.477038 15 C s 51 3.893307 2 C s
325 3.882623 15 C s 43 3.810650 2 C s
Vector 270 Occ=0.000000D+00 E= 1.655201D+00
MO Center= 2.1D-01, -5.3D-02, 7.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.344089 4 C s 183 -15.351479 8 C s
125 -10.735838 6 C s 154 10.738730 7 C s
222 -9.469467 10 C s 261 9.469100 12 C s
189 -6.373820 8 C py 93 -6.183892 4 C pz
264 4.892098 12 C pz 224 4.344825 10 C py
Vector 271 Occ=0.000000D+00 E= 1.657467D+00
MO Center= 1.5D+00, -4.6D-01, 5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.354938 2 C s 86 -9.519847 4 C s
183 -9.527662 8 C s 22 4.674073 1 Cl s
52 4.594866 2 C px 51 -4.340058 2 C s
329 4.238287 15 C s 129 3.747656 6 C s
158 3.741782 7 C s 333 3.359248 15 C s
Vector 272 Occ=0.000000D+00 E= 1.666654D+00
MO Center= 6.7D-01, -1.4D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.582710 10 C s 261 -26.577593 12 C s
86 22.201863 4 C s 183 -22.211957 8 C s
304 -11.009715 14 C s 362 11.010338 16 C s
224 -5.757782 10 C py 218 -5.651458 10 C s
257 5.649422 12 C s 262 5.483333 12 C px
Vector 273 Occ=0.000000D+00 E= 1.672391D+00
MO Center= 8.6D-01, -1.4D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.487484 15 C s 226 -8.446087 10 C s
265 -8.448878 12 C s 329 8.349450 15 C s
86 7.729255 4 C s 183 7.720218 8 C s
129 4.552341 6 C s 158 4.555283 7 C s
300 -3.935862 14 C s 358 -3.920993 16 C s
Vector 274 Occ=0.000000D+00 E= 1.701868D+00
MO Center= 9.3D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.311764 10 C s 261 -26.384694 12 C s
300 14.651705 14 C s 358 -14.433331 16 C s
86 8.168768 4 C s 183 -8.120935 8 C s
268 6.863009 12 C pz 228 6.068421 10 C py
227 -6.036309 10 C px 266 5.989727 12 C px
Vector 275 Occ=0.000000D+00 E= 1.702940D+00
MO Center= 5.9D-01, -1.7D-03, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.626840 15 C s 358 -11.716272 16 C s
47 11.525589 2 C s 300 -11.439553 14 C s
265 10.355662 12 C s 226 10.256735 10 C s
125 -8.407561 6 C s 154 -8.348580 7 C s
51 -8.052292 2 C s 333 -7.325034 15 C s
Vector 276 Occ=0.000000D+00 E= 1.709513D+00
MO Center= -6.7D-02, -8.7D-02, 9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.439554 4 C s 183 15.438254 8 C s
329 8.054353 15 C s 22 7.618597 1 Cl s
47 -6.905574 2 C s 52 6.822698 2 C px
333 -5.411457 15 C s 82 -3.878796 4 C s
179 -3.880364 8 C s 222 3.751441 10 C s
Vector 277 Occ=0.000000D+00 E= 1.728732D+00
MO Center= 1.3D+00, -3.3D-01, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.503422 14 C s 362 -10.501610 16 C s
222 -6.933163 10 C s 261 6.923690 12 C s
90 5.756871 4 C s 187 -5.762709 8 C s
125 3.748655 6 C s 154 -3.751238 7 C s
129 3.520648 6 C s 158 -3.511179 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740548D+00
MO Center= 3.8D-01, -5.6D-02, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.357587 6 C s 154 -11.354718 7 C s
222 -8.022194 10 C s 261 8.035785 12 C s
304 6.542836 14 C s 362 -6.543226 16 C s
263 4.613217 12 C py 225 4.543176 10 C pz
86 -4.241682 4 C s 183 4.226300 8 C s
Vector 279 Occ=0.000000D+00 E= 1.780392D+00
MO Center= 2.9D-01, -1.9D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 17.200786 2 C s 329 -13.472703 15 C s
86 -11.316689 4 C s 183 -11.349486 8 C s
222 7.911870 10 C s 300 7.950348 14 C s
261 7.905097 12 C s 358 7.933081 16 C s
50 4.472388 2 C pz 330 4.471103 15 C px
Vector 280 Occ=0.000000D+00 E= 1.782251D+00
MO Center= 4.6D-01, -6.5D-02, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.715699 4 C s 183 -26.664948 8 C s
125 -22.405967 6 C s 154 22.406459 7 C s
222 18.694549 10 C s 261 -18.729988 12 C s
300 17.253265 14 C s 358 -17.254638 16 C s
304 -12.659329 14 C s 362 12.662667 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798814D+00
MO Center= -9.6D-02, -1.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 20.354239 4 C s 183 20.429976 8 C s
51 -17.128229 2 C s 47 -15.181686 2 C s
222 -14.641559 10 C s 261 -14.581100 12 C s
129 8.624986 6 C s 158 8.648467 7 C s
329 5.881187 15 C s 90 -5.610178 4 C s
Vector 282 Occ=0.000000D+00 E= 1.812491D+00
MO Center= 1.1D+00, -1.7D-01, 2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -7.407109 12 C s 51 7.319555 2 C s
226 -7.332117 10 C s 183 6.038084 8 C s
333 5.743504 15 C s 86 5.445849 4 C s
125 -5.174912 6 C s 154 -5.185854 7 C s
449 -3.054337 24 H s 47 -2.804628 2 C s
Vector 283 Occ=0.000000D+00 E= 1.812983D+00
MO Center= 2.7D-01, -1.7D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 24.556652 4 C s 183 -24.376468 8 C s
222 12.492909 10 C s 261 -12.527924 12 C s
304 -9.297550 14 C s 362 9.298678 16 C s
185 6.651136 8 C py 89 6.320710 4 C pz
82 -6.183731 4 C s 179 6.122235 8 C s
Vector 284 Occ=0.000000D+00 E= 1.824478D+00
MO Center= 5.3D-01, -2.4D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.670234 4 C s 183 -35.692262 8 C s
125 -19.635063 6 C s 154 19.638087 7 C s
222 17.904432 10 C s 261 -17.880362 12 C s
304 -15.346970 14 C s 362 15.352772 16 C s
82 -9.955291 4 C s 179 9.961260 8 C s
Vector 285 Occ=0.000000D+00 E= 1.843528D+00
MO Center= 6.4D-01, -1.5D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.952212 4 C s 300 -7.907002 14 C s
183 7.852828 8 C s 358 -7.753435 16 C s
329 6.376154 15 C s 125 -5.058265 6 C s
154 -4.930471 7 C s 333 -4.576999 15 C s
226 3.751157 10 C s 296 3.693228 14 C s
Vector 286 Occ=0.000000D+00 E= 1.845085D+00
MO Center= 6.9D-01, -1.4D-02, 4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 35.487952 10 C s 261 -35.517160 12 C s
218 -12.131230 10 C s 257 12.139589 12 C s
264 -9.568907 12 C pz 224 -9.270979 10 C py
241 -8.144933 10 C dzz 358 -8.080643 16 C s
278 7.952194 12 C dyy 300 7.932526 14 C s
Vector 287 Occ=0.000000D+00 E= 1.855605D+00
MO Center= 2.4D-02, 9.5D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.977404 10 C s 261 22.013996 12 C s
47 15.651280 2 C s 86 -12.464625 4 C s
183 -12.433790 8 C s 300 -11.248520 14 C s
358 -11.237066 16 C s 6 9.045502 1 Cl s
218 -7.744997 10 C s 257 -7.752551 12 C s
Vector 288 Occ=0.000000D+00 E= 1.897926D+00
MO Center= 1.1D+00, -1.2D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.509430 15 C s 300 -14.829245 14 C s
358 -14.877789 16 C s 47 14.097528 2 C s
86 -9.544246 4 C s 183 -9.529503 8 C s
51 -8.692637 2 C s 125 6.145578 6 C s
154 6.085103 7 C s 325 -5.772863 15 C s
Vector 289 Occ=0.000000D+00 E= 1.903108D+00
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.200429 10 C s 261 -21.175541 12 C s
300 15.620735 14 C s 358 -15.599965 16 C s
125 14.884355 6 C s 154 -14.913947 7 C s
296 -5.681504 14 C s 354 5.678004 16 C s
304 -5.333415 14 C s 362 5.328096 16 C s
Vector 290 Occ=0.000000D+00 E= 1.932531D+00
MO Center= 2.4D-01, 1.1D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.732516 15 C s 300 -18.219599 14 C s
358 -18.211081 16 C s 51 11.898078 2 C s
47 10.197029 2 C s 226 -9.069765 10 C s
265 -9.074214 12 C s 325 -8.829617 15 C s
6 -8.134026 1 Cl s 222 6.771039 10 C s
Vector 291 Occ=0.000000D+00 E= 1.958614D+00
MO Center= 9.0D-01, -3.8D-02, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.108149 10 C s 261 -34.095560 12 C s
86 13.291703 4 C s 183 -13.289154 8 C s
304 -11.887158 14 C s 362 11.891562 16 C s
218 -8.817199 10 C s 257 8.813079 12 C s
224 -7.333802 10 C py 236 -6.980696 10 C dxx
Vector 292 Occ=0.000000D+00 E= 1.986142D+00
MO Center= -9.4D-01, 1.7D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 27.045976 4 C s 183 27.049323 8 C s
47 -14.286223 2 C s 6 11.551303 1 Cl s
329 10.888465 15 C s 82 -9.707218 4 C s
179 -9.710327 8 C s 300 -6.707385 14 C s
358 -6.706511 16 C s 185 -6.240125 8 C py
Vector 293 Occ=0.000000D+00 E= 2.003215D+00
MO Center= 3.8D-01, -1.1D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.028787 10 C s 261 -23.002587 12 C s
125 18.002793 6 C s 154 -17.986545 7 C s
300 10.329550 14 C s 358 -10.325302 16 C s
86 -9.596438 4 C s 183 9.511972 8 C s
224 -6.128078 10 C py 264 -5.987579 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.016839D+00
MO Center= -7.8D-02, -5.3D-02, 5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 36.863013 4 C s 183 36.892009 8 C s
47 -13.637615 2 C s 82 -12.837756 4 C s
179 -12.847436 8 C s 222 -11.780918 10 C s
261 -11.824849 12 C s 185 -10.258457 8 C py
89 9.632706 4 C pz 125 -9.168167 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041165D+00
MO Center= 5.6D-02, -6.4D-02, 7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.300456 4 C s 183 -17.241681 8 C s
222 16.994578 10 C s 261 -17.012925 12 C s
125 -8.444039 6 C s 154 8.429964 7 C s
304 -8.061177 14 C s 362 8.060582 16 C s
185 6.521878 8 C py 89 6.188869 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.085423D+00
MO Center= 4.5D-01, -7.4D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.113096 10 C s 261 19.068058 12 C s
226 -10.319748 10 C s 265 -10.310249 12 C s
218 -8.980863 10 C s 257 -8.971883 12 C s
51 7.666864 2 C s 22 6.350406 1 Cl s
6 -6.219952 1 Cl s 280 -6.109299 12 C dzz
Vector 297 Occ=0.000000D+00 E= 2.124466D+00
MO Center= 2.6D-01, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 43.785300 4 C s 183 -43.798239 8 C s
125 -34.931200 6 C s 154 34.936089 7 C s
222 25.930409 10 C s 261 -25.951119 12 C s
304 -19.562981 14 C s 362 19.561736 16 C s
185 12.018732 8 C py 89 11.756461 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187609D+00
MO Center= 3.2D-01, -7.9D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.087578 6 C s 154 -10.089217 7 C s
300 9.017929 14 C s 358 -9.021759 16 C s
107 5.226518 5 H s 204 -5.226099 9 H s
222 4.189739 10 C s 261 -4.185228 12 C s
200 4.115179 8 C dyy 243 3.913766 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416461D+00
MO Center= -2.7D+00, 5.9D-01, -7.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.777348 4 C s 183 -9.781111 8 C s
222 6.474175 10 C s 261 -6.472853 12 C s
185 3.436532 8 C py 125 -3.391232 6 C s
154 3.391676 7 C s 304 -3.324974 14 C s
362 3.325747 16 C s 89 3.293697 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452719D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.694367 2 C s 51 -3.649968 2 C s
70 -2.620196 3 H s 22 2.534641 1 Cl s
86 -2.544910 4 C s 183 -2.543443 8 C s
54 -2.361904 2 C pz 43 -2.282761 2 C s
53 2.112165 2 C py 48 1.789504 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509666D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.105487 2 C s 125 -4.022031 6 C s
154 -4.021645 7 C s 86 3.589529 4 C s
183 3.584938 8 C s 129 -2.486807 6 C s
158 -2.487952 7 C s 47 2.298837 2 C s
52 1.981684 2 C px 30 1.798562 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.538126D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.513580 10 C s 261 -12.512981 12 C s
86 10.701041 4 C s 183 -10.705751 8 C s
125 6.042999 6 C s 154 -6.041724 7 C s
90 3.850282 4 C s 187 -3.850070 8 C s
129 3.549000 6 C s 158 -3.546830 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589456D+00
MO Center= -2.4D+00, 4.8D-01, -6.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.632081 1 Cl s 52 7.630907 2 C px
129 4.738743 6 C s 158 4.739251 7 C s
51 -4.476897 2 C s 90 -2.916011 4 C s
187 -2.916042 8 C s 226 -2.667569 10 C s
265 -2.668195 12 C s 93 -2.204097 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667210D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.147534 4 C s 183 -8.150287 8 C s
185 3.619485 8 C py 89 3.508913 4 C pz
82 -2.899843 4 C s 179 2.900974 8 C s
304 -2.722174 14 C s 362 2.722553 16 C s
100 -1.893796 4 C dxx 125 -1.895289 6 C s
Vector 305 Occ=0.000000D+00 E= 2.736581D+00
MO Center= -1.5D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.586168 2 C s 51 5.540504 2 C s
333 5.399101 15 C s 86 -5.110963 4 C s
183 -5.105476 8 C s 226 -4.913816 10 C s
265 -4.913924 12 C s 22 -4.063022 1 Cl s
43 -3.382309 2 C s 50 2.958976 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813068D+00
MO Center= -1.3D+00, 4.0D-01, -5.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.576965 1 Cl s 47 4.072698 2 C s
48 3.812764 2 C px 86 -2.319762 4 C s
183 -2.320267 8 C s 43 -1.861068 2 C s
61 -1.842886 2 C dxx 333 -1.776571 15 C s
329 1.732902 15 C s 300 -1.616972 14 C s
Vector 307 Occ=0.000000D+00 E= 2.828273D+00
MO Center= -5.5D-02, -9.7D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.658761 2 C s 86 -5.335371 4 C s
183 -5.331928 8 C s 329 4.263934 15 C s
6 -3.919900 1 Cl s 125 3.434340 6 C s
154 3.434360 7 C s 300 -3.099841 14 C s
358 -3.098161 16 C s 129 -2.442188 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867867D+00
MO Center= 1.4D-01, 5.7D-02, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.447349 10 C s 261 -9.436035 12 C s
300 4.757361 14 C s 358 -4.752934 16 C s
304 -3.617867 14 C s 362 3.618691 16 C s
86 3.057703 4 C s 183 -3.067099 8 C s
125 2.001806 6 C s 154 -2.002783 7 C s
Vector 309 Occ=0.000000D+00 E= 2.871014D+00
MO Center= 3.4D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.107062 4 C s 183 4.097530 8 C s
329 3.918559 15 C s 129 -3.336537 6 C s
158 -3.339833 7 C s 261 -3.316382 12 C s
222 -3.291045 10 C s 47 -2.881384 2 C s
22 -2.507982 1 Cl s 52 -2.271495 2 C px
Vector 310 Occ=0.000000D+00 E= 2.895885D+00
MO Center= 1.4D+00, -2.6D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.115685 2 C s 329 -5.789291 15 C s
333 5.318375 15 C s 226 -4.373730 10 C s
265 -4.374200 12 C s 6 -2.540626 1 Cl s
22 -2.484775 1 Cl s 68 2.381980 3 H s
449 2.220134 24 H s 50 1.803252 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916422D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.065835 14 C s 358 -3.064313 16 C s
86 -2.724688 4 C s 183 2.724298 8 C s
381 -1.972469 17 H s 401 1.972508 19 H s
185 -1.605935 8 C py 89 -1.549522 4 C pz
125 1.533918 6 C s 154 -1.532171 7 C s
Vector 312 Occ=0.000000D+00 E= 2.930534D+00
MO Center= 5.2D-01, -3.6D-01, 4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.699569 4 C s 183 8.694994 8 C s
47 -5.167263 2 C s 329 3.491942 15 C s
125 -2.881846 6 C s 154 -2.876697 7 C s
222 -2.393118 10 C s 261 -2.396966 12 C s
82 -1.982661 4 C s 179 -1.981899 8 C s
Vector 313 Occ=0.000000D+00 E= 2.974085D+00
MO Center= 8.6D-01, 2.8D-02, 4.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.012336 14 C s 358 -4.015773 16 C s
304 -2.602716 14 C s 362 2.603328 16 C s
267 -2.458168 12 C py 90 -2.387347 4 C s
187 2.387402 8 C s 229 -2.373809 10 C pz
222 -2.358955 10 C s 261 2.360617 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978937D+00
MO Center= 5.2D-01, -1.7D-02, 4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.756909 2 C s 333 2.798736 15 C s
48 2.403711 2 C px 222 2.284273 10 C s
261 2.284527 12 C s 68 -2.041688 3 H s
439 1.788674 23 H s 226 -1.516201 10 C s
265 -1.516008 12 C s 6 1.484411 1 Cl s
Vector 315 Occ=0.000000D+00 E= 3.008456D+00
MO Center= 8.6D-01, 3.2D-02, -1.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.809577 14 C s 358 7.808625 16 C s
222 -5.721436 10 C s 261 -5.723045 12 C s
86 5.516653 4 C s 183 5.510142 8 C s
51 3.507311 2 C s 329 -3.501176 15 C s
129 -2.836134 6 C s 158 -2.837543 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044493D+00
MO Center= 1.7D+00, -2.8D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.430970 4 C s 183 -5.408009 8 C s
47 5.366794 2 C s 333 -5.226626 15 C s
329 -3.808517 15 C s 222 3.195255 10 C s
261 3.196164 12 C s 419 2.972986 21 H s
449 -2.986337 24 H s 459 2.968753 25 H s
Vector 317 Occ=0.000000D+00 E= 3.062133D+00
MO Center= 1.3D+00, -2.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.121003 4 C s 183 -8.121340 8 C s
125 -6.835839 6 C s 154 6.837104 7 C s
304 -4.937300 14 C s 362 4.936434 16 C s
222 -3.045393 10 C s 261 3.047733 12 C s
429 -2.379741 22 H s 469 2.381325 26 H s
Vector 318 Occ=0.000000D+00 E= 3.083995D+00
MO Center= 6.5D-01, -3.1D-01, 3.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.063172 4 C s 183 8.075674 8 C s
51 7.325894 2 C s 329 6.876122 15 C s
222 -5.405016 10 C s 261 -5.406313 12 C s
226 -4.478351 10 C s 265 -4.475977 12 C s
330 -4.194812 15 C px 333 3.948517 15 C s
Vector 319 Occ=0.000000D+00 E= 3.100867D+00
MO Center= -1.6D-01, -2.5D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.668142 14 C s 358 7.670407 16 C s
329 -6.497065 15 C s 222 -5.370537 10 C s
261 -5.370193 12 C s 86 4.823801 4 C s
183 4.825454 8 C s 301 -2.129107 14 C px
47 -2.099590 2 C s 359 -2.090017 16 C px
Vector 320 Occ=0.000000D+00 E= 3.130970D+00
MO Center= 2.8D-01, -3.8D-01, 4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.132252 16 C s 300 3.946282 14 C s
155 3.538287 7 C px 126 -3.486841 6 C px
399 -2.617137 19 H s 86 -2.531206 4 C s
379 2.519057 17 H s 183 2.164753 8 C s
225 1.993528 10 C pz 263 1.873298 12 C py
Vector 321 Occ=0.000000D+00 E= 3.131172D+00
MO Center= 1.0D+00, -1.9D-01, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.150356 2 C s 183 -4.943977 8 C s
86 -4.772110 4 C s 329 3.579923 15 C s
22 -3.389541 1 Cl s 129 -3.120397 6 C s
158 -3.032018 7 C s 187 2.813208 8 C s
90 2.727832 4 C s 68 2.629439 3 H s
Vector 322 Occ=0.000000D+00 E= 3.155576D+00
MO Center= 5.5D-01, -1.1D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.491337 4 C s 183 -5.496781 8 C s
125 -5.006652 6 C s 154 5.004591 7 C s
222 3.987215 10 C s 261 -3.986613 12 C s
243 -2.635930 11 H s 282 2.636258 13 H s
389 2.627238 18 H s 409 -2.625946 20 H s
Vector 323 Occ=0.000000D+00 E= 3.177473D+00
MO Center= 1.2D+00, -4.5D-01, 5.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.275174 2 C s 329 8.169407 15 C s
333 5.991218 15 C s 22 -4.840977 1 Cl s
222 -4.290553 10 C s 261 -4.290938 12 C s
129 -3.814526 6 C s 158 -3.815067 7 C s
226 -3.801656 10 C s 265 -3.801216 12 C s
Vector 324 Occ=0.000000D+00 E= 3.193802D+00
MO Center= 1.6D+00, -2.8D-01, 3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.308676 14 C py 361 4.241285 16 C pz
300 4.204244 14 C s 358 -4.194411 16 C s
429 3.820953 22 H s 469 -3.821627 26 H s
125 3.785358 6 C s 154 -3.784648 7 C s
86 -2.734087 4 C s 183 2.736096 8 C s
Vector 325 Occ=0.000000D+00 E= 3.216783D+00
MO Center= 1.7D-01, -2.5D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.766607 2 C s 226 -3.379336 10 C s
265 -3.379225 12 C s 22 -3.090115 1 Cl s
86 -3.054832 4 C s 183 -3.061091 8 C s
68 2.778045 3 H s 47 2.731697 2 C s
90 2.606042 4 C s 187 2.606368 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235664D+00
MO Center= 2.1D-01, -1.3D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.740050 6 C s 154 -6.743286 7 C s
86 -3.812940 4 C s 183 3.810614 8 C s
300 2.461339 14 C s 358 -2.462504 16 C s
222 -2.429957 10 C s 261 2.431632 12 C s
157 2.280150 7 C pz 127 2.169183 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260032D+00
MO Center= 6.4D-01, -1.4D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.127831 14 C s 358 6.130935 16 C s
125 5.042024 6 C s 154 5.041964 7 C s
22 4.472638 1 Cl s 86 -4.313399 4 C s
183 -4.316930 8 C s 107 -3.256311 5 H s
204 -3.258983 9 H s 89 -3.061453 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.297226D+00
MO Center= 1.0D+00, -4.6D-01, 5.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.627767 4 C s 183 2.618271 8 C s
51 2.320452 2 C s 300 -2.086389 14 C s
358 -2.085994 16 C s 107 2.063313 5 H s
204 2.057918 9 H s 82 -1.885348 4 C s
179 -1.881368 8 C s 47 1.844224 2 C s
Vector 329 Occ=0.000000D+00 E= 3.305979D+00
MO Center= 5.8D-01, -1.1D-03, 2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.023150 4 C s 183 7.043924 8 C s
222 -6.249980 10 C s 261 -6.246341 12 C s
51 5.727763 2 C s 300 4.925040 14 C s
358 4.920315 16 C s 226 -4.356972 10 C s
265 -4.359616 12 C s 47 -4.183465 2 C s
Vector 330 Occ=0.000000D+00 E= 3.317333D+00
MO Center= 3.8D-01, -1.0D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.095626 4 C s 183 -9.089454 8 C s
125 -8.937526 6 C s 154 8.939024 7 C s
185 4.228911 8 C py 89 4.064096 4 C pz
155 3.600620 7 C px 126 -3.512534 6 C px
107 2.843389 5 H s 204 -2.844154 9 H s
Vector 331 Occ=0.000000D+00 E= 3.341458D+00
MO Center= -2.0D-02, -2.3D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.523959 10 C s 261 -8.527150 12 C s
86 7.997980 4 C s 183 -7.998528 8 C s
264 -5.054262 12 C pz 304 -4.820591 14 C s
224 -4.796558 10 C py 362 4.819395 16 C s
389 4.646472 18 H s 409 -4.646045 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364808D+00
MO Center= 2.6D-01, 1.8D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.960305 10 C s 265 5.960714 12 C s
51 -5.036953 2 C s 333 -4.327675 15 C s
47 -4.020357 2 C s 222 3.952835 10 C s
261 3.949865 12 C s 329 -2.381503 15 C s
300 -2.350923 14 C s 358 -2.349501 16 C s
Vector 333 Occ=0.000000D+00 E= 3.383112D+00
MO Center= -1.7D-01, -1.8D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.220450 15 C s 47 5.668862 2 C s
300 -5.466070 14 C s 358 -5.463389 16 C s
86 -2.947394 4 C s 183 -2.954507 8 C s
154 2.733042 7 C s 125 2.719354 6 C s
222 2.681018 10 C s 261 2.679139 12 C s
Vector 334 Occ=0.000000D+00 E= 3.392522D+00
MO Center= 9.5D-01, -5.3D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.778201 10 C s 261 -4.766035 12 C s
264 -4.508797 12 C pz 224 -4.241623 10 C py
243 3.692831 11 H s 282 -3.696534 13 H s
304 -3.207855 14 C s 362 3.211618 16 C s
86 2.740639 4 C s 183 -2.753226 8 C s
Vector 335 Occ=0.000000D+00 E= 3.400322D+00
MO Center= 5.3D-01, -3.1D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.505477 15 C s 439 2.405855 23 H s
47 2.224191 2 C s 125 2.127174 6 C s
154 2.113959 7 C s 330 -2.070359 15 C px
243 -1.889015 11 H s 282 -1.886759 13 H s
222 -1.792958 10 C s 389 1.794382 18 H s
Vector 336 Occ=0.000000D+00 E= 3.413774D+00
MO Center= -1.7D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.331856 4 C s 183 -16.329028 8 C s
222 12.462554 10 C s 261 -12.466252 12 C s
125 -10.066688 6 C s 154 10.066958 7 C s
304 -7.379174 14 C s 362 7.378174 16 C s
185 6.427357 8 C py 89 6.251357 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.442348D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.779304 24 H s 334 -1.768595 15 C px
451 -1.664910 24 H s 329 -1.603388 15 C s
68 1.582561 3 H s 86 -1.583293 4 C s
183 -1.572539 8 C s 51 -1.561000 2 C s
330 1.552811 15 C px 125 1.461953 6 C s
Vector 338 Occ=0.000000D+00 E= 3.448132D+00
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.359121 15 C s 300 -4.808069 14 C s
358 -4.791062 16 C s 47 2.968754 2 C s
222 2.259809 10 C s 261 2.268637 12 C s
303 -2.043884 14 C pz 360 2.023312 16 C py
451 -1.914646 24 H s 51 -1.755592 2 C s
Vector 339 Occ=0.000000D+00 E= 3.450109D+00
MO Center= 8.9D-01, -2.2D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.178451 4 C s 183 -2.185046 8 C s
185 2.153481 8 C py 107 2.004577 5 H s
204 -2.005184 9 H s 89 1.943829 4 C pz
263 -1.670751 12 C py 267 1.606236 12 C py
225 -1.562573 10 C pz 229 1.510485 10 C pz
Vector 340 Occ=0.000000D+00 E= 3.468700D+00
MO Center= 8.7D-01, -4.1D-02, 8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.190629 10 C s 261 -9.151506 12 C s
86 5.590062 4 C s 183 -5.580376 8 C s
300 5.591838 14 C s 358 -5.595380 16 C s
224 -3.546603 10 C py 264 -3.551440 12 C pz
185 3.143026 8 C py 89 2.931960 4 C pz
Vector 341 Occ=0.000000D+00 E= 3.469717D+00
MO Center= 1.3D-02, -3.0D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.788576 2 C s 226 -4.300667 10 C s
265 -4.264398 12 C s 47 4.185241 2 C s
261 -2.490080 12 C s 333 2.491675 15 C s
222 -2.350864 10 C s 87 1.810473 4 C px
184 1.802424 8 C px 223 1.772429 10 C px
Vector 342 Occ=0.000000D+00 E= 3.495822D+00
MO Center= 3.0D-01, 4.9D-03, 7.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.687792 2 C s 226 -4.904300 10 C s
265 -4.907268 12 C s 47 -4.364430 2 C s
333 3.737108 15 C s 129 -3.057396 6 C s
158 -3.052198 7 C s 329 2.963128 15 C s
90 2.793263 4 C s 187 2.795964 8 C s
Vector 343 Occ=0.000000D+00 E= 3.517326D+00
MO Center= 9.3D-01, -2.6D-01, 3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.664223 4 C s 183 -19.675387 8 C s
222 13.465462 10 C s 261 -13.461435 12 C s
125 -11.874102 6 C s 154 11.877643 7 C s
304 -9.259813 14 C s 362 9.257388 16 C s
300 -6.350570 14 C s 358 6.361356 16 C s
Vector 344 Occ=0.000000D+00 E= 3.535910D+00
MO Center= -1.8D-01, 2.3D-02, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -6.763798 8 C s 86 6.666020 4 C s
154 6.132085 7 C s 125 -6.097399 6 C s
222 3.509275 10 C s 261 -3.470791 12 C s
88 2.656086 4 C py 127 -2.584781 6 C py
186 2.567982 8 C pz 93 2.367575 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.536227D+00
MO Center= 1.6D+00, -4.8D-01, 6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.654193 4 C s 183 5.487370 8 C s
300 -4.218994 14 C s 358 -4.225418 16 C s
51 -3.307080 2 C s 265 3.315094 12 C s
226 3.274412 10 C s 52 -3.253535 2 C px
185 -3.128309 8 C py 227 -3.115271 10 C px
Vector 346 Occ=0.000000D+00 E= 3.552403D+00
MO Center= 2.8D-01, -3.1D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.951838 15 C s 86 4.464430 4 C s
183 4.477137 8 C s 300 -4.014040 14 C s
358 -4.016746 16 C s 47 -3.550836 2 C s
125 -3.474034 6 C s 154 -3.482206 7 C s
185 -2.007333 8 C py 89 1.911736 4 C pz
Vector 347 Occ=0.000000D+00 E= 3.577920D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.742705 4 C s 183 6.718590 8 C s
329 5.309440 15 C s 300 -3.130150 14 C s
358 -3.130593 16 C s 47 -2.894379 2 C s
82 -2.297042 4 C s 179 -2.292087 8 C s
379 2.092602 17 H s 399 2.092710 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592682D+00
MO Center= 9.8D-01, 1.5D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.633242 4 C s 183 -14.634853 8 C s
222 11.434655 10 C s 261 -11.433183 12 C s
304 -6.330862 14 C s 362 6.329474 16 C s
125 -5.637603 6 C s 154 5.634205 7 C s
129 4.383187 6 C s 158 -4.387412 7 C s
Vector 349 Occ=0.000000D+00 E= 3.601558D+00
MO Center= 1.5D+00, -2.0D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.850928 8 C s 86 8.762646 4 C s
261 -7.680494 12 C s 222 7.615465 10 C s
304 -4.915967 14 C s 362 4.931854 16 C s
185 3.795520 8 C py 89 3.609710 4 C pz
225 2.943598 10 C pz 263 2.753775 12 C py
Vector 350 Occ=0.000000D+00 E= 3.602409D+00
MO Center= 2.4D-04, -1.1D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.587670 2 C s 226 -5.047201 10 C s
265 -4.988742 12 C s 158 -4.794555 7 C s
129 -4.740271 6 C s 333 3.077790 15 C s
86 2.713065 4 C s 183 2.418279 8 C s
186 2.308391 8 C pz 90 2.191696 4 C s
Vector 351 Occ=0.000000D+00 E= 3.621566D+00
MO Center= -1.6D-01, 4.2D-02, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.983466 10 C s 261 -2.991596 12 C s
125 -2.501838 6 C s 154 2.509514 7 C s
93 -2.342253 4 C pz 88 -2.283091 4 C py
184 2.272448 8 C px 186 -2.272593 8 C pz
189 -2.233274 8 C py 87 -2.206106 4 C px
Vector 352 Occ=0.000000D+00 E= 3.643167D+00
MO Center= 8.0D-01, -2.0D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.661536 10 C s 261 -4.650339 12 C s
125 4.203777 6 C s 154 -4.216115 7 C s
300 3.525865 14 C s 358 -3.535799 16 C s
155 -2.072934 7 C px 429 -2.034128 22 H s
469 2.033628 26 H s 126 1.990600 6 C px
Vector 353 Occ=0.000000D+00 E= 3.645442D+00
MO Center= 4.1D-01, -6.7D-02, 9.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.076722 2 C s 86 -7.926767 4 C s
183 -7.919433 8 C s 51 -6.274774 2 C s
329 -5.349143 15 C s 300 2.585366 14 C s
358 2.567136 16 C s 330 2.418573 15 C px
185 2.325787 8 C py 89 -2.313612 4 C pz
Vector 354 Occ=0.000000D+00 E= 3.654574D+00
MO Center= 3.4D-01, -3.5D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.765871 4 C s 183 -14.751131 8 C s
125 -9.562411 6 C s 154 9.560706 7 C s
185 5.928089 8 C py 89 5.788337 4 C pz
129 5.340492 6 C s 158 -5.344083 7 C s
222 4.030458 10 C s 261 -4.039073 12 C s
Vector 355 Occ=0.000000D+00 E= 3.663294D+00
MO Center= 4.8D-01, -1.1D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.836331 4 C s 183 9.873469 8 C s
222 -8.979676 10 C s 261 -8.974255 12 C s
47 -7.649732 2 C s 300 4.365735 14 C s
358 4.365526 16 C s 264 -3.482434 12 C pz
51 3.229153 2 C s 224 3.200620 10 C py
Vector 356 Occ=0.000000D+00 E= 3.665879D+00
MO Center= 6.9D-01, 4.2D-02, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.790864 2 C s 329 -4.444345 15 C s
300 4.077341 14 C s 358 4.074772 16 C s
330 2.209607 15 C px 129 2.148445 6 C s
158 2.146809 7 C s 22 1.817829 1 Cl s
82 -1.788038 4 C s 179 -1.787584 8 C s
Vector 357 Occ=0.000000D+00 E= 3.680742D+00
MO Center= 1.8D-01, -2.6D-02, 3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.568612 4 C s 183 -6.589503 8 C s
49 2.198165 2 C py 50 1.930284 2 C pz
88 1.925187 4 C py 186 1.835157 8 C pz
222 -1.469293 10 C s 261 1.467386 12 C s
156 1.442876 7 C py 429 1.419114 22 H s
Vector 358 Occ=0.000000D+00 E= 3.693035D+00
MO Center= 3.0D-01, -1.9D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.204249 10 C s 261 -8.217159 12 C s
304 -3.732909 14 C s 362 3.731972 16 C s
300 3.341062 14 C s 358 -3.337651 16 C s
125 -2.394204 6 C s 154 2.390242 7 C s
86 2.360308 4 C s 361 2.366311 16 C pz
Vector 359 Occ=0.000000D+00 E= 3.696178D+00
MO Center= 1.4D+00, -3.2D-01, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -8.810554 12 C s 222 8.700416 10 C s
183 5.572532 8 C s 86 -5.049671 4 C s
300 4.904734 14 C s 358 -4.816870 16 C s
264 -4.761753 12 C pz 224 -4.670307 10 C py
154 -4.334151 7 C s 125 4.243830 6 C s
Vector 360 Occ=0.000000D+00 E= 3.696717D+00
MO Center= 5.3D-01, -2.2D-01, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.044136 4 C s 183 12.829634 8 C s
47 -10.249996 2 C s 329 -6.682613 15 C s
185 -4.397615 8 C py 226 4.171933 10 C s
265 4.151416 12 C s 89 4.042295 4 C pz
51 -3.867091 2 C s 88 3.843666 4 C py
Vector 361 Occ=0.000000D+00 E= 3.710396D+00
MO Center= 4.0D-01, 7.4D-02, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.681310 2 C s 86 5.803595 4 C s
183 5.798201 8 C s 329 5.267924 15 C s
222 -4.521003 10 C s 261 -4.526479 12 C s
333 4.072116 15 C s 226 -3.152948 10 C s
265 -3.153469 12 C s 330 -2.724890 15 C px
Vector 362 Occ=0.000000D+00 E= 3.722117D+00
MO Center= 1.2D+00, -6.0D-02, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.422340 15 C px 222 3.288615 10 C s
261 3.289112 12 C s 47 -2.591621 2 C s
218 -2.475353 10 C s 257 -2.475443 12 C s
334 2.455150 15 C px 243 2.281327 11 H s
282 2.281475 13 H s 359 -2.203551 16 C px
Vector 363 Occ=0.000000D+00 E= 3.738662D+00
MO Center= 6.3D-01, -1.1D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.601231 4 C s 183 -5.580866 8 C s
125 5.392464 6 C s 154 -5.401628 7 C s
223 -3.612409 10 C px 262 3.615126 12 C px
222 3.581191 10 C s 261 -3.589459 12 C s
419 2.023483 21 H s 459 -2.026705 25 H s
Vector 364 Occ=0.000000D+00 E= 3.751710D+00
MO Center= 1.3D+00, -2.6D-01, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.258875 4 C s 183 15.274417 8 C s
222 -8.717060 10 C s 261 -8.704198 12 C s
329 6.843694 15 C s 47 -6.274044 2 C s
125 -6.302666 6 C s 154 -6.298647 7 C s
185 -5.913757 8 C py 89 5.697849 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.772635D+00
MO Center= 4.3D-01, -3.1D-02, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.529465 4 C s 183 -18.523373 8 C s
222 15.631142 10 C s 261 -15.633109 12 C s
304 -9.502122 14 C s 362 9.503651 16 C s
125 -9.275805 6 C s 154 9.271274 7 C s
185 6.316154 8 C py 89 5.929449 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.780810D+00
MO Center= 7.3D-01, 4.1D-02, -1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.195734 2 C s 129 -2.550094 6 C s
158 -2.555890 7 C s 47 2.119741 2 C s
65 -2.103116 2 C dyz 268 -2.023662 12 C pz
228 1.955625 10 C py 22 -1.678821 1 Cl s
419 -1.599182 21 H s 459 -1.598631 25 H s
Vector 367 Occ=0.000000D+00 E= 3.796098D+00
MO Center= 4.4D-01, -9.6D-02, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.019360 2 C s 86 4.443653 4 C s
183 4.448386 8 C s 329 4.281422 15 C s
222 -3.370674 10 C s 261 -3.365317 12 C s
300 -2.943620 14 C s 358 -2.944940 16 C s
52 -2.467809 2 C px 89 2.257720 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.810536D+00
MO Center= 8.6D-01, -4.1D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.077727 6 C s 154 -6.074047 7 C s
86 -5.185781 4 C s 183 5.186537 8 C s
155 -3.289468 7 C px 126 3.228137 6 C px
304 2.396797 14 C s 362 -2.397229 16 C s
229 2.243012 10 C pz 267 2.059140 12 C py
Vector 369 Occ=0.000000D+00 E= 3.825733D+00
MO Center= 1.2D+00, -3.0D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.509142 4 C s 183 5.500842 8 C s
329 -4.095534 15 C s 300 2.619317 14 C s
358 2.620067 16 C s 52 2.562193 2 C px
22 2.357756 1 Cl s 330 1.933520 15 C px
218 -1.896425 10 C s 257 -1.895247 12 C s
Vector 370 Occ=0.000000D+00 E= 3.854310D+00
MO Center= 6.1D-02, -1.7D-03, 4.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.854025 2 C s 226 -3.900720 10 C s
265 -3.900589 12 C s 333 3.264502 15 C s
51 2.682847 2 C s 183 -2.453905 8 C s
86 -2.441097 4 C s 50 2.403090 2 C pz
49 -2.109873 2 C py 43 -1.902812 2 C s
Vector 371 Occ=0.000000D+00 E= 3.868576D+00
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.185660 4 C s 183 -3.187822 8 C s
222 2.982214 10 C s 261 -2.979705 12 C s
304 -1.770868 14 C s 362 1.771236 16 C s
121 1.660419 6 C s 150 -1.658870 7 C s
389 -1.656905 18 H s 409 1.656863 20 H s
Vector 372 Occ=0.000000D+00 E= 3.875365D+00
MO Center= 6.7D-01, -2.8D-02, 6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.532782 4 C s 183 -4.524852 8 C s
222 -2.791601 10 C s 261 2.791605 12 C s
300 -2.674198 14 C s 358 2.676432 16 C s
125 -2.356558 6 C s 154 2.354787 7 C s
304 -2.264650 14 C s 362 2.264500 16 C s
Vector 373 Occ=0.000000D+00 E= 3.887327D+00
MO Center= 5.6D-01, -3.6D-02, 6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.204845 6 C s 154 -3.216893 7 C s
155 -2.334462 7 C px 126 2.315524 6 C px
222 -2.111259 10 C s 261 2.071389 12 C s
379 -1.943553 17 H s 399 1.934991 19 H s
88 1.852134 4 C py 186 1.725496 8 C pz
Vector 374 Occ=0.000000D+00 E= 3.890561D+00
MO Center= 2.8D-01, -1.1D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.459962 4 C s 183 10.479694 8 C s
47 -7.011301 2 C s 226 5.741439 10 C s
265 5.733516 12 C s 333 -5.251442 15 C s
222 -4.371132 10 C s 261 -4.382531 12 C s
22 4.075827 1 Cl s 329 -3.760521 15 C s
Vector 375 Occ=0.000000D+00 E= 3.896306D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.705038 2 C s 300 6.049106 14 C s
358 6.046217 16 C s 222 -5.169256 10 C s
261 -5.189554 12 C s 329 -4.160272 15 C s
22 2.123577 1 Cl s 218 2.086354 10 C s
257 2.090943 12 C s 48 2.019757 2 C px
Vector 376 Occ=0.000000D+00 E= 3.906042D+00
MO Center= 4.1D-01, -2.5D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.540864 4 C s 183 -11.546599 8 C s
125 -7.323906 6 C s 154 7.301019 7 C s
222 6.697882 10 C s 261 -6.651756 12 C s
185 4.846594 8 C py 89 4.587406 4 C pz
129 4.324163 6 C s 158 -4.335288 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911530D+00
MO Center= -7.9D-02, 1.8D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.357960 2 C s 226 -7.140337 10 C s
265 -7.166842 12 C s 333 5.155097 15 C s
22 -3.058564 1 Cl s 54 3.032165 2 C pz
53 -2.701357 2 C py 187 2.301690 8 C s
43 2.281535 2 C s 47 -2.290638 2 C s
Vector 378 Occ=0.000000D+00 E= 3.935007D+00
MO Center= 7.0D-01, -2.7D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.614407 6 C s 154 -10.612636 7 C s
86 -7.463005 4 C s 183 7.460243 8 C s
304 5.222387 14 C s 362 -5.223644 16 C s
185 -3.590387 8 C py 89 -3.458508 4 C pz
222 -2.512807 10 C s 261 2.508440 12 C s
Vector 379 Occ=0.000000D+00 E= 3.953628D+00
MO Center= 7.4D-01, -3.1D-01, 3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.125138 2 C s 333 2.660396 15 C s
51 2.643121 2 C s 86 -2.486866 4 C s
183 -2.456884 8 C s 43 -2.097897 2 C s
226 -2.063186 10 C s 265 -2.057541 12 C s
50 2.040546 2 C pz 49 -1.800108 2 C py
Vector 380 Occ=0.000000D+00 E= 3.960290D+00
MO Center= 1.2D+00, -2.6D-01, 3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.435498 10 C s 261 -10.441821 12 C s
125 5.541185 6 C s 154 -5.533387 7 C s
300 3.583556 14 C s 358 -3.580120 16 C s
86 -3.237222 4 C s 183 3.250198 8 C s
224 -2.973827 10 C py 264 -2.952141 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974800D+00
MO Center= 3.9D-01, -2.6D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.863964 2 C s 125 -4.785390 6 C s
154 -4.797473 7 C s 329 3.479673 15 C s
300 -2.706426 14 C s 358 -2.705478 16 C s
68 -2.587125 3 H s 86 2.219001 4 C s
185 -2.225485 8 C py 89 2.213301 4 C pz
Vector 382 Occ=0.000000D+00 E= 3.987563D+00
MO Center= 6.5D-01, -3.6D-02, 6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.880770 6 C s 154 5.874411 7 C s
86 5.564142 4 C s 183 -5.532723 8 C s
222 3.698454 10 C s 261 -3.704832 12 C s
129 2.579294 6 C s 158 -2.584142 7 C s
300 2.335839 14 C s 358 -2.337728 16 C s
Vector 383 Occ=0.000000D+00 E= 3.992668D+00
MO Center= 5.3D-01, -1.6D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.668878 4 C s 183 -15.654401 8 C s
222 12.101575 10 C s 261 -12.102646 12 C s
125 -8.305373 6 C s 154 8.300622 7 C s
129 5.071353 6 C s 158 -5.073246 7 C s
82 -4.766346 4 C s 179 4.761510 8 C s
Vector 384 Occ=0.000000D+00 E= 4.008430D+00
MO Center= 7.7D-01, -2.7D-02, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.906195 4 C s 183 13.921746 8 C s
47 -8.799642 2 C s 51 6.239970 2 C s
329 5.854326 15 C s 82 -4.457644 4 C s
179 -4.462240 8 C s 185 -3.663653 8 C py
89 3.463348 4 C pz 222 -3.215288 10 C s
Vector 385 Occ=0.000000D+00 E= 4.022746D+00
MO Center= 1.1D+00, -5.6D-01, 6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.413151 2 C s 222 -2.787764 10 C s
261 -2.798781 12 C s 129 -2.276974 6 C s
158 -2.281851 7 C s 47 -2.058504 2 C s
439 -1.918070 23 H s 330 1.696268 15 C px
300 1.678603 14 C s 334 1.675952 15 C px
Vector 386 Occ=0.000000D+00 E= 4.025308D+00
MO Center= 4.4D-01, -2.0D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.676883 4 C s 183 -14.676144 8 C s
222 8.223264 10 C s 261 -8.226605 12 C s
125 -6.874140 6 C s 154 6.876760 7 C s
185 5.567968 8 C py 89 5.251852 4 C pz
129 5.072945 6 C s 158 -5.071965 7 C s
Vector 387 Occ=0.000000D+00 E= 4.045586D+00
MO Center= 1.2D+00, -2.2D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.841374 4 C s 183 6.754892 8 C s
222 -3.211246 10 C s 261 -3.189844 12 C s
52 -2.403097 2 C px 68 2.407188 3 H s
226 2.367616 10 C s 265 2.371603 12 C s
47 -2.340637 2 C s 22 -2.325462 1 Cl s
Vector 388 Occ=0.000000D+00 E= 4.046486D+00
MO Center= 6.3D-01, -3.6D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.179741 4 C s 183 -13.223886 8 C s
185 6.440892 8 C py 89 6.015313 4 C pz
82 -5.324868 4 C s 179 5.338775 8 C s
125 -4.813338 6 C s 154 4.820967 7 C s
300 -4.578885 14 C s 358 4.593031 16 C s
Vector 389 Occ=0.000000D+00 E= 4.057794D+00
MO Center= 8.9D-01, -3.0D-01, 3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.938312 4 C s 183 11.936378 8 C s
82 -4.965245 4 C s 179 -4.965530 8 C s
22 -4.471145 1 Cl s 52 -4.285170 2 C px
185 -4.295569 8 C py 89 4.054519 4 C pz
333 3.859919 15 C s 47 -3.538424 2 C s
Vector 390 Occ=0.000000D+00 E= 4.071428D+00
MO Center= 8.6D-01, -1.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.189431 4 C s 183 10.177942 8 C s
333 4.186451 15 C s 185 -3.630223 8 C py
47 -3.536521 2 C s 89 3.445976 4 C pz
300 -3.354751 14 C s 358 -3.353673 16 C s
82 -3.326012 4 C s 179 -3.322470 8 C s
Vector 391 Occ=0.000000D+00 E= 4.095836D+00
MO Center= 1.2D+00, -4.4D-01, 5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.426166 4 C s 183 -11.420000 8 C s
222 7.769730 10 C s 261 -7.771754 12 C s
129 4.442484 6 C s 158 -4.440804 7 C s
185 4.355080 8 C py 89 3.968611 4 C pz
88 3.593479 4 C py 90 3.415380 4 C s
Vector 392 Occ=0.000000D+00 E= 4.101287D+00
MO Center= 1.1D+00, -3.2D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.652949 15 C s 51 3.973312 2 C s
183 -3.450137 8 C s 86 -3.425919 4 C s
22 -3.397254 1 Cl s 52 -3.011523 2 C px
439 2.900644 23 H s 226 -2.742364 10 C s
265 -2.735714 12 C s 330 -2.288147 15 C px
Vector 393 Occ=0.000000D+00 E= 4.127371D+00
MO Center= 4.0D-01, -3.8D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.830059 4 C s 183 -14.889990 8 C s
222 8.091844 10 C s 261 -8.093279 12 C s
304 -7.591179 14 C s 362 7.587521 16 C s
125 -7.265782 6 C s 154 7.271075 7 C s
185 5.525316 8 C py 89 5.490063 4 C pz
Vector 394 Occ=0.000000D+00 E= 4.129165D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.101145 4 C s 183 9.033612 8 C s
47 -6.869314 2 C s 329 4.617432 15 C s
300 -3.075009 14 C s 358 -3.075112 16 C s
82 -2.905283 4 C s 179 -2.885687 8 C s
333 2.661554 15 C s 185 -2.591315 8 C py
Vector 395 Occ=0.000000D+00 E= 4.139957D+00
MO Center= 4.0D-01, -3.0D-01, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.317075 4 C s 183 -4.309686 8 C s
222 3.386761 10 C s 261 -3.389998 12 C s
304 -3.230880 14 C s 362 3.230933 16 C s
130 -2.628541 6 C px 300 -2.636697 14 C s
358 2.630040 16 C s 159 2.614922 7 C px
Vector 396 Occ=0.000000D+00 E= 4.147623D+00
MO Center= 7.6D-01, 5.7D-02, -3.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.560263 2 C s 86 -4.525257 4 C s
183 -4.526115 8 C s 329 -4.524497 15 C s
300 3.780647 14 C s 358 3.788188 16 C s
332 1.429422 15 C pz 88 -1.320526 4 C py
129 -1.304751 6 C s 158 -1.299708 7 C s
Vector 397 Occ=0.000000D+00 E= 4.162629D+00
MO Center= 1.4D+00, -1.5D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.834427 4 C s 183 2.834813 8 C s
107 2.275733 5 H s 204 2.276006 9 H s
82 -1.841446 4 C s 179 -1.841739 8 C s
200 -1.608490 8 C dyy 105 -1.535916 4 C dzz
68 1.356129 3 H s 261 -1.356509 12 C s
Vector 398 Occ=0.000000D+00 E= 4.168047D+00
MO Center= 1.0D+00, -1.3D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.142951 10 C s 261 -8.132925 12 C s
304 -3.275851 14 C s 362 3.278147 16 C s
300 2.954163 14 C s 358 -2.962670 16 C s
183 -2.574456 8 C s 86 2.551589 4 C s
264 -2.276894 12 C pz 224 -2.220049 10 C py
Vector 399 Occ=0.000000D+00 E= 4.173447D+00
MO Center= 1.2D+00, -1.8D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.024385 4 C s 183 -3.016560 8 C s
185 2.358867 8 C py 129 2.336694 6 C s
158 -2.339676 7 C s 89 2.318877 4 C pz
226 -2.191279 10 C s 265 2.187979 12 C s
222 2.134373 10 C s 261 -2.134973 12 C s
Vector 400 Occ=0.000000D+00 E= 4.184303D+00
MO Center= 7.6D-01, -9.7D-02, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.673797 10 C s 261 -12.675468 12 C s
304 -6.279339 14 C s 362 6.278696 16 C s
86 6.086785 4 C s 183 -6.084142 8 C s
224 -4.451243 10 C py 264 -4.471765 12 C pz
218 -3.210545 10 C s 257 3.212760 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198032D+00
MO Center= 9.0D-01, -9.2D-02, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.588663 4 C s 183 -8.618580 8 C s
125 -6.577666 6 C s 154 6.577629 7 C s
185 4.006426 8 C py 89 3.947045 4 C pz
82 -3.571174 4 C s 179 3.581721 8 C s
300 -3.310848 14 C s 358 3.290308 16 C s
Vector 402 Occ=0.000000D+00 E= 4.199486D+00
MO Center= 6.4D-01, -3.1D-01, 3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.678313 2 C s 226 -5.830449 10 C s
265 -5.837306 12 C s 47 4.555768 2 C s
86 -3.824793 4 C s 183 -3.732743 8 C s
52 3.593035 2 C px 329 3.459548 15 C s
48 3.097946 2 C px 22 2.692991 1 Cl s
Vector 403 Occ=0.000000D+00 E= 4.202317D+00
MO Center= 4.2D-01, -1.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.860191 16 C s 300 -2.835606 14 C s
329 2.845901 15 C s 222 2.761940 10 C s
261 2.750212 12 C s 126 -2.113995 6 C px
155 -2.115315 7 C px 154 -2.050536 7 C s
125 -2.015638 6 C s 22 -1.917364 1 Cl s
Vector 404 Occ=0.000000D+00 E= 4.228601D+00
MO Center= 2.7D-02, -2.7D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.180043 10 C s 265 4.183106 12 C s
51 -3.781607 2 C s 333 -3.207551 15 C s
47 2.228233 2 C s 329 2.078369 15 C s
222 2.064790 10 C s 261 2.056234 12 C s
107 1.733799 5 H s 204 1.735067 9 H s
Vector 405 Occ=0.000000D+00 E= 4.234653D+00
MO Center= 1.2D+00, -2.9D-01, 3.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -10.640277 8 C s 86 10.579401 4 C s
125 -6.950864 6 C s 154 6.937148 7 C s
222 5.381017 10 C s 261 -5.335471 12 C s
185 5.190841 8 C py 304 -5.187185 14 C s
362 5.191346 16 C s 89 4.940518 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.239137D+00
MO Center= 5.0D-01, -1.1D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.239494 2 C s 86 -6.533292 4 C s
183 -6.461267 8 C s 261 4.538094 12 C s
222 4.497824 10 C s 88 -2.500571 4 C py
186 2.304634 8 C pz 158 2.058783 7 C s
129 2.043619 6 C s 82 1.938916 4 C s
Vector 407 Occ=0.000000D+00 E= 4.276833D+00
MO Center= 1.0D+00, 3.2D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.129980 16 C s 300 5.096937 14 C s
222 -3.908465 10 C s 261 -3.860210 12 C s
301 -3.049765 14 C px 359 -3.050240 16 C px
329 -2.542036 15 C s 47 -2.468751 2 C s
225 -2.350355 10 C pz 263 2.244530 12 C py
Vector 408 Occ=0.000000D+00 E= 4.279155D+00
MO Center= 6.4D-01, -6.8D-01, 8.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.929385 4 C s 183 -6.860369 8 C s
222 -5.076712 10 C s 261 5.074388 12 C s
125 -4.996024 6 C s 154 4.988070 7 C s
159 -2.835184 7 C px 82 -2.817926 4 C s
130 2.830275 6 C px 179 2.780287 8 C s
Vector 409 Occ=0.000000D+00 E= 4.281177D+00
MO Center= 3.5D-01, 4.7D-01, -5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.758909 2 C s 125 -4.251564 6 C s
154 -4.248799 7 C s 51 3.734039 2 C s
300 -3.589911 14 C s 358 -3.593520 16 C s
329 3.357680 15 C s 43 -2.614141 2 C s
86 2.374903 4 C s 183 2.378424 8 C s
Vector 410 Occ=0.000000D+00 E= 4.289702D+00
MO Center= 8.8D-01, -5.7D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.943707 4 C s 183 14.926905 8 C s
329 -13.760860 15 C s 222 -10.474067 10 C s
261 -10.486186 12 C s 47 -9.080193 2 C s
300 8.744950 14 C s 358 8.753801 16 C s
82 -4.987128 4 C s 179 -4.983317 8 C s
Vector 411 Occ=0.000000D+00 E= 4.295861D+00
MO Center= 6.4D-02, -1.1D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.439343 4 C s 183 -11.483464 8 C s
300 -6.615078 14 C s 261 6.581828 12 C s
358 6.577434 16 C s 222 -6.542071 10 C s
88 4.562253 4 C py 82 -4.275156 4 C s
179 4.287306 8 C s 186 4.073440 8 C pz
Vector 412 Occ=0.000000D+00 E= 4.319317D+00
MO Center= 6.3D-01, -1.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.956705 6 C s 154 -5.955880 7 C s
300 -4.447451 14 C s 358 4.453359 16 C s
155 -3.060886 7 C px 126 2.961748 6 C px
121 -2.077856 6 C s 150 2.078781 7 C s
127 1.869081 6 C py 139 -1.845742 6 C dxx
Vector 413 Occ=0.000000D+00 E= 4.325027D+00
MO Center= 6.2D-01, -1.0D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.531890 2 C s 329 4.070307 15 C s
300 -2.500081 14 C s 358 -2.485224 16 C s
224 -2.203444 10 C py 264 2.198890 12 C pz
88 -1.998685 4 C py 87 1.928770 4 C px
243 1.936783 11 H s 282 1.905914 13 H s
Vector 414 Occ=0.000000D+00 E= 4.326901D+00
MO Center= 2.4D-01, 5.9D-03, 3.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.555358 6 C s 154 -8.563976 7 C s
222 6.537151 10 C s 261 -6.525557 12 C s
86 -3.628741 4 C s 183 3.612279 8 C s
263 -3.281315 12 C py 225 -3.219071 10 C pz
89 -3.017992 4 C pz 185 -2.660005 8 C py
Vector 415 Occ=0.000000D+00 E= 4.355652D+00
MO Center= -2.6D-01, -3.4D-01, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.193725 6 C s 154 -9.188947 7 C s
300 -3.951742 14 C s 358 3.959787 16 C s
127 2.535804 6 C py 157 2.332706 7 C pz
225 1.819203 10 C pz 87 1.742522 4 C px
296 1.739876 14 C s 354 -1.742115 16 C s
Vector 416 Occ=0.000000D+00 E= 4.379043D+00
MO Center= 8.9D-01, -1.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.505523 4 C s 183 -13.507148 8 C s
300 -6.991634 14 C s 358 6.985365 16 C s
125 -6.828322 6 C s 154 6.824505 7 C s
304 -5.601627 14 C s 362 5.601246 16 C s
82 -4.433961 4 C s 179 4.434889 8 C s
Vector 417 Occ=0.000000D+00 E= 4.387345D+00
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.105147 4 C s 183 13.094393 8 C s
222 -10.855302 10 C s 261 -10.858988 12 C s
329 7.033758 15 C s 47 -5.010278 2 C s
333 4.852745 15 C s 218 4.414110 10 C s
257 4.413868 12 C s 224 3.442249 10 C py
Vector 418 Occ=0.000000D+00 E= 4.391812D+00
MO Center= 7.6D-01, -3.7D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.489192 10 C s 261 9.498372 12 C s
47 -6.116113 2 C s 264 4.042564 12 C pz
218 -3.959455 10 C s 257 -3.959257 12 C s
224 -3.934654 10 C py 51 -3.333824 2 C s
280 -2.596422 12 C dzz 239 -2.544603 10 C dyy
Vector 419 Occ=0.000000D+00 E= 4.429412D+00
MO Center= 2.8D-01, 3.2D-02, -2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.063016 4 C s 183 15.047483 8 C s
47 -9.687013 2 C s 329 7.767303 15 C s
222 -6.723950 10 C s 261 -6.736082 12 C s
125 -4.399589 6 C s 154 -4.396495 7 C s
300 -4.280620 14 C s 358 -4.277734 16 C s
Vector 420 Occ=0.000000D+00 E= 4.437937D+00
MO Center= 1.0D+00, 4.6D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.416139 10 C s 261 -9.429123 12 C s
125 7.008937 6 C s 154 -7.011587 7 C s
86 -6.412492 4 C s 183 6.416905 8 C s
223 4.305492 10 C px 262 -4.192198 12 C px
264 -4.094238 12 C pz 300 4.076478 14 C s
Vector 421 Occ=0.000000D+00 E= 4.457637D+00
MO Center= 1.5D+00, -3.9D-01, 5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.245028 15 C s 300 13.975992 14 C s
358 13.970194 16 C s 261 -7.113003 12 C s
222 -7.055611 10 C s 47 -4.827863 2 C s
330 3.964244 15 C px 360 -3.358472 16 C py
301 -3.305211 14 C px 359 -3.096562 16 C px
Vector 422 Occ=0.000000D+00 E= 4.462602D+00
MO Center= 8.3D-01, -4.7D-01, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.369546 4 C s 183 -13.424250 8 C s
222 9.510186 10 C s 261 -9.421746 12 C s
125 -7.938735 6 C s 154 7.947636 7 C s
304 -5.904871 14 C s 362 5.930654 16 C s
185 4.009875 8 C py 82 -3.843988 4 C s
Vector 423 Occ=0.000000D+00 E= 4.500531D+00
MO Center= 6.4D-02, 4.7D-02, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.890052 10 C s 261 -16.901149 12 C s
125 11.075737 6 C s 154 -11.069073 7 C s
86 9.764844 4 C s 183 -9.765510 8 C s
304 -5.668198 14 C s 362 5.665547 16 C s
262 5.074908 12 C px 223 -4.836042 10 C px
Vector 424 Occ=0.000000D+00 E= 4.518985D+00
MO Center= 6.8D-01, -2.9D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.164616 6 C s 154 -10.182281 7 C s
358 -6.003964 16 C s 300 5.958799 14 C s
86 -5.211736 4 C s 183 5.195997 8 C s
304 3.555684 14 C s 362 -3.543347 16 C s
127 3.140636 6 C py 155 -3.069977 7 C px
Vector 425 Occ=0.000000D+00 E= 4.526421D+00
MO Center= 3.8D-01, 3.5D-02, -2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.057788 2 C s 154 -4.537005 7 C s
125 -4.508037 6 C s 48 3.503406 2 C px
329 -2.764876 15 C s 333 -2.687943 15 C s
86 2.459791 4 C s 183 2.458411 8 C s
43 -2.004346 2 C s 129 -1.989932 6 C s
Vector 426 Occ=0.000000D+00 E= 4.533401D+00
MO Center= 2.1D-01, -7.9D-01, 9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.140278 2 C s 300 -7.064021 14 C s
358 -7.034952 16 C s 222 6.922732 10 C s
261 6.918815 12 C s 129 -4.462290 6 C s
158 -4.466792 7 C s 329 4.204215 15 C s
183 -4.080063 8 C s 86 -4.059668 4 C s
Vector 427 Occ=0.000000D+00 E= 4.565088D+00
MO Center= 4.9D-01, 4.1D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.929107 10 C s 261 -7.924445 12 C s
300 -5.460341 14 C s 358 5.456224 16 C s
125 5.127230 6 C s 154 -5.127774 7 C s
262 4.667273 12 C px 223 -4.579870 10 C px
185 -3.273913 8 C py 89 -3.046609 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.609610D+00
MO Center= 4.3D-01, -1.3D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.954834 6 C s 154 -7.955471 7 C s
86 -4.276426 4 C s 183 4.273518 8 C s
107 3.509723 5 H s 204 -3.510277 9 H s
127 2.528847 6 C py 157 2.514056 7 C pz
304 2.426653 14 C s 362 -2.427069 16 C s
Vector 429 Occ=0.000000D+00 E= 4.634687D+00
MO Center= 5.3D-03, 5.2D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.391653 4 C s 183 -6.393195 8 C s
51 -6.235808 2 C s 6 5.869017 1 Cl s
300 -4.643007 14 C s 358 -4.643234 16 C s
222 3.983805 10 C s 261 3.983350 12 C s
329 3.476931 15 C s 82 3.304549 4 C s
Vector 430 Occ=0.000000D+00 E= 4.698658D+00
MO Center= 6.9D-01, -2.2D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.296701 10 C s 261 -9.292731 12 C s
125 -7.856300 6 C s 154 7.855383 7 C s
86 5.270187 4 C s 183 -5.276840 8 C s
300 -4.994814 14 C s 358 4.992072 16 C s
264 -4.541839 12 C pz 224 -4.419794 10 C py
Vector 431 Occ=0.000000D+00 E= 4.714058D+00
MO Center= -8.7D-02, -1.8D-02, 1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.204626 1 Cl s 51 -8.109452 2 C s
47 6.241231 2 C s 22 -3.748308 1 Cl s
129 3.750676 6 C s 158 3.750891 7 C s
329 -3.600770 15 C s 333 3.503237 15 C s
5 3.443596 1 Cl s 32 -3.301567 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.753461D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.133539 5 H s 204 -5.121076 9 H s
104 -3.675951 4 C dyz 200 3.110637 8 C dyy
201 3.011695 8 C dyz 105 -2.743454 4 C dzz
300 2.637976 14 C s 358 -2.613072 16 C s
125 2.287134 6 C s 154 -2.284539 7 C s
Vector 433 Occ=0.000000D+00 E= 4.757121D+00
MO Center= -6.7D-01, 4.0D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.509555 1 Cl s 86 5.358447 4 C s
183 5.349197 8 C s 226 4.826351 10 C s
265 4.825339 12 C s 300 4.718996 14 C s
358 4.734847 16 C s 51 -4.671243 2 C s
5 4.393112 1 Cl s 22 -3.856767 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.849026D+00
MO Center= 1.0D-01, -3.5D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.278054 4 C s 183 9.277767 8 C s
222 -4.399735 10 C s 261 -4.397422 12 C s
82 -3.632722 4 C s 179 -3.632413 8 C s
185 -3.448021 8 C py 89 3.297326 4 C pz
129 -2.463049 6 C s 158 -2.463587 7 C s
Vector 435 Occ=0.000000D+00 E= 4.944161D+00
MO Center= 9.4D-01, -5.4D-03, 4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.048474 10 C s 261 -5.042943 12 C s
129 4.144782 6 C s 158 -4.138207 7 C s
90 4.025866 4 C s 187 -4.029160 8 C s
125 -3.943718 6 C s 154 3.939995 7 C s
226 -3.331055 10 C s 265 3.325965 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960416D+00
MO Center= -1.3D-01, 8.8D-02, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.023670 6 C s 158 4.030960 7 C s
226 -2.934489 10 C s 265 -2.940037 12 C s
333 2.443443 15 C s 125 -2.378139 6 C s
154 -2.387126 7 C s 51 -2.279874 2 C s
90 -2.190585 4 C s 187 -2.183892 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035721D+00
MO Center= 5.7D-01, 4.6D-01, -5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.475499 10 C s 261 5.474138 12 C s
51 4.463547 2 C s 218 -3.047851 10 C s
257 -3.047621 12 C s 226 -2.603718 10 C s
265 -2.602535 12 C s 52 2.464530 2 C px
280 -2.120105 12 C dzz 264 2.082726 12 C pz
Vector 438 Occ=0.000000D+00 E= 5.071695D+00
MO Center= 2.4D-01, -2.2D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.950857 6 C s 154 -2.950577 7 C s
222 2.500309 10 C s 261 -2.503057 12 C s
227 -2.051183 10 C px 266 2.047811 12 C px
121 -1.351665 6 C s 150 1.351645 7 C s
173 1.224495 7 C dzz 142 -1.217645 6 C dyy
Vector 439 Occ=0.000000D+00 E= 5.128647D+00
MO Center= 1.5D+00, -6.1D-01, 7.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.427519 4 C s 183 5.428512 8 C s
47 -3.453476 2 C s 300 -3.257484 14 C s
358 -3.258912 16 C s 51 3.032128 2 C s
333 2.329488 15 C s 226 -2.273525 10 C s
265 -2.272473 12 C s 82 -1.968535 4 C s
Vector 440 Occ=0.000000D+00 E= 5.145149D+00
MO Center= 1.4D+00, -7.2D-01, 8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.649549 15 C s 300 -4.442518 14 C s
358 -4.444420 16 C s 47 4.238164 2 C s
325 -2.169697 15 C s 333 -2.052899 15 C s
222 1.736472 10 C s 261 1.740254 12 C s
296 1.654074 14 C s 354 1.654954 16 C s
Vector 441 Occ=0.000000D+00 E= 5.169434D+00
MO Center= -2.8D-01, 4.7D-01, -5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.893444 4 C s 183 7.891026 8 C s
47 -5.160663 2 C s 222 -4.762657 10 C s
261 -4.763727 12 C s 82 -2.631919 4 C s
179 -2.631444 8 C s 218 1.933829 10 C s
257 1.933960 12 C s 200 -1.703598 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.212570D+00
MO Center= 1.1D+00, -2.6D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.896480 15 C s 222 4.424695 10 C s
261 4.424729 12 C s 300 -4.411445 14 C s
358 -4.406317 16 C s 226 -2.831171 10 C s
265 -2.831432 12 C s 51 2.656958 2 C s
218 -1.826309 10 C s 257 -1.826097 12 C s
Vector 443 Occ=0.000000D+00 E= 5.229836D+00
MO Center= 8.4D-01, 4.6D-02, -1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.803998 10 C s 261 -7.799409 12 C s
125 5.916884 6 C s 154 -5.918114 7 C s
218 -2.530140 10 C s 257 2.528100 12 C s
300 2.432856 14 C s 358 -2.440399 16 C s
275 2.038921 12 C dxx 236 -2.015455 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.240409D+00
MO Center= 2.3D+00, -7.2D-02, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.801739 6 C s 154 -2.800919 7 C s
86 -2.240356 4 C s 183 2.243474 8 C s
300 2.095098 14 C s 358 -2.101202 16 C s
264 1.500564 12 C pz 222 -1.392633 10 C s
224 1.399448 10 C py 261 1.392823 12 C s
Vector 445 Occ=0.000000D+00 E= 5.265248D+00
MO Center= 2.1D+00, -8.6D-01, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.170465 15 C s 300 -4.327116 14 C s
358 -4.326408 16 C s 330 -2.258346 15 C px
325 -1.829991 15 C s 439 1.644913 23 H s
334 1.632042 15 C px 301 1.419760 14 C px
359 1.393526 16 C px 449 -1.344920 24 H s
Vector 446 Occ=0.000000D+00 E= 5.302237D+00
MO Center= -6.9D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.888409 6 C s 154 4.887760 7 C s
86 4.517799 4 C s 183 -4.517474 8 C s
155 2.709433 7 C px 126 -2.675643 6 C px
300 -2.393159 14 C s 358 2.385889 16 C s
379 1.922534 17 H s 399 -1.922288 19 H s
Vector 447 Occ=0.000000D+00 E= 5.404992D+00
MO Center= -5.1D-02, 3.7D-03, -6.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.755404 4 C s 183 -9.756277 8 C s
125 -6.974933 6 C s 154 6.975012 7 C s
222 6.652531 10 C s 261 -6.652301 12 C s
304 -4.778569 14 C s 362 4.778705 16 C s
82 -4.354231 4 C s 179 4.354621 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914615D+00
MO Center= 8.5D-01, -1.6D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.801994 4 C s 183 -6.799172 8 C s
47 6.282622 2 C s 300 3.469825 14 C s
358 3.457880 16 C s 125 3.066267 6 C s
154 3.057899 7 C s 296 2.672150 14 C s
354 2.667404 16 C s 329 2.411421 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917430D+00
MO Center= -5.1D-01, 5.2D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.591793 2 C s 51 -5.741018 2 C s
43 4.761071 2 C s 66 -3.048817 2 C dzz
300 -3.053054 14 C s 64 -3.031727 2 C dyy
61 -3.013649 2 C dxx 58 -2.910531 2 C dyy
60 -2.912400 2 C dzz 55 -2.885975 2 C dxx
Vector 450 Occ=0.000000D+00 E= 8.917947D+00
MO Center= 8.7D-01, -4.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.088841 6 C s 154 -7.111150 7 C s
358 -6.472689 16 C s 300 6.385395 14 C s
222 3.602210 10 C s 261 -3.543222 12 C s
354 -2.618237 16 C s 296 2.581850 14 C s
150 -2.041078 7 C s 121 2.025840 6 C s
Vector 451 Occ=0.000000D+00 E= 8.936299D+00
MO Center= 2.3D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.900466 15 C s 300 -5.072480 14 C s
358 -5.067338 16 C s 325 4.101202 15 C s
51 -3.167033 2 C s 343 -3.161675 15 C dxx
346 -2.822423 15 C dyy 348 -2.830232 15 C dzz
337 -2.697425 15 C dxx 340 -2.668161 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956112D+00
MO Center= 1.1D+00, -2.3D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.681183 10 C s 261 -7.668672 12 C s
125 4.511927 6 C s 154 -4.501682 7 C s
300 -4.454788 14 C s 358 4.442607 16 C s
183 -3.110430 8 C s 86 3.087135 4 C s
296 -2.642085 14 C s 354 2.637566 16 C s
Vector 453 Occ=0.000000D+00 E= 8.959338D+00
MO Center= 3.2D-01, -1.4D-02, 3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.126194 4 C s 183 9.120889 8 C s
222 -4.635007 10 C s 261 -4.653182 12 C s
125 -3.707481 6 C s 154 -3.716262 7 C s
51 -3.463951 2 C s 300 3.418462 14 C s
358 3.433393 16 C s 200 -2.344701 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005117D+00
MO Center= 5.2D-01, 1.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.954146 10 C s 261 -10.951421 12 C s
300 4.145238 14 C s 358 -4.148833 16 C s
86 -3.791360 4 C s 183 3.788376 8 C s
241 -2.516267 10 C dzz 278 2.485703 12 C dyy
280 2.431538 12 C dzz 239 -2.405616 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.015187D+00
MO Center= -1.2D-01, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.065848 6 C s 154 5.065139 7 C s
86 4.023571 4 C s 183 4.029230 8 C s
329 -3.642096 15 C s 51 -3.226837 2 C s
121 3.156822 6 C s 150 3.158352 7 C s
222 -3.083441 10 C s 261 -3.091374 12 C s
Vector 456 Occ=0.000000D+00 E= 9.045382D+00
MO Center= -2.2D-01, 7.4D-02, -9.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.845360 4 C s 183 -14.842881 8 C s
222 9.115149 10 C s 261 -9.114344 12 C s
125 -7.954390 6 C s 154 7.953932 7 C s
304 -6.614505 14 C s 362 6.615403 16 C s
105 -3.084992 4 C dzz 200 3.096914 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100674D+00
MO Center= 8.8D-01, 1.4D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.712628 10 C s 261 6.712257 12 C s
226 -5.087659 10 C s 265 -5.087342 12 C s
86 4.409154 4 C s 183 4.411302 8 C s
329 3.435886 15 C s 333 3.403839 15 C s
280 -2.318255 12 C dzz 239 -2.284738 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446669D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.285166 1 Cl s 51 -4.944537 2 C s
5 4.725625 1 Cl s 3 -3.144959 1 Cl s
26 -2.691068 1 Cl dxx 29 -2.687883 1 Cl dyy
31 -2.687379 1 Cl dzz 226 2.509036 10 C s
265 2.509000 12 C s 35 -2.334417 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623100D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.129677 4 C s 183 -4.130958 8 C s
11 2.608466 1 Cl py 8 2.591191 1 Cl py
12 2.286289 1 Cl pz 9 2.271147 1 Cl pz
222 2.089414 10 C s 261 -2.088957 12 C s
14 -1.879466 1 Cl py 185 1.766398 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642343D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.871952 2 C s 9 -2.541010 1 Cl pz
12 -2.553645 1 Cl pz 8 2.253696 1 Cl py
11 2.264876 1 Cl py 15 1.864711 1 Cl pz
14 -1.654300 1 Cl py 43 -1.525298 2 C s
226 -1.165788 10 C s 265 -1.166040 12 C s
Vector 461 Occ=0.000000D+00 E= 2.785172D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.863112 2 C s 7 -3.562393 1 Cl px
10 -3.534936 1 Cl px 13 2.879439 1 Cl px
51 -2.785241 2 C s 22 2.714237 1 Cl s
86 -2.391110 4 C s 183 -2.389331 8 C s
16 -2.359052 1 Cl px 6 -2.019226 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.555433D+01
MO Center= 2.0D+00, -3.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.771473 14 C s 358 5.770345 16 C s
329 4.292761 15 C s 226 -3.659007 10 C s
265 -3.658994 12 C s 129 3.378625 6 C s
158 3.378327 7 C s 47 3.325447 2 C s
296 3.262154 14 C s 354 3.261480 16 C s
Vector 463 Occ=0.000000D+00 E= 3.581962D+01
MO Center= 1.7D+00, -5.8D-01, 7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.190750 15 C s 300 -4.396557 14 C s
358 -4.398624 16 C s 321 -3.595577 15 C s
325 3.391057 15 C s 333 -3.332436 15 C s
343 -2.968552 15 C dxx 346 -2.893769 15 C dyy
348 -2.882494 15 C dzz 125 -2.521069 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592397D+01
MO Center= 1.5D+00, -2.3D-01, 3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.755520 14 C s 358 -7.754158 16 C s
125 3.427133 6 C s 154 -3.430937 7 C s
222 -2.851891 10 C s 261 2.856650 12 C s
296 2.771515 14 C s 354 -2.771075 16 C s
292 -2.733083 14 C s 350 2.732496 16 C s
Vector 465 Occ=0.000000D+00 E= 3.602699D+01
MO Center= -7.4D-01, -2.3D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.831827 2 C s 125 5.798771 6 C s
154 5.797673 7 C s 47 -5.197234 2 C s
86 -3.701351 4 C s 183 -3.700937 8 C s
22 -3.053146 1 Cl s 43 -2.995892 2 C s
121 2.675560 6 C s 150 2.675802 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612738D+01
MO Center= 2.6D-01, -4.4D-01, 5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.567443 6 C s 154 -5.562671 7 C s
222 -5.335629 10 C s 261 5.339041 12 C s
300 -5.036764 14 C s 358 5.038723 16 C s
121 2.756505 6 C s 150 -2.754535 7 C s
86 2.529268 4 C s 183 -2.529751 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625689D+01
MO Center= -4.7D-01, 5.7D-02, -8.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.788262 2 C s 47 8.466502 2 C s
125 5.437535 6 C s 154 5.436373 7 C s
43 4.239338 2 C s 86 -3.618416 4 C s
183 -3.617668 8 C s 39 -3.363422 2 C s
226 2.964311 10 C s 265 2.964914 12 C s
Vector 468 Occ=0.000000D+00 E= 3.643953D+01
MO Center= 4.6D-01, 2.1D-02, -1.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.032313 6 C s 154 -6.029169 7 C s
222 6.047929 10 C s 261 -6.032279 12 C s
86 -3.800324 4 C s 183 3.808839 8 C s
218 3.033067 10 C s 257 -3.025676 12 C s
214 -2.581884 10 C s 253 2.575662 12 C s
Vector 469 Occ=0.000000D+00 E= 3.651924D+01
MO Center= 1.0D+00, 2.6D-01, -2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.651664 10 C s 261 6.664469 12 C s
226 -3.967761 10 C s 265 -3.970615 12 C s
218 3.544763 10 C s 257 3.551360 12 C s
329 3.164074 15 C s 214 -2.835613 10 C s
253 -2.841277 12 C s 333 2.514418 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661542D+01
MO Center= 1.3D-01, 1.5D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.560980 4 C s 183 -5.561871 8 C s
47 5.056947 2 C s 51 3.066262 2 C s
82 -2.990092 4 C s 179 -2.991838 8 C s
78 2.489456 4 C s 175 2.490492 8 C s
222 2.362862 10 C s 261 2.358711 12 C s
Vector 471 Occ=0.000000D+00 E= 3.685066D+01
MO Center= 4.8D-02, 1.7D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.238456 4 C s 179 -4.236744 8 C s
222 3.275264 10 C s 261 -3.275282 12 C s
189 -2.853413 8 C py 78 -2.775549 4 C s
93 -2.785132 4 C pz 175 2.774124 8 C s
86 2.752728 4 C s 183 -2.749597 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214449D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979466 1 Cl s 3 -1.768070 1 Cl s
1 -1.555373 1 Cl s 6 1.408473 1 Cl s
51 -1.136568 2 C s 5 1.056115 1 Cl s
4 0.764863 1 Cl s 26 -0.635692 1 Cl dxx
29 -0.635204 1 Cl dyy 31 -0.635105 1 Cl dzz
center of mass
--------------
x = -0.16476341 y = 0.04128931 z = -0.05399234
moments of inertia (a.u.)
------------------
989.328222785949 319.494810331863 -432.487959545121
319.494810331863 2562.256852358370 40.366170779121
-432.487959545121 40.366170779121 2521.201961447568
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.973604 0.380581 0.380581 0.212443
1 0 1 0 -0.056975 0.282660 0.282660 -0.622295
1 0 0 1 0.106489 -0.312357 -0.312357 0.731203
2 2 0 0 -59.937002 -582.800189 -582.800189 1105.663376
2 1 1 0 1.395155 82.795642 82.795642 -164.196129
2 1 0 1 -1.786550 -112.143220 -112.143220 222.499890
2 0 2 0 -55.301494 -173.167516 -173.167516 291.033538
2 0 1 1 -0.010563 9.952155 9.952155 -19.914873
2 0 0 2 -55.427219 -183.675981 -183.675981 311.924742
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.304374 1.157789 -1.546723 -0.000460 -0.000185 0.000197
2 C -1.903846 1.279499 -1.540613 0.000353 0.000367 -0.000398
3 H -1.409430 2.604328 -3.030640 -0.000047 -0.000428 0.000492
4 C -0.600175 -1.287109 -1.798011 0.001219 0.000017 0.000193
5 H -1.079948 -2.344653 -3.498160 -0.000166 0.000246 -0.000370
6 C -1.352014 -2.592837 0.676075 -0.000665 -0.000263 -0.000334
7 C -1.434529 -0.389703 2.607464 -0.000678 0.000326 0.000206
8 C -0.720337 1.923215 1.016290 0.001199 -0.000128 0.000029
9 H -1.306991 3.724596 1.822462 -0.000166 0.000324 -0.000299
10 C 2.082663 1.844029 0.231325 -0.000647 0.000008 -0.000334
11 H 2.539084 3.637502 -0.681066 0.000041 0.000040 0.000065
12 C 2.165904 -0.380625 -1.719057 -0.000664 0.000313 -0.000079
13 H 2.663485 0.309511 -3.598797 0.000047 -0.000067 -0.000028
14 C 4.201059 -2.219276 -0.775964 0.000100 -0.000205 -0.000157
15 C 4.638532 -1.595588 2.017904 0.000330 -0.000103 0.000128
16 C 4.071618 1.234605 2.252274 0.000078 0.000200 0.000165
17 H -0.025035 -4.076456 1.200494 -0.000091 0.000259 0.000006
18 H -3.202734 -3.475578 0.487780 0.000120 -0.000204 0.000248
19 H -0.153227 -0.660283 4.195561 -0.000086 -0.000048 -0.000255
20 H -3.326727 -0.166529 3.388243 0.000123 -0.000206 0.000236
21 H 5.942103 -1.895724 -1.837713 -0.000040 -0.000179 0.000043
22 H 3.689720 -4.195314 -1.075824 -0.000078 0.000172 0.000148
23 H 6.553449 -2.059161 2.628348 0.000114 0.000014 -0.000018
24 H 3.359599 -2.688722 3.210117 0.000187 -0.000069 0.000090
25 H 5.784161 2.318212 1.857163 -0.000054 -0.000021 0.000185
26 H 3.466060 1.766306 4.151391 -0.000067 -0.000179 -0.000158
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 356.80 |
----------------------------------------
| WALL | 0.29 | 357.01 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -849.81368691 -1.7D-05 0.00064 0.00010 0.00624 0.02123 13697.7
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 1.80064 0.00047
2 Stretch 2 3 1.08704 -0.00064
3 Stretch 2 4 1.52943 -0.00007
4 Stretch 2 8 1.52939 -0.00008
5 Stretch 4 5 1.08953 0.00022
6 Stretch 4 6 1.53291 0.00021
7 Stretch 4 12 1.54091 -0.00030
8 Stretch 6 7 1.55103 0.00005
9 Stretch 6 17 1.08926 -0.00024
10 Stretch 6 18 1.08962 -0.00004
11 Stretch 7 8 1.53292 0.00021
12 Stretch 7 19 1.08926 -0.00024
13 Stretch 7 20 1.08962 -0.00005
14 Stretch 8 9 1.08952 0.00021
15 Stretch 8 10 1.54092 -0.00030
16 Stretch 10 11 1.09187 0.00002
17 Stretch 10 12 1.56622 0.00003
18 Stretch 10 16 1.53476 0.00040
19 Stretch 12 13 1.09186 0.00001
20 Stretch 12 14 1.53479 0.00041
21 Stretch 14 15 1.53243 0.00018
22 Stretch 14 21 1.09262 -0.00008
23 Stretch 14 22 1.09171 -0.00017
24 Stretch 15 16 1.53245 0.00019
25 Stretch 15 23 1.09150 0.00010
26 Stretch 15 24 1.09118 -0.00003
27 Stretch 16 25 1.09261 -0.00009
28 Stretch 16 26 1.09170 -0.00017
29 Bend 1 2 3 105.20629 0.00009
30 Bend 1 2 4 114.76212 -0.00002
31 Bend 1 2 8 114.75844 -0.00002
32 Bend 2 4 5 115.12321 -0.00001
33 Bend 2 4 6 101.95540 -0.00005
34 Bend 2 4 12 98.60452 -0.00004
35 Bend 2 8 7 101.95592 -0.00005
36 Bend 2 8 9 115.12539 -0.00002
37 Bend 2 8 10 98.60594 -0.00004
38 Bend 3 2 4 113.55071 -0.00007
39 Bend 3 2 8 113.54788 -0.00007
40 Bend 4 2 8 95.27124 0.00007
41 Bend 4 6 7 103.37304 -0.00006
42 Bend 4 6 17 112.03431 -0.00002
43 Bend 4 6 18 110.39047 0.00013
44 Bend 4 12 10 103.01111 0.00002
45 Bend 4 12 13 107.96893 -0.00004
46 Bend 4 12 14 118.55654 0.00005
47 Bend 5 4 6 114.40962 -0.00002
48 Bend 5 4 12 113.80615 -0.00002
49 Bend 6 4 12 111.32820 0.00014
50 Bend 6 7 8 103.37144 -0.00006
51 Bend 6 7 19 113.08280 -0.00002
52 Bend 6 7 20 110.92857 0.00000
53 Bend 7 6 17 113.08140 -0.00002
54 Bend 7 6 18 110.92805 -0.00000
55 Bend 7 8 9 114.40904 -0.00002
56 Bend 7 8 10 111.32644 0.00014
57 Bend 8 7 19 112.04121 -0.00001
58 Bend 8 7 20 110.38371 0.00013
59 Bend 8 10 11 107.96869 -0.00004
60 Bend 8 10 12 103.01182 0.00002
61 Bend 8 10 16 118.55523 0.00005
62 Bend 9 8 10 113.80486 -0.00002
63 Bend 10 12 13 110.83739 0.00001
64 Bend 10 12 14 106.37710 -0.00002
65 Bend 10 16 15 106.45218 0.00009
66 Bend 10 16 25 108.97672 -0.00002
67 Bend 10 16 26 112.70582 -0.00001
68 Bend 11 10 12 110.83767 0.00001
69 Bend 11 10 16 109.82038 -0.00001
70 Bend 12 10 16 106.37687 -0.00002
71 Bend 12 14 15 106.45031 0.00008
72 Bend 12 14 21 108.97376 -0.00002
73 Bend 12 14 22 112.70764 -0.00001
74 Bend 13 12 14 109.81953 -0.00001
75 Bend 14 15 16 105.01020 -0.00009
76 Bend 14 15 23 112.17115 0.00005
77 Bend 14 15 24 110.48351 0.00002
78 Bend 15 14 21 109.57123 -0.00004
79 Bend 15 14 22 112.57931 -0.00004
80 Bend 15 16 25 109.57548 -0.00004
81 Bend 15 16 26 112.57204 -0.00004
82 Bend 16 15 23 112.17518 0.00005
83 Bend 16 15 24 110.48015 0.00001
84 Bend 17 6 18 107.08149 -0.00004
85 Bend 19 7 20 107.08084 -0.00004
86 Bend 21 14 22 106.52006 0.00001
87 Bend 23 15 24 106.59198 -0.00004
88 Bend 25 16 26 106.52053 0.00002
89 Torsion 1 2 4 5 58.41928 0.00006
90 Torsion 1 2 4 6 -66.04208 0.00013
91 Torsion 1 2 4 12 179.87577 0.00001
92 Torsion 1 2 8 7 66.04390 -0.00012
93 Torsion 1 2 8 9 -58.41836 -0.00006
94 Torsion 1 2 8 10 -179.87524 -0.00001
95 Torsion 2 4 6 7 -34.24306 -0.00003
96 Torsion 2 4 6 17 -156.31168 0.00003
97 Torsion 2 4 6 18 84.44643 0.00000
98 Torsion 2 4 12 10 36.68576 -0.00004
99 Torsion 2 4 12 13 -80.62086 -0.00004
100 Torsion 2 4 12 14 153.76527 -0.00002
101 Torsion 2 8 7 6 34.24640 0.00003
102 Torsion 2 8 7 19 156.31937 -0.00003
103 Torsion 2 8 7 20 -84.43960 -0.00000
104 Torsion 2 8 10 11 80.62599 0.00003
105 Torsion 2 8 10 12 -36.68119 0.00003
106 Torsion 2 8 10 16 -153.76022 0.00002
107 Torsion 3 2 4 5 -62.65494 0.00001
108 Torsion 3 2 4 6 172.88371 0.00007
109 Torsion 3 2 4 12 58.80155 -0.00005
110 Torsion 3 2 8 7 -172.88705 -0.00007
111 Torsion 3 2 8 9 62.65069 -0.00001
112 Torsion 3 2 8 10 -58.80619 0.00005
113 Torsion 4 2 8 7 -54.33775 -0.00014
114 Torsion 4 2 8 9 -178.80002 -0.00008
115 Torsion 4 2 8 10 59.74311 -0.00002
116 Torsion 4 6 7 8 -0.00128 0.00000
117 Torsion 4 6 7 19 -121.37417 0.00006
118 Torsion 4 6 7 20 118.30636 0.00012
119 Torsion 4 12 10 8 -0.00361 -0.00000
120 Torsion 4 12 10 11 -115.26454 0.00003
121 Torsion 4 12 10 16 125.39490 0.00006
122 Torsion 4 12 14 15 -96.90938 -0.00006
123 Torsion 4 12 14 21 145.00038 -0.00005
124 Torsion 4 12 14 22 26.97719 -0.00006
125 Torsion 5 4 2 8 178.79803 0.00008
126 Torsion 5 4 6 7 -159.17988 0.00003
127 Torsion 5 4 6 17 78.75151 0.00010
128 Torsion 5 4 6 18 -40.49039 0.00006
129 Torsion 5 4 12 10 159.10360 -0.00009
130 Torsion 5 4 12 13 41.79697 -0.00009
131 Torsion 5 4 12 14 -83.81689 -0.00007
132 Torsion 6 4 2 8 54.33668 0.00014
133 Torsion 6 4 12 10 -69.81295 -0.00000
134 Torsion 6 4 12 13 172.88043 -0.00000
135 Torsion 6 4 12 14 47.26657 0.00002
136 Torsion 6 7 8 9 159.18596 -0.00003
137 Torsion 6 7 8 10 -70.04604 0.00005
138 Torsion 7 6 4 12 70.04811 -0.00005
139 Torsion 7 8 10 11 -172.87457 0.00000
140 Torsion 7 8 10 12 69.81825 0.00000
141 Torsion 7 8 10 16 -47.26078 -0.00002
142 Torsion 8 2 4 12 -59.74548 0.00002
143 Torsion 8 7 6 17 121.36352 -0.00006
144 Torsion 8 7 6 18 -118.31750 -0.00012
145 Torsion 8 10 12 13 115.25712 -0.00003
146 Torsion 8 10 12 14 -125.40337 -0.00006
147 Torsion 8 10 16 15 96.91739 0.00006
148 Torsion 8 10 16 25 -144.98480 0.00006
149 Torsion 8 10 16 26 -26.96020 0.00006
150 Torsion 9 8 7 19 -78.74107 -0.00009
151 Torsion 9 8 7 20 40.49995 -0.00006
152 Torsion 9 8 10 11 -41.79472 0.00009
153 Torsion 9 8 10 12 -159.10191 0.00008
154 Torsion 9 8 10 16 83.81907 0.00007
155 Torsion 10 8 7 19 52.02694 -0.00001
156 Torsion 10 8 7 20 171.26796 0.00002
157 Torsion 10 12 14 15 18.37447 -0.00002
158 Torsion 10 12 14 21 -99.71577 -0.00001
159 Torsion 10 12 14 22 142.26104 -0.00001
160 Torsion 10 16 15 14 29.78454 -0.00006
161 Torsion 10 16 15 23 151.87131 -0.00003
162 Torsion 10 16 15 24 -89.35196 -0.00004
163 Torsion 11 10 12 13 -0.00382 0.00000
164 Torsion 11 10 12 14 119.33570 -0.00003
165 Torsion 11 10 16 15 -138.36852 0.00003
166 Torsion 11 10 16 25 -20.27071 0.00002
167 Torsion 11 10 16 26 97.75389 0.00002
168 Torsion 12 4 6 17 -52.02050 0.00001
169 Torsion 12 4 6 18 -171.26240 -0.00002
170 Torsion 12 10 16 15 -18.36643 0.00002
171 Torsion 12 10 16 25 99.73139 0.00001
172 Torsion 12 10 16 26 -142.24401 0.00001
173 Torsion 12 14 15 16 -29.78709 0.00007
174 Torsion 12 14 15 23 -151.87648 0.00003
175 Torsion 12 14 15 24 89.34715 0.00004
176 Torsion 13 12 10 16 -119.34437 0.00003
177 Torsion 13 12 14 15 138.37590 -0.00003
178 Torsion 13 12 14 21 20.28566 -0.00002
179 Torsion 13 12 14 22 -97.73753 -0.00002
180 Torsion 14 12 10 16 -0.00486 0.00000
181 Torsion 14 15 16 25 -87.91778 -0.00007
182 Torsion 14 15 16 26 153.74510 -0.00004
183 Torsion 16 15 14 21 87.90846 0.00007
184 Torsion 16 15 14 22 -153.75325 0.00004
185 Torsion 17 6 7 19 -0.00936 -0.00000
186 Torsion 17 6 7 20 -120.32883 0.00006
187 Torsion 18 6 7 19 120.30962 -0.00006
188 Torsion 18 6 7 20 -0.00985 -0.00000
189 Torsion 21 14 15 23 -34.18093 0.00004
190 Torsion 21 14 15 24 -152.95729 0.00005
191 Torsion 22 14 15 23 84.15736 0.00001
192 Torsion 22 14 15 24 -34.61901 0.00002
193 Torsion 23 15 16 25 34.16900 -0.00004
194 Torsion 23 15 16 26 -84.16813 -0.00001
195 Torsion 24 15 16 25 152.94573 -0.00005
196 Torsion 24 15 16 26 34.60860 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08371E-06
Largest S eigenvalue : 8.32727E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.08D-06 1.60D-06 4.05D-06 4.88D-06 8.33D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 13699.1
Time prior to 1st pass: 13699.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8136948184 -1.62D+03 2.82D-05 1.69D-05 13866.1
d= 0,ls=0.0,diis 2 -849.8136973726 -2.55D-06 2.85D-06 3.59D-07 14033.1
d= 0,ls=0.0,diis 3 -849.8136973834 -1.09D-08 1.31D-06 3.80D-07 14200.0
Total DFT energy = -849.813697383417
One electron energy = -2686.539977584855
Coulomb energy = 1156.431416901849
Exchange-Corr. energy = -87.709162391509
Nuclear repulsion energy = 768.004025691098
Numeric. integr. density = 91.999918095400
Total iterative time = 500.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028063D+01
MO Center= -1.0D+00, 6.8D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565265 2 C s 39 0.454929 2 C s
51 -0.051294 2 C s 47 0.049013 2 C s
43 0.029139 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023316D+01
MO Center= -3.4D-01, -9.1D-02, -4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.456336 4 C s 78 0.367086 4 C s
174 -0.333017 8 C s 175 -0.267868 8 C s
261 0.049161 12 C s 222 -0.041063 10 C s
125 0.040763 6 C s 82 0.040544 4 C s
154 -0.038165 7 C s 86 -0.037059 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023314D+01
MO Center= -3.6D-01, 4.3D-01, 2.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.456311 8 C s 175 0.367122 8 C s
77 0.332984 4 C s 78 0.267918 4 C s
179 0.038389 8 C s 222 0.032983 10 C s
51 -0.030952 2 C s 82 0.027324 4 C s
Vector 5 Occ=2.000000D+00 E=-1.022982D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.401328 12 C s 213 0.397512 10 C s
253 0.322865 12 C s 214 0.319795 10 C s
257 0.026473 12 C s 218 0.026216 10 C s
Vector 6 Occ=2.000000D+00 E=-1.022961D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.401365 10 C s 252 -0.397549 12 C s
214 0.322916 10 C s 253 -0.319846 12 C s
86 -0.052830 4 C s 183 0.052931 8 C s
218 0.027392 10 C s 257 -0.027139 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022002D+01
MO Center= 2.2D+00, -5.0D-01, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.443396 14 C s 292 0.356977 14 C s
349 0.341132 16 C s 350 0.274673 16 C s
320 0.079963 15 C s 321 0.064406 15 C s
300 0.041971 14 C s 358 0.030929 16 C s
Vector 8 Occ=2.000000D+00 E=-1.022000D+01
MO Center= 2.2D+00, -3.1D-02, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.446928 16 C s 350 0.359712 16 C s
291 -0.345736 14 C s 292 -0.278239 14 C s
358 0.047493 16 C s 300 -0.038087 14 C s
Vector 9 Occ=2.000000D+00 E=-1.021878D+01
MO Center= 2.4D+00, -8.3D-01, 1.1D+00, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.559400 15 C s 321 0.450294 15 C s
291 -0.056991 14 C s 349 -0.057144 16 C s
329 0.056664 15 C s 292 -0.045868 14 C s
350 -0.045992 16 C s 51 -0.028545 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021767D+01
MO Center= -7.4D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.400153 6 C s 145 0.399107 7 C s
117 0.322017 6 C s 146 0.321175 7 C s
125 0.046423 6 C s 154 0.046369 7 C s
86 -0.026829 4 C s 183 -0.026883 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021744D+01
MO Center= -7.4D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399142 6 C s 145 -0.400187 7 C s
117 0.321189 6 C s 146 -0.322031 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518437D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609601 1 Cl s 3 0.503268 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028702 1 Cl s 51 -0.025320 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254797D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230357 1 Cl px 10 0.330355 1 Cl px
13 0.054223 1 Cl px 8 0.034760 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245830D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925829 1 Cl py 9 0.811318 1 Cl pz
11 0.248523 1 Cl py 12 0.217785 1 Cl pz
14 0.039954 1 Cl py 15 0.035013 1 Cl pz
7 -0.034595 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245756D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926387 1 Cl pz 8 -0.811311 1 Cl py
12 0.248671 1 Cl pz 11 -0.217781 1 Cl py
15 0.039977 1 Cl pz 14 -0.035011 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333594D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234033 2 C s 5 0.196228 1 Cl s
82 0.182423 4 C s 179 0.182428 8 C s
218 0.147287 10 C s 257 0.147287 12 C s
121 0.114099 6 C s 150 0.114101 7 C s
4 -0.109753 1 Cl s 22 0.083308 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.621654D-01
MO Center= -1.3D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.430056 1 Cl s 4 -0.239476 1 Cl s
43 0.161422 2 C s 325 -0.159715 15 C s
6 0.157906 1 Cl s 296 -0.155514 14 C s
354 -0.155514 16 C s 22 0.140982 1 Cl s
218 -0.133176 10 C s 257 -0.133177 12 C s
Vector 18 Occ=2.000000D+00 E=-8.205397D-01
MO Center= -3.4D-01, -3.2D-02, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436123 1 Cl s 4 -0.240815 1 Cl s
325 0.170123 15 C s 6 0.158924 1 Cl s
296 0.148584 14 C s 354 0.148577 16 C s
121 -0.141850 6 C s 150 -0.141846 7 C s
3 -0.131220 1 Cl s 22 0.114772 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.741355D-01
MO Center= 5.8D-01, 2.9D-02, -8.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200835 4 C s 179 -0.200827 8 C s
218 -0.173199 10 C s 257 0.173195 12 C s
296 0.162745 14 C s 354 -0.162748 16 C s
121 0.113486 6 C s 150 -0.113479 7 C s
86 0.100208 4 C s 183 -0.100216 8 C s
Vector 20 Occ=2.000000D+00 E=-7.620854D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231332 6 C s 150 0.231331 7 C s
325 0.165782 15 C s 218 -0.152152 10 C s
257 -0.152157 12 C s 43 -0.111285 2 C s
117 -0.085791 6 C s 146 -0.085791 7 C s
5 0.081756 1 Cl s 296 0.070363 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073334D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246675 14 C s 354 -0.246672 16 C s
82 -0.150527 4 C s 179 0.150535 8 C s
86 -0.139533 4 C s 183 0.139541 8 C s
121 -0.138425 6 C s 150 0.138416 7 C s
292 -0.089311 14 C s 350 0.089309 16 C s
Vector 22 Occ=2.000000D+00 E=-6.917052D-01
MO Center= 3.3D-01, 4.1D-02, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270886 2 C s 5 0.255980 1 Cl s
51 0.246374 2 C s 325 -0.230790 15 C s
218 0.165448 10 C s 257 0.165455 12 C s
226 -0.143940 10 C s 265 -0.143927 12 C s
4 -0.140759 1 Cl s 6 0.111891 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.119975D-01
MO Center= 7.8D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225791 6 C s 150 -0.225786 7 C s
218 0.158734 10 C s 257 -0.158729 12 C s
296 0.099956 14 C s 354 -0.099978 16 C s
125 0.085794 6 C s 154 -0.085795 7 C s
117 -0.078650 6 C s 146 0.078648 7 C s
Vector 24 Occ=2.000000D+00 E=-5.922940D-01
MO Center= 1.4D+00, -2.2D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238744 15 C s 296 -0.195558 14 C s
354 -0.195551 16 C s 43 -0.174929 2 C s
5 0.142321 1 Cl s 51 0.106984 2 C s
449 0.096622 24 H s 6 0.087228 1 Cl s
16 -0.086472 1 Cl px 4 -0.080862 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748494D-01
MO Center= -2.6D-01, 1.7D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216809 2 C s 82 -0.188097 4 C s
179 -0.188093 8 C s 5 -0.114197 1 Cl s
68 0.102096 3 H s 86 -0.099961 4 C s
183 -0.099964 8 C s 333 -0.098386 15 C s
124 0.085651 6 C pz 67 0.083818 3 H s
Vector 26 Occ=2.000000D+00 E=-5.374978D-01
MO Center= 3.1D-02, 8.2D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121709 8 C py 107 -0.116134 5 H s
204 -0.116123 9 H s 85 0.113274 4 C pz
220 -0.100341 10 C py 260 0.100786 12 C pz
153 -0.092171 7 C pz 123 0.091437 6 C py
46 0.085740 2 C pz 68 -0.085549 3 H s
Vector 27 Occ=2.000000D+00 E=-5.336417D-01
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182014 10 C s 257 -0.182009 12 C s
86 0.143184 4 C s 183 -0.143191 8 C s
222 0.141532 10 C s 261 -0.141494 12 C s
82 0.113872 4 C s 179 -0.113877 8 C s
121 -0.105647 6 C s 150 0.105650 7 C s
Vector 28 Occ=2.000000D+00 E=-5.174871D-01
MO Center= 7.0D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.136961 2 C s 326 -0.098693 15 C px
68 0.095995 3 H s 122 0.093075 6 C px
151 0.092834 7 C px 226 -0.082296 10 C s
265 -0.082282 12 C s 439 -0.080868 23 H s
333 0.080428 15 C s 355 -0.076783 16 C px
Vector 29 Occ=2.000000D+00 E=-4.924738D-01
MO Center= 9.3D-01, -6.7D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130014 1 Cl px 22 0.119109 1 Cl s
52 0.115754 2 C px 129 0.113183 6 C s
158 0.113219 7 C s 298 0.103507 14 C py
6 -0.098544 1 Cl s 357 -0.097369 16 C pz
44 -0.091605 2 C px 5 -0.086192 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.566120D-01
MO Center= 1.0D+00, -2.9D-01, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.135902 24 H s 51 -0.129731 2 C s
16 0.125829 1 Cl px 326 -0.105014 15 C px
328 0.099461 15 C pz 22 0.096545 1 Cl s
355 -0.092471 16 C px 448 0.092406 24 H s
327 -0.091131 15 C py 297 -0.088161 14 C px
Vector 31 Occ=2.000000D+00 E=-4.479540D-01
MO Center= 1.0D+00, -6.8D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.117211 10 C s 261 -0.117212 12 C s
419 0.109478 21 H s 459 -0.109490 25 H s
297 0.099203 14 C px 355 -0.099402 16 C px
86 0.097548 4 C s 183 -0.097553 8 C s
180 0.092825 8 C px 83 -0.092300 4 C px
Vector 32 Occ=2.000000D+00 E=-4.346436D-01
MO Center= -6.2D-01, -2.5D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.213827 1 Cl px 51 -0.151280 2 C s
151 0.146598 7 C px 122 0.145555 6 C px
44 -0.138946 2 C px 7 -0.136614 1 Cl px
22 0.136025 1 Cl s 6 -0.112452 1 Cl s
155 0.108724 7 C px 389 -0.108567 18 H s
Vector 33 Occ=2.000000D+00 E=-3.947970D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.185466 1 Cl px 326 0.164217 15 C px
52 0.144456 2 C px 439 0.142439 23 H s
22 0.139475 1 Cl s 330 0.127973 15 C px
7 -0.118563 1 Cl px 322 0.112665 15 C px
44 -0.108679 2 C px 438 0.102649 23 H s
Vector 34 Occ=2.000000D+00 E=-3.879000D-01
MO Center= 5.3D-01, -1.0D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.129518 10 C s 261 -0.129458 12 C s
182 0.121520 8 C pz 125 -0.117467 6 C s
154 0.117607 7 C s 84 0.112885 4 C py
86 0.112674 4 C s 183 -0.112487 8 C s
357 -0.106599 16 C pz 298 -0.097699 14 C py
Vector 35 Occ=2.000000D+00 E=-3.869744D-01
MO Center= -7.4D-01, -4.7D-02, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174392 7 C pz 123 0.173268 6 C py
16 -0.149780 1 Cl px 127 0.136253 6 C py
157 -0.135719 7 C pz 50 -0.128768 2 C pz
46 -0.122459 2 C pz 49 0.115306 2 C py
149 -0.115162 7 C pz 119 0.114435 6 C py
Vector 36 Occ=2.000000D+00 E=-3.783109D-01
MO Center= -3.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.281691 4 C s 183 -0.281690 8 C s
185 0.200420 8 C py 89 0.185518 4 C pz
181 0.158914 8 C py 85 0.144867 4 C pz
222 0.135394 10 C s 261 -0.135396 12 C s
304 -0.133988 14 C s 362 0.134002 16 C s
Vector 37 Occ=2.000000D+00 E=-3.684135D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156241 16 C px 297 0.154705 14 C px
86 0.125463 4 C s 183 -0.125488 8 C s
222 0.118546 10 C s 261 -0.118503 12 C s
125 -0.105557 6 C s 154 0.105510 7 C s
122 0.103645 6 C px 151 -0.103736 7 C px
Vector 38 Occ=2.000000D+00 E=-3.600690D-01
MO Center= -2.3D-01, -2.8D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199708 7 C py 124 0.187737 6 C pz
16 0.129889 1 Cl px 148 -0.128662 7 C py
120 0.120568 6 C pz 156 -0.119183 7 C py
128 0.109726 6 C pz 123 0.098793 6 C py
85 -0.096732 4 C pz 181 0.093103 8 C py
Vector 39 Occ=2.000000D+00 E=-3.536224D-01
MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.185740 16 C py 327 -0.176540 15 C py
299 0.172560 14 C pz 328 -0.154729 15 C pz
360 0.127219 16 C py 352 0.121767 16 C py
86 -0.118008 4 C s 183 0.118005 8 C s
303 0.114905 14 C pz 298 0.114248 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433031D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147544 10 C pz 259 -0.141557 12 C py
299 -0.130843 14 C pz 328 0.122482 15 C pz
356 0.115051 16 C py 357 -0.112604 16 C pz
225 0.111110 10 C pz 263 -0.105870 12 C py
327 -0.105537 15 C py 16 -0.098379 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.398780D-01
MO Center= -3.7D-01, -2.7D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.172925 1 Cl py 18 0.151590 1 Cl pz
379 -0.136313 17 H s 399 0.136339 19 H s
86 0.134698 4 C s 183 -0.134617 8 C s
122 -0.107966 6 C px 151 0.107841 7 C px
20 0.106426 1 Cl py 8 -0.105167 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289815D-01
MO Center= 1.4D+00, -2.1D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154824 24 H s 51 0.151051 2 C s
419 -0.131311 21 H s 459 -0.131311 25 H s
326 0.121841 15 C px 297 -0.109774 14 C px
16 -0.108523 1 Cl px 355 -0.107878 16 C px
439 0.107850 23 H s 18 0.102512 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.198220D-01
MO Center= 6.4D-01, -3.3D-02, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141097 10 C py 260 -0.128895 12 C pz
259 -0.126414 12 C py 224 0.112711 10 C py
107 -0.110959 5 H s 204 -0.110960 9 H s
221 0.105650 10 C pz 180 0.104796 8 C px
264 -0.104436 12 C pz 83 0.101411 4 C px
Vector 44 Occ=2.000000D+00 E=-3.056947D-01
MO Center= 5.9D-02, 6.1D-02, -6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.138047 11 H s 282 -0.138043 13 H s
17 0.111403 1 Cl py 182 0.107949 8 C pz
84 0.101499 4 C py 389 0.099563 18 H s
409 -0.099538 20 H s 18 0.097384 1 Cl pz
180 -0.094098 8 C px 83 0.092983 4 C px
Vector 45 Occ=2.000000D+00 E=-3.011224D-01
MO Center= -2.2D+00, 5.5D-01, -7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381465 1 Cl pz 17 -0.333542 1 Cl py
22 0.309908 1 Cl s 47 0.277590 2 C s
52 0.270850 2 C px 21 0.265467 1 Cl pz
9 -0.232567 1 Cl pz 20 -0.232208 1 Cl py
8 0.203269 1 Cl py 15 0.173667 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.901600D-01
MO Center= -1.5D+00, 4.0D-01, -5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.327374 1 Cl py 18 0.286935 1 Cl pz
20 0.228475 1 Cl py 21 0.200252 1 Cl pz
8 -0.196804 1 Cl py 9 -0.172493 1 Cl pz
14 0.146550 1 Cl py 83 -0.131756 4 C px
15 0.128447 1 Cl pz 180 0.128600 8 C px
Vector 47 Occ=0.000000D+00 E=-7.305512D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.783709 15 C s 129 1.721263 6 C s
158 1.721075 7 C s 245 -1.162724 11 H s
284 -1.162654 13 H s 304 1.003878 14 C s
362 1.003707 16 C s 70 -0.918651 3 H s
109 -0.820323 5 H s 206 -0.820337 9 H s
Vector 48 Occ=0.000000D+00 E= 9.671765D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.183647 6 C s 158 3.183769 7 C s
333 3.086968 15 C s 226 -2.392731 10 C s
265 -2.393059 12 C s 70 1.505778 3 H s
441 -1.350611 23 H s 51 -1.258108 2 C s
90 -1.251323 4 C s 187 -1.251089 8 C s
Vector 49 Occ=0.000000D+00 E= 1.348823D-02
MO Center= 1.1D+00, -1.8D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.263797 23 H s 109 -1.483491 5 H s
206 -1.484016 9 H s 391 -1.483320 18 H s
411 -1.483415 20 H s 334 -1.446145 15 C px
70 -1.356672 3 H s 421 1.281791 21 H s
461 1.281797 25 H s 22 1.265801 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.485174D-02
MO Center= 1.1D+00, -1.5D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.573640 14 C s 362 -2.573949 16 C s
189 -2.381663 8 C py 109 -2.306922 5 H s
206 2.306412 9 H s 93 -2.249465 4 C pz
431 -1.894426 22 H s 471 1.894300 26 H s
227 -1.699040 10 C px 90 1.657107 4 C s
Vector 51 Occ=0.000000D+00 E= 2.558225D-02
MO Center= -1.7D+00, -4.8D-02, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.328480 1 Cl s 51 -3.762442 2 C s
52 2.759995 2 C px 333 -2.298447 15 C s
391 -1.747703 18 H s 411 -1.747870 20 H s
23 1.600188 1 Cl px 90 -1.451523 4 C s
187 -1.451868 8 C s 421 -1.194589 21 H s
Vector 52 Occ=0.000000D+00 E= 3.233940D-02
MO Center= 4.2D-01, 2.0D-01, -2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.712981 3 H s 109 -2.255025 5 H s
206 -2.257604 9 H s 54 2.194824 2 C pz
451 2.040938 24 H s 189 2.016319 8 C py
53 -1.969517 2 C py 93 -1.946751 4 C pz
22 -1.813383 1 Cl s 51 1.772013 2 C s
Vector 53 Occ=0.000000D+00 E= 3.295609D-02
MO Center= 7.2D-01, 8.9D-02, -7.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.219037 11 H s 284 -3.219100 13 H s
268 -2.586491 12 C pz 228 -2.449476 10 C py
391 1.957455 18 H s 411 -1.957052 20 H s
109 -1.895770 5 H s 206 1.893216 9 H s
92 -1.868706 4 C py 431 1.759407 22 H s
Vector 54 Occ=0.000000D+00 E= 3.775799D-02
MO Center= 9.6D-01, -2.0D-02, 6.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.834034 1 Cl s 52 5.245913 2 C px
441 -4.256286 23 H s 334 3.978244 15 C px
333 -2.877618 15 C s 70 -2.839869 3 H s
245 2.559953 11 H s 268 2.556915 12 C pz
284 2.559550 13 H s 109 -2.507267 5 H s
Vector 55 Occ=0.000000D+00 E= 3.870001D-02
MO Center= 8.0D-01, -6.1D-02, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.313822 5 H s 206 -3.313866 9 H s
421 -2.868976 21 H s 461 2.869975 25 H s
304 2.713587 14 C s 362 -2.714132 16 C s
189 2.679271 8 C py 391 2.574746 18 H s
411 -2.574244 20 H s 93 2.549440 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.233265D-02
MO Center= -7.6D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.315489 1 Cl s 52 3.666052 2 C px
441 1.960380 23 H s 391 1.876572 18 H s
411 1.877118 20 H s 23 1.500641 1 Cl px
431 -1.452615 22 H s 471 -1.452268 26 H s
266 1.211110 12 C px 227 1.190499 10 C px
Vector 57 Occ=0.000000D+00 E= 6.440879D-02
MO Center= 1.8D+00, 3.5D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.437610 3 H s 441 -4.439197 23 H s
421 4.361949 21 H s 461 4.359658 25 H s
245 -4.214889 11 H s 284 -4.216401 13 H s
334 3.362627 15 C px 51 -3.224741 2 C s
305 -2.934217 14 C px 363 -2.922030 16 C px
Vector 58 Occ=0.000000D+00 E= 6.658767D-02
MO Center= 1.5D-01, -4.8D-01, 5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.526875 18 H s 411 -5.527582 20 H s
159 -3.663024 7 C px 130 3.623347 6 C px
431 -3.507463 22 H s 471 3.507073 26 H s
421 3.218234 21 H s 461 -3.219773 25 H s
109 -3.157604 5 H s 206 3.160291 9 H s
Vector 59 Occ=0.000000D+00 E= 6.994613D-02
MO Center= 3.7D-01, -3.7D-01, 4.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.550750 24 H s 333 -4.586599 15 C s
70 -4.432258 3 H s 52 4.342979 2 C px
431 -4.337742 22 H s 471 -4.338595 26 H s
109 3.924917 5 H s 206 3.922221 9 H s
22 3.820976 1 Cl s 334 3.772517 15 C px
Vector 60 Occ=0.000000D+00 E= 7.147246D-02
MO Center= 8.3D-01, -6.0D-03, 4.2D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.515593 11 H s 284 -7.514802 13 H s
268 -6.841580 12 C pz 228 -6.563581 10 C py
381 -6.053935 17 H s 401 6.053835 19 H s
189 5.275821 8 C py 93 5.197418 4 C pz
109 4.483625 5 H s 206 -4.483861 9 H s
Vector 61 Occ=0.000000D+00 E= 8.128672D-02
MO Center= -1.7D-01, -6.8D-01, 7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.293634 2 C s 451 -6.208485 24 H s
129 -6.058043 6 C s 158 -6.058420 7 C s
333 5.207096 15 C s 441 4.428016 23 H s
334 -4.067403 15 C px 381 3.936482 17 H s
401 3.938999 19 H s 226 -3.079054 10 C s
Vector 62 Occ=0.000000D+00 E= 9.032686D-02
MO Center= 1.8D+00, -2.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.459617 2 C s 226 -11.128525 10 C s
265 -11.128398 12 C s 333 9.097887 15 C s
451 -3.970525 24 H s 91 3.656193 4 C px
188 3.576221 8 C px 441 3.470480 23 H s
334 -2.788772 15 C px 54 2.474807 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.295893D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.029487 17 H s 401 -5.028293 19 H s
431 -3.147875 22 H s 471 3.148890 26 H s
130 -2.933225 6 C px 159 2.891441 7 C px
188 -2.462115 8 C px 391 -2.441089 18 H s
411 2.440704 20 H s 91 2.410884 4 C px
Vector 64 Occ=0.000000D+00 E= 9.468518D-02
MO Center= 8.7D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.385079 2 C s 129 -7.454108 6 C s
158 -7.452632 7 C s 70 5.168458 3 H s
54 5.085791 2 C pz 22 -4.684593 1 Cl s
53 -4.546802 2 C py 90 3.303297 4 C s
187 3.305148 8 C s 109 3.288059 5 H s
Vector 65 Occ=0.000000D+00 E= 1.043888D-01
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.010235 18 H s 411 -9.009771 20 H s
381 -8.628718 17 H s 401 8.586036 19 H s
159 -8.133249 7 C px 130 8.074567 6 C px
431 7.375249 22 H s 471 -7.395530 26 H s
421 -6.655415 21 H s 461 6.660947 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046025D-01
MO Center= 7.9D-02, -8.4D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.080320 10 C s 265 -15.074862 12 C s
51 14.465444 2 C s 333 13.560646 15 C s
91 5.942214 4 C px 188 5.760573 8 C px
401 -5.406796 19 H s 451 5.380570 24 H s
381 -5.334998 17 H s 129 5.176735 6 C s
Vector 67 Occ=0.000000D+00 E= 1.089281D-01
MO Center= -9.5D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.268856 15 C s 22 -9.541558 1 Cl s
51 8.660113 2 C s 52 -6.584310 2 C px
441 5.460459 23 H s 381 4.778196 17 H s
401 4.774725 19 H s 334 -4.511588 15 C px
129 -4.277791 6 C s 158 -4.279948 7 C s
Vector 68 Occ=0.000000D+00 E= 1.162667D-01
MO Center= 1.4D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.634014 4 C py 304 6.192537 14 C s
362 -6.185040 16 C s 190 6.141089 8 C pz
228 5.700346 10 C py 268 5.670973 12 C pz
245 -5.302649 11 H s 284 5.320414 13 H s
109 5.250473 5 H s 206 -5.259882 9 H s
Vector 69 Occ=0.000000D+00 E= 1.165809D-01
MO Center= 8.6D-01, 2.8D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.115188 15 C s 51 -5.351925 2 C s
90 -4.397495 4 C s 187 -4.376678 8 C s
226 -4.213182 10 C s 245 4.219077 11 H s
265 -4.225287 12 C s 284 4.193073 13 H s
93 -3.532534 4 C pz 266 -3.542312 12 C px
Vector 70 Occ=0.000000D+00 E= 1.181772D-01
MO Center= -1.7D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.712727 2 C s 226 -7.559682 10 C s
265 -7.561459 12 C s 333 5.908549 15 C s
441 -4.905203 23 H s 391 4.843482 18 H s
411 4.841310 20 H s 22 -4.506336 1 Cl s
109 4.205360 5 H s 206 4.209616 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254420D-01
MO Center= 8.2D-01, -1.7D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.944791 8 C py 93 4.868733 4 C pz
227 4.719405 10 C px 266 -4.470346 12 C px
304 -4.088021 14 C s 362 4.088945 16 C s
109 3.764309 5 H s 206 -3.764147 9 H s
335 -3.778823 15 C py 228 -3.614833 10 C py
Vector 72 Occ=0.000000D+00 E= 1.258902D-01
MO Center= 2.9D-01, -6.7D-01, 7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.969934 4 C pz 267 -5.981025 12 C py
304 -5.947825 14 C s 362 5.950801 16 C s
189 5.861753 8 C py 229 -5.564331 10 C pz
53 -4.826543 2 C py 90 -4.614036 4 C s
187 4.616440 8 C s 54 -4.233129 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.264352D-01
MO Center= 1.9D-01, -7.9D-01, 9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.667898 24 H s 22 7.150824 1 Cl s
52 7.027824 2 C px 226 -4.797648 10 C s
265 -4.801879 12 C s 334 4.776075 15 C px
70 4.423905 3 H s 441 -3.934400 23 H s
129 3.819976 6 C s 158 3.826530 7 C s
Vector 74 Occ=0.000000D+00 E= 1.298690D-01
MO Center= 1.0D+00, 5.1D-01, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.634819 2 C s 129 -10.174690 6 C s
158 -10.173856 7 C s 93 6.649139 4 C pz
189 -6.239591 8 C py 268 -5.506934 12 C pz
228 5.337502 10 C py 245 -4.459370 11 H s
284 -4.461881 13 H s 190 3.979780 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.321589D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.319975 10 C pz 245 7.003091 11 H s
284 -7.002948 13 H s 267 6.844916 12 C py
268 -4.126838 12 C pz 228 -3.202764 10 C py
381 3.184054 17 H s 401 -3.182762 19 H s
307 -3.119061 14 C pz 364 -2.991813 16 C py
Vector 76 Occ=0.000000D+00 E= 1.390333D-01
MO Center= 3.7D-01, -4.0D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.473906 15 C s 381 -4.446803 17 H s
401 -4.447836 19 H s 129 -3.367320 6 C s
158 -3.368219 7 C s 190 3.058313 8 C pz
70 3.036038 3 H s 92 -3.033928 4 C py
304 2.878688 14 C s 362 2.877428 16 C s
Vector 77 Occ=0.000000D+00 E= 1.412584D-01
MO Center= 8.1D-01, -3.0D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.635292 6 C s 158 8.638014 7 C s
51 -7.464958 2 C s 22 6.912092 1 Cl s
52 6.375011 2 C px 333 -5.960524 15 C s
451 -5.461141 24 H s 266 5.313381 12 C px
227 5.225435 10 C px 70 -4.025314 3 H s
Vector 78 Occ=0.000000D+00 E= 1.424980D-01
MO Center= -4.8D-01, 3.1D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.220173 8 C py 93 6.060847 4 C pz
109 5.020241 5 H s 206 -5.023703 9 H s
188 -3.785361 8 C px 53 -3.672756 2 C py
90 -3.663769 4 C s 187 3.671274 8 C s
91 3.445854 4 C px 54 -3.215360 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438866D-01
MO Center= 2.6D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.195832 15 C s 226 -6.109826 10 C s
265 -6.111906 12 C s 334 -5.488974 15 C px
90 -5.160523 4 C s 187 -5.156782 8 C s
451 -5.094664 24 H s 441 4.824182 23 H s
129 4.306562 6 C s 158 4.307349 7 C s
Vector 80 Occ=0.000000D+00 E= 1.491617D-01
MO Center= 9.6D-01, 5.7D-02, -2.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.096292 4 C pz 189 7.130189 8 C py
229 6.341191 10 C pz 267 5.890946 12 C py
109 5.108062 5 H s 206 -5.107964 9 H s
306 4.614997 14 C py 365 4.586843 16 C pz
159 -4.502336 7 C px 130 4.441365 6 C px
Vector 81 Occ=0.000000D+00 E= 1.528728D-01
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.354739 15 C px 51 8.183445 2 C s
441 8.122385 23 H s 70 7.233476 3 H s
22 -6.769659 1 Cl s 54 5.771931 2 C pz
52 -5.472482 2 C px 53 -5.265316 2 C py
268 -4.070652 12 C pz 228 4.007098 10 C py
Vector 82 Occ=0.000000D+00 E= 1.568464D-01
MO Center= -4.8D-01, 1.2D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.475263 1 Cl s 52 9.459891 2 C px
333 -6.490681 15 C s 70 -6.108648 3 H s
268 5.641391 12 C pz 228 -5.395892 10 C py
92 -5.213859 4 C py 129 -5.183300 6 C s
158 -5.184978 7 C s 245 5.194281 11 H s
Vector 83 Occ=0.000000D+00 E= 1.621108D-01
MO Center= 1.3D+00, -4.2D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.028109 14 C s 362 -13.031176 16 C s
90 8.169713 4 C s 187 -8.169963 8 C s
226 -7.108165 10 C s 265 7.102182 12 C s
129 6.878619 6 C s 158 -6.874712 7 C s
267 5.662003 12 C py 229 5.506462 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.634379D-01
MO Center= -1.4D+00, -8.0D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.671863 2 C s 54 7.347810 2 C pz
53 -6.304362 2 C py 70 5.452777 3 H s
226 -5.078340 10 C s 265 -5.081268 12 C s
381 -4.393396 17 H s 401 -4.391585 19 H s
129 -4.314501 6 C s 158 -4.311607 7 C s
Vector 85 Occ=0.000000D+00 E= 1.694287D-01
MO Center= 8.5D-01, -5.0D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.805156 15 C s 22 -8.763127 1 Cl s
451 -8.802872 24 H s 51 8.530421 2 C s
70 8.396517 3 H s 52 -7.609682 2 C px
431 6.805428 22 H s 471 6.816590 26 H s
54 6.089352 2 C pz 53 -5.628523 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695171D-01
MO Center= 1.0D+00, -5.6D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.252349 21 H s 461 -8.257839 25 H s
268 -7.669439 12 C pz 228 -7.430055 10 C py
381 -7.383387 17 H s 401 7.412091 19 H s
245 7.006351 11 H s 284 -6.981164 13 H s
391 6.622044 18 H s 411 -6.635954 20 H s
Vector 87 Occ=0.000000D+00 E= 1.751291D-01
MO Center= -4.0D-01, -5.8D-01, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.147961 6 C s 158 -7.148394 7 C s
304 6.565229 14 C s 362 -6.565905 16 C s
189 6.155488 8 C py 90 5.910011 4 C s
187 -5.907183 8 C s 391 -5.719746 18 H s
411 5.718546 20 H s 93 5.653822 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.794269D-01
MO Center= 4.5D-02, 1.0D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.067588 10 C py 268 10.037606 12 C pz
245 -7.317645 11 H s 284 7.315181 13 H s
93 -5.701760 4 C pz 189 -5.686540 8 C py
307 -5.552532 14 C pz 364 -5.186352 16 C py
391 5.089125 18 H s 411 -5.089996 20 H s
Vector 89 Occ=0.000000D+00 E= 1.823593D-01
MO Center= 1.2D+00, 1.2D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.461451 16 C px 305 9.280705 14 C px
334 -8.367389 15 C px 333 -7.586619 15 C s
421 -6.162911 21 H s 461 -6.160966 25 H s
51 5.929014 2 C s 90 5.170666 4 C s
187 5.166527 8 C s 441 4.445195 23 H s
Vector 90 Occ=0.000000D+00 E= 1.850548D-01
MO Center= 8.3D-02, -4.6D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.248492 24 H s 381 -9.363132 17 H s
401 -9.365456 19 H s 129 8.925470 6 C s
158 8.925917 7 C s 51 -8.093401 2 C s
131 -5.326954 6 C py 161 5.199962 7 C pz
190 -5.219748 8 C pz 22 5.013641 1 Cl s
Vector 91 Occ=0.000000D+00 E= 1.899886D-01
MO Center= 1.3D+00, -6.1D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.412079 2 C s 226 -10.748339 10 C s
265 -10.744963 12 C s 90 10.356943 4 C s
187 10.355211 8 C s 227 8.391608 10 C px
266 8.206006 12 C px 91 7.917568 4 C px
188 7.821664 8 C px 129 -6.422109 6 C s
Vector 92 Occ=0.000000D+00 E= 1.939105D-01
MO Center= 1.7D-01, -9.8D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.756660 14 C s 362 -13.755009 16 C s
92 11.981789 4 C py 190 11.985464 8 C pz
53 8.943188 2 C py 90 8.158226 4 C s
187 -8.165871 8 C s 381 7.995518 17 H s
401 -7.995771 19 H s 54 7.839442 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.990615D-01
MO Center= 9.9D-01, -5.0D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.766343 14 C s 362 -16.766354 16 C s
268 13.325723 12 C pz 228 12.859006 10 C py
90 10.656857 4 C s 187 -10.660876 8 C s
245 -8.179477 11 H s 284 8.178875 13 H s
129 8.127624 6 C s 158 -8.122490 7 C s
Vector 94 Occ=0.000000D+00 E= 2.007281D-01
MO Center= 1.3D+00, -7.0D-01, 8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.593539 15 C s 451 -15.482580 24 H s
51 15.168174 2 C s 334 -12.944552 15 C px
129 -12.579501 6 C s 158 -12.581561 7 C s
226 -9.582074 10 C s 265 -9.580442 12 C s
441 8.606320 23 H s 266 -8.116486 12 C px
Vector 95 Occ=0.000000D+00 E= 2.040724D-01
MO Center= -1.9D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.881329 6 C px 159 -17.698423 7 C px
381 -15.695102 17 H s 401 15.665572 19 H s
91 -14.941646 4 C px 188 14.914163 8 C px
267 -14.547806 12 C py 229 -13.919093 10 C pz
391 10.303992 18 H s 411 -10.298507 20 H s
Vector 96 Occ=0.000000D+00 E= 2.098241D-01
MO Center= 2.0D+00, -2.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.376075 10 C px 266 -16.427267 12 C px
304 -16.377021 14 C s 362 16.383076 16 C s
307 -14.734730 14 C pz 335 -14.148868 15 C py
364 -13.645018 16 C py 336 -12.404062 15 C pz
365 9.322781 16 C pz 226 8.947091 10 C s
Vector 97 Occ=0.000000D+00 E= 2.108140D-01
MO Center= 5.0D-01, 2.5D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 35.349088 15 C s 226 -29.756476 10 C s
265 -29.753712 12 C s 52 -27.396333 2 C px
22 -23.700011 1 Cl s 51 18.634368 2 C s
129 17.399107 6 C s 158 17.393747 7 C s
91 14.652197 4 C px 188 14.457419 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125800D-01
MO Center= 4.7D-01, -6.5D-02, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.645152 2 C s 226 -21.557244 10 C s
265 -21.574574 12 C s 129 -20.546493 6 C s
158 -20.530164 7 C s 90 13.755820 4 C s
187 13.774157 8 C s 52 11.828141 2 C px
266 10.120565 12 C px 227 9.835048 10 C px
Vector 99 Occ=0.000000D+00 E= 2.180299D-01
MO Center= -5.7D-01, -6.3D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.933244 7 C py 132 21.354581 6 C pz
190 -16.299766 8 C pz 92 -15.107918 4 C py
266 -13.372805 12 C px 227 13.145020 10 C px
90 12.818601 4 C s 187 -12.807413 8 C s
93 11.861250 4 C pz 229 11.675444 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.270552D-01
MO Center= 6.2D-01, -7.8D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.234966 15 C s 226 -16.763190 10 C s
265 -16.768042 12 C s 90 -10.259989 4 C s
187 -10.250377 8 C s 129 7.967684 6 C s
158 7.973657 7 C s 93 -7.647661 4 C pz
189 7.620099 8 C py 307 -6.472430 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.339683D-01
MO Center= 7.5D-02, 2.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.213917 10 C s 265 13.211788 12 C s
129 -9.439624 6 C s 158 -9.435180 7 C s
52 -6.638698 2 C px 333 -6.595672 15 C s
90 5.991956 4 C s 187 5.997937 8 C s
190 5.718912 8 C pz 268 -5.741180 12 C pz
Vector 102 Occ=0.000000D+00 E= 2.394038D-01
MO Center= 2.0D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -18.751660 10 C pz 267 -18.304223 12 C py
190 18.108159 8 C pz 92 16.339985 4 C py
53 13.021556 2 C py 93 -11.720983 4 C pz
54 11.414475 2 C pz 160 -10.481885 7 C py
91 -10.240027 4 C px 188 9.964471 8 C px
Vector 103 Occ=0.000000D+00 E= 2.437098D-01
MO Center= 5.0D-01, 4.4D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.085318 12 C py 304 30.327035 14 C s
362 -30.328805 16 C s 229 29.155278 10 C pz
90 24.518682 4 C s 187 -24.499385 8 C s
129 19.476560 6 C s 158 -19.571240 7 C s
228 19.271265 10 C py 268 14.997448 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.460316D-01
MO Center= 2.9D-01, -2.3D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.216504 6 C s 158 25.134763 7 C s
226 -24.480286 10 C s 265 -24.424262 12 C s
333 10.634344 15 C s 93 -10.425068 4 C pz
189 9.993843 8 C py 91 9.134354 4 C px
188 8.938434 8 C px 227 8.852712 10 C px
Vector 105 Occ=0.000000D+00 E= 2.543106D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 15.961620 2 C px 22 15.254911 1 Cl s
129 14.599980 6 C s 158 14.605073 7 C s
226 -10.787185 10 C s 265 -10.789895 12 C s
266 10.013680 12 C px 227 9.919454 10 C px
334 7.974209 15 C px 70 7.027817 3 H s
Vector 106 Occ=0.000000D+00 E= 2.712704D-01
MO Center= 1.9D-01, 7.2D-02, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.862587 2 C px 129 18.362366 6 C s
158 18.362188 7 C s 22 18.252009 1 Cl s
226 -17.058990 10 C s 265 -17.057832 12 C s
333 12.433265 15 C s 90 -11.647992 4 C s
187 -11.648134 8 C s 51 -9.775100 2 C s
Vector 107 Occ=0.000000D+00 E= 2.743718D-01
MO Center= -1.2D-01, -2.0D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.857771 7 C py 132 10.199866 6 C pz
190 -8.521573 8 C pz 92 -7.934733 4 C py
307 7.867922 14 C pz 364 7.669080 16 C py
53 -6.489144 2 C py 335 6.265520 15 C py
226 -5.947057 10 C s 265 5.956330 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778992D-01
MO Center= -9.1D-01, 3.3D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 48.852834 1 Cl s 52 39.705749 2 C px
333 -32.200679 15 C s 266 13.739931 12 C px
227 13.660394 10 C px 23 11.864894 1 Cl px
129 10.629568 6 C s 158 10.631593 7 C s
229 8.661076 10 C pz 226 -8.463618 10 C s
Vector 109 Occ=0.000000D+00 E= 2.859919D-01
MO Center= -3.2D-01, 2.9D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.866163 2 C s 333 10.575067 15 C s
22 10.242981 1 Cl s 90 -10.170349 4 C s
187 -10.164608 8 C s 227 -5.143732 10 C px
266 -5.166106 12 C px 52 4.154945 2 C px
304 4.152192 14 C s 362 4.160046 16 C s
Vector 110 Occ=0.000000D+00 E= 2.985892D-01
MO Center= 3.0D-01, -5.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.417676 2 C s 333 16.934956 15 C s
226 -13.206968 10 C s 265 -13.205841 12 C s
54 7.370111 2 C pz 381 -6.949305 17 H s
401 -6.949958 19 H s 129 -6.573705 6 C s
158 -6.576083 7 C s 53 -6.497817 2 C py
Vector 111 Occ=0.000000D+00 E= 3.003553D-01
MO Center= 8.8D-01, -1.8D-02, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.570870 12 C py 229 10.031143 10 C pz
189 -8.602796 8 C py 93 -8.498460 4 C pz
159 6.455177 7 C px 130 -6.304886 6 C px
222 -5.997539 10 C s 261 5.997907 12 C s
91 5.528004 4 C px 305 -5.492694 14 C px
Vector 112 Occ=0.000000D+00 E= 3.023538D-01
MO Center= 1.6D+00, -2.9D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.976475 12 C px 227 17.794238 10 C px
365 16.161615 16 C pz 306 15.257754 14 C py
90 12.162511 4 C s 187 -12.160804 8 C s
431 10.336984 22 H s 471 -10.338228 26 H s
129 9.307929 6 C s 158 -9.311804 7 C s
Vector 113 Occ=0.000000D+00 E= 3.110419D-01
MO Center= 1.1D+00, -8.3D-01, 1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.878816 2 C s 334 -10.062903 15 C px
329 -8.108714 15 C s 441 7.884109 23 H s
159 -7.561374 7 C px 130 -7.356880 6 C px
129 -6.634690 6 C s 158 -6.619713 7 C s
333 -6.562808 15 C s 54 5.791999 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.152259D-01
MO Center= 1.5D-01, -3.7D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.854426 6 C s 154 5.859292 7 C s
188 -5.642286 8 C px 91 5.441512 4 C px
335 5.252624 15 C py 222 -5.171438 10 C s
261 5.173869 12 C s 307 5.045813 14 C pz
266 4.931241 12 C px 227 -4.718988 10 C px
Vector 115 Occ=0.000000D+00 E= 3.170445D-01
MO Center= 6.6D-01, -1.2D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.069652 2 C px 22 22.661033 1 Cl s
333 -14.371672 15 C s 51 -13.131164 2 C s
334 11.695883 15 C px 54 -9.056322 2 C pz
53 8.846478 2 C py 226 8.013594 10 C s
265 8.016216 12 C s 91 -7.679200 4 C px
Vector 116 Occ=0.000000D+00 E= 3.257740D-01
MO Center= 6.2D-01, -1.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.412946 8 C py 93 11.480675 4 C pz
227 10.320261 10 C px 267 -10.306982 12 C py
266 -9.887588 12 C px 229 -9.825163 10 C pz
92 6.329763 4 C py 109 6.274609 5 H s
206 -6.269553 9 H s 91 -4.913898 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276967D-01
MO Center= 9.1D-02, 3.5D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 17.946856 10 C s 265 17.947479 12 C s
129 -15.851473 6 C s 158 -15.859613 7 C s
52 -14.997898 2 C px 22 -12.666710 1 Cl s
266 -9.291577 12 C px 227 -9.161671 10 C px
86 6.598467 4 C s 183 6.605011 8 C s
Vector 118 Occ=0.000000D+00 E= 3.321275D-01
MO Center= 2.8D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.890633 2 C s 90 15.048720 4 C s
129 -15.108374 6 C s 158 -15.120082 7 C s
187 15.037898 8 C s 226 -13.008707 10 C s
265 -13.001876 12 C s 52 12.574245 2 C px
266 11.400941 12 C px 227 11.213680 10 C px
Vector 119 Occ=0.000000D+00 E= 3.349415D-01
MO Center= 4.3D-01, 2.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.733668 14 C s 362 -13.736890 16 C s
92 7.999250 4 C py 228 8.037104 10 C py
188 -7.809348 8 C px 109 7.547382 5 H s
206 -7.547527 9 H s 268 7.394857 12 C pz
91 7.291939 4 C px 190 6.961358 8 C pz
Vector 120 Occ=0.000000D+00 E= 3.442135D-01
MO Center= 6.7D-01, 1.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 59.382218 2 C s 129 -25.028516 6 C s
158 -25.026152 7 C s 22 -23.446478 1 Cl s
90 17.975604 4 C s 187 17.979663 8 C s
226 -15.856530 10 C s 265 -15.860371 12 C s
93 15.498075 4 C pz 333 15.151528 15 C s
Vector 121 Occ=0.000000D+00 E= 3.483687D-01
MO Center= 8.2D-01, 6.2D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 24.071605 12 C pz 228 23.525165 10 C py
93 -15.713306 4 C pz 189 -14.618070 8 C py
245 -12.960492 11 H s 284 12.960080 13 H s
222 10.223499 10 C s 261 -10.222165 12 C s
190 9.800176 8 C pz 92 7.881383 4 C py
Vector 122 Occ=0.000000D+00 E= 3.589152D-01
MO Center= 7.4D-01, 1.7D-02, 2.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 -8.662206 12 C pz 229 8.484858 10 C pz
228 -7.622424 10 C py 267 7.368942 12 C py
189 7.058134 8 C py 93 6.755937 4 C pz
245 6.620851 11 H s 284 -6.652898 13 H s
125 -6.094084 6 C s 154 6.085963 7 C s
Vector 123 Occ=0.000000D+00 E= 3.591492D-01
MO Center= 8.4D-01, 1.4D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.008818 2 C s 226 -27.806297 10 C s
265 -27.707640 12 C s 333 24.466563 15 C s
22 -13.284675 1 Cl s 54 9.029571 2 C pz
53 -8.069203 2 C py 70 5.395360 3 H s
90 5.352941 4 C s 187 5.298738 8 C s
Vector 124 Occ=0.000000D+00 E= 3.709335D-01
MO Center= -9.3D-01, -6.6D-01, 7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.993967 7 C px 130 21.701836 6 C px
391 13.453919 18 H s 411 -13.454131 20 H s
188 12.234510 8 C px 91 -12.103338 4 C px
381 -10.414578 17 H s 401 10.414023 19 H s
304 -10.351868 14 C s 362 10.351068 16 C s
Vector 125 Occ=0.000000D+00 E= 3.796188D-01
MO Center= 1.3D+00, -1.9D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 29.185477 15 C s 334 -15.219419 15 C px
129 -14.859207 6 C s 158 -14.855546 7 C s
266 -12.815716 12 C px 227 -12.502878 10 C px
451 -11.977336 24 H s 304 10.232415 14 C s
362 10.243479 16 C s 92 -8.819331 4 C py
Vector 126 Occ=0.000000D+00 E= 3.825744D-01
MO Center= 2.0D-01, 7.2D-02, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.475200 4 C pz 189 10.740844 8 C py
130 -10.082885 6 C px 159 9.846211 7 C px
304 -9.250592 14 C s 362 9.251985 16 C s
53 -8.332485 2 C py 228 -7.781997 10 C py
268 -7.617236 12 C pz 54 -7.303813 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.911628D-01
MO Center= 4.7D-01, -6.2D-01, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.432260 2 C s 129 -21.449250 6 C s
158 -21.463791 7 C s 333 -14.855924 15 C s
90 10.721615 4 C s 187 10.706209 8 C s
52 7.828338 2 C px 266 7.622117 12 C px
227 7.472178 10 C px 304 -7.264445 14 C s
Vector 128 Occ=0.000000D+00 E= 3.940106D-01
MO Center= 8.2D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.716576 14 C s 362 -31.706769 16 C s
90 20.273637 4 C s 187 -20.289403 8 C s
129 17.329899 6 C s 158 -17.306766 7 C s
226 -15.609897 10 C s 265 15.612541 12 C s
364 9.933941 16 C py 307 9.584241 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.314493D-01
MO Center= -6.1D-01, 4.8D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.297812 10 C s 265 8.297131 12 C s
54 -6.311282 2 C pz 51 -5.689620 2 C s
47 5.450168 2 C s 53 5.429893 2 C py
70 -4.854231 3 H s 329 -4.025220 15 C s
129 -3.601373 6 C s 158 -3.600094 7 C s
Vector 130 Occ=0.000000D+00 E= 4.337606D-01
MO Center= 3.5D-01, -3.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.238522 2 C px 22 14.141484 1 Cl s
333 -10.205268 15 C s 51 -9.152955 2 C s
125 -7.220897 6 C s 154 -7.223040 7 C s
268 6.806804 12 C pz 228 -6.153571 10 C py
334 -5.920903 15 C px 441 5.483432 23 H s
Vector 131 Occ=0.000000D+00 E= 4.396748D-01
MO Center= -8.2D-01, -7.6D-02, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.481014 1 Cl s 52 14.238123 2 C px
333 -8.817716 15 C s 125 8.073164 6 C s
154 8.075236 7 C s 451 7.867100 24 H s
51 -6.983059 2 C s 334 6.188317 15 C px
381 -5.886645 17 H s 401 -5.888191 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453186D-01
MO Center= -5.2D-01, -8.7D-02, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.847355 4 C s 183 -7.848630 8 C s
267 6.868253 12 C py 229 6.590552 10 C pz
90 6.019662 4 C s 187 -6.018782 8 C s
222 5.705595 10 C s 261 -5.703061 12 C s
129 5.224839 6 C s 158 -5.224736 7 C s
Vector 133 Occ=0.000000D+00 E= 4.569841D-01
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.369993 14 C s 362 -14.377141 16 C s
90 10.342309 4 C s 187 -10.339606 8 C s
226 -8.964813 10 C s 129 8.865379 6 C s
158 -8.857877 7 C s 265 8.886812 12 C s
92 5.943224 4 C py 190 5.785019 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.576415D-01
MO Center= 9.3D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 20.203888 10 C s 265 20.238780 12 C s
51 -17.423273 2 C s 333 -10.474205 15 C s
52 -9.562495 2 C px 22 -8.067983 1 Cl s
54 -7.360860 2 C pz 227 -6.839419 10 C px
266 -6.828149 12 C px 53 6.110746 2 C py
Vector 135 Occ=0.000000D+00 E= 4.683592D-01
MO Center= 1.6D-01, -1.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.860242 2 C s 129 -8.971173 6 C s
158 -8.977019 7 C s 333 5.885499 15 C s
329 5.734884 15 C s 47 4.479185 2 C s
226 -3.928117 10 C s 265 -3.922920 12 C s
190 3.586222 8 C pz 334 -3.397968 15 C px
Vector 136 Occ=0.000000D+00 E= 4.781394D-01
MO Center= -1.3D+00, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.577012 1 Cl s 52 14.028006 2 C px
333 -8.716213 15 C s 51 -8.662171 2 C s
334 6.095133 15 C px 47 -5.468735 2 C s
90 -5.346829 4 C s 187 -5.349478 8 C s
129 5.096553 6 C s 158 5.095340 7 C s
Vector 137 Occ=0.000000D+00 E= 4.832351D-01
MO Center= -1.5D-01, 5.9D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.344271 6 C s 158 10.342905 7 C s
226 -6.786166 10 C s 265 -6.786330 12 C s
329 6.134789 15 C s 333 5.299835 15 C s
51 -4.941583 2 C s 22 4.886716 1 Cl s
86 4.473015 4 C s 183 4.473343 8 C s
Vector 138 Occ=0.000000D+00 E= 4.993879D-01
MO Center= -9.7D-01, 8.0D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.188390 14 C s 362 -15.190969 16 C s
90 10.408344 4 C s 187 -10.413867 8 C s
129 8.717636 6 C s 158 -8.711845 7 C s
226 -6.989941 10 C s 265 6.999370 12 C s
267 6.147422 12 C py 229 5.694000 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.074740D-01
MO Center= -1.8D-02, 1.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.522860 14 C s 362 -11.522689 16 C s
86 -6.163346 4 C s 183 6.156970 8 C s
90 5.842251 4 C s 187 -5.844551 8 C s
129 5.017681 6 C s 158 -5.025081 7 C s
266 -4.759477 12 C px 227 4.507088 10 C px
Vector 140 Occ=0.000000D+00 E= 5.110732D-01
MO Center= 4.4D-01, 4.7D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.577079 2 C s 226 -15.682261 10 C s
265 -15.678544 12 C s 333 15.413835 15 C s
22 -9.066970 1 Cl s 47 -7.762141 2 C s
91 6.076179 4 C px 188 5.987343 8 C px
267 5.786432 12 C py 229 -5.673069 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.183764D-01
MO Center= 4.0D-01, 3.5D-02, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.384416 10 C s 265 14.366547 12 C s
333 -11.781457 15 C s 300 -8.674476 14 C s
358 -8.666693 16 C s 90 7.873716 4 C s
187 7.903449 8 C s 22 -6.190784 1 Cl s
129 -5.798079 6 C s 158 -5.772684 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188352D-01
MO Center= 9.0D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.849927 4 C s 187 -9.830177 8 C s
129 8.397068 6 C s 158 -8.401066 7 C s
304 8.183243 14 C s 362 -8.185080 16 C s
222 6.818816 10 C s 261 -6.817444 12 C s
267 6.324588 12 C py 265 5.981075 12 C s
Vector 143 Occ=0.000000D+00 E= 5.227761D-01
MO Center= 3.5D-01, -9.2D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.700549 1 Cl s 129 13.338243 6 C s
158 13.341719 7 C s 51 -11.521143 2 C s
52 7.352751 2 C px 226 -6.770055 10 C s
265 -6.772615 12 C s 93 -6.416526 4 C pz
189 6.416339 8 C py 90 -5.813578 4 C s
Vector 144 Occ=0.000000D+00 E= 5.320872D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.338802 1 Cl s 51 -11.766056 2 C s
333 -10.393583 15 C s 52 10.317452 2 C px
129 8.708518 6 C s 158 8.710372 7 C s
300 6.544972 14 C s 358 6.547070 16 C s
329 -6.102278 15 C s 266 5.030735 12 C px
Vector 145 Occ=0.000000D+00 E= 5.432083D-01
MO Center= 1.3D+00, -2.7D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.391763 4 C s 183 -7.391648 8 C s
267 6.706312 12 C py 229 6.460484 10 C pz
431 -6.391698 22 H s 471 6.392784 26 H s
306 -5.944499 14 C py 365 -5.513363 16 C pz
381 4.882835 17 H s 401 -4.886452 19 H s
Vector 146 Occ=0.000000D+00 E= 5.522844D-01
MO Center= 2.7D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.984603 15 C s 129 8.196001 6 C s
158 8.193539 7 C s 226 -7.656277 10 C s
265 -7.654396 12 C s 47 6.625187 2 C s
451 -6.644348 24 H s 381 4.815140 17 H s
401 4.808568 19 H s 161 -4.729720 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.545835D-01
MO Center= 5.6D-01, -8.3D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.195232 10 C s 261 -7.193388 12 C s
90 4.904202 4 C s 187 -4.898185 8 C s
305 4.576666 14 C px 363 -4.584669 16 C px
131 4.548406 6 C py 381 4.563411 17 H s
401 -4.565049 19 H s 161 4.371919 7 C pz
Vector 148 Occ=0.000000D+00 E= 5.611218D-01
MO Center= 4.6D-01, -1.4D-02, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.873406 6 C s 154 -9.874898 7 C s
229 8.081475 10 C pz 304 8.095375 14 C s
362 -8.096764 16 C s 267 8.005499 12 C py
90 5.489536 4 C s 187 -5.486746 8 C s
226 -4.009320 10 C s 265 4.012292 12 C s
Vector 149 Occ=0.000000D+00 E= 5.664457D-01
MO Center= 5.7D-01, -8.8D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.407171 15 C s 226 -7.594811 10 C s
265 -7.591182 12 C s 329 6.367720 15 C s
129 4.940121 6 C s 158 4.935467 7 C s
90 -3.748403 4 C s 187 -3.753597 8 C s
86 3.728890 4 C s 183 3.728699 8 C s
Vector 150 Occ=0.000000D+00 E= 5.815340D-01
MO Center= 1.9D-01, 4.5D-02, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 10.958442 2 C px 22 9.777985 1 Cl s
333 -6.570066 15 C s 329 -5.556147 15 C s
129 -4.386688 6 C s 158 -4.382828 7 C s
190 4.008226 8 C pz 54 -3.914594 2 C pz
92 -3.931612 4 C py 53 3.840925 2 C py
Vector 151 Occ=0.000000D+00 E= 5.826514D-01
MO Center= 8.7D-02, -3.7D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.503281 2 C s 226 -13.127910 10 C s
265 -13.133273 12 C s 22 -5.293258 1 Cl s
261 5.123638 12 C s 222 5.096405 10 C s
266 4.795213 12 C px 227 4.714287 10 C px
129 4.655601 6 C s 158 4.658560 7 C s
Vector 152 Occ=0.000000D+00 E= 5.837357D-01
MO Center= 1.3D+00, 2.6D-02, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.167893 10 C s 261 -7.152358 12 C s
300 6.959473 14 C s 358 -6.963374 16 C s
268 4.450338 12 C pz 228 4.421597 10 C py
365 -4.132250 16 C pz 306 -4.107962 14 C py
130 3.894862 6 C px 159 -3.872596 7 C px
Vector 153 Occ=0.000000D+00 E= 5.882403D-01
MO Center= 1.6D+00, -4.0D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.156324 15 C s 333 -8.871864 15 C s
300 8.826663 14 C s 358 8.818086 16 C s
47 -4.922735 2 C s 304 -4.282565 14 C s
362 -4.288024 16 C s 70 4.194651 3 H s
54 3.933626 2 C pz 227 3.711068 10 C px
Vector 154 Occ=0.000000D+00 E= 5.937311D-01
MO Center= -5.5D-02, -2.7D-01, 3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.985453 10 C s 261 -5.991080 12 C s
229 4.055493 10 C pz 267 4.061426 12 C py
224 -2.660731 10 C py 127 2.576343 6 C py
264 -2.431421 12 C pz 156 2.376373 7 C py
364 -2.346871 16 C py 157 2.276644 7 C pz
Vector 155 Occ=0.000000D+00 E= 5.991360D-01
MO Center= 3.8D-01, -3.5D-02, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.740443 15 C s 226 -6.359666 10 C s
265 -6.356655 12 C s 222 5.743952 10 C s
261 5.755962 12 C s 22 5.471035 1 Cl s
51 -4.981170 2 C s 90 -4.974319 4 C s
129 4.968856 6 C s 158 4.962862 7 C s
Vector 156 Occ=0.000000D+00 E= 6.026831D-01
MO Center= 7.9D-01, -1.3D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.779266 10 C s 261 -9.763362 12 C s
125 9.273256 6 C s 154 -9.271175 7 C s
304 -7.987956 14 C s 362 7.985237 16 C s
267 -4.985897 12 C py 229 -4.856211 10 C pz
91 -4.225387 4 C px 161 -4.238814 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.174689D-01
MO Center= -4.9D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -13.029270 6 C s 154 13.027571 7 C s
86 12.069478 4 C s 183 -12.068748 8 C s
222 8.420087 10 C s 261 -8.422365 12 C s
304 -6.421595 14 C s 362 6.421756 16 C s
161 4.518561 7 C pz 131 4.430830 6 C py
Vector 158 Occ=0.000000D+00 E= 6.198889D-01
MO Center= 1.7D+00, -3.6D-01, 4.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.569322 15 C s 451 -6.494384 24 H s
226 6.446928 10 C s 265 6.448006 12 C s
129 -6.216593 6 C s 158 -6.216627 7 C s
300 -4.467576 14 C s 358 -4.472008 16 C s
69 -3.877128 3 H s 336 3.762660 15 C pz
Vector 159 Occ=0.000000D+00 E= 6.256618D-01
MO Center= 4.0D-01, -3.2D-02, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.973999 2 C s 52 9.773001 2 C px
22 8.645045 1 Cl s 86 -8.372121 4 C s
183 -8.374408 8 C s 54 -6.562132 2 C pz
129 6.567629 6 C s 158 6.569916 7 C s
333 6.379471 15 C s 53 6.116827 2 C py
Vector 160 Occ=0.000000D+00 E= 6.341036D-01
MO Center= 3.8D-01, -4.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 8.282542 12 C px 227 -8.219165 10 C px
125 -7.491157 6 C s 154 7.487480 7 C s
300 7.004935 14 C s 358 -6.990304 16 C s
90 -5.764527 4 C s 187 5.777177 8 C s
304 -5.041864 14 C s 362 5.035060 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379916D-01
MO Center= 5.4D-01, 2.4D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -14.188529 10 C s 265 -14.186467 12 C s
129 14.081400 6 C s 158 14.079135 7 C s
22 12.942502 1 Cl s 52 10.539373 2 C px
300 9.788092 14 C s 358 9.795378 16 C s
227 9.097765 10 C px 266 9.107979 12 C px
Vector 162 Occ=0.000000D+00 E= 6.422561D-01
MO Center= 1.7D-01, 6.2D-06, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.134660 1 Cl s 51 -19.821240 2 C s
52 10.618726 2 C px 90 -9.772011 4 C s
187 -9.765626 8 C s 125 9.470145 6 C s
154 9.481566 7 C s 129 5.540069 6 C s
158 5.544178 7 C s 329 -5.509469 15 C s
Vector 163 Occ=0.000000D+00 E= 6.505490D-01
MO Center= 8.3D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.366933 2 C px 51 12.008451 2 C s
226 -8.761574 10 C s 265 -8.758847 12 C s
22 8.312212 1 Cl s 334 6.466983 15 C px
227 6.272024 10 C px 266 6.226096 12 C px
268 6.042941 12 C pz 228 -5.194361 10 C py
Vector 164 Occ=0.000000D+00 E= 6.529365D-01
MO Center= 2.4D-01, -1.0D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.758739 14 C s 362 -13.760005 16 C s
267 13.017068 12 C py 229 12.685606 10 C pz
130 -9.924694 6 C px 159 9.694294 7 C px
227 -9.130951 10 C px 222 -9.058479 10 C s
261 9.065204 12 C s 91 8.773184 4 C px
Vector 165 Occ=0.000000D+00 E= 6.609793D-01
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.429965 10 C s 261 -8.432223 12 C s
92 -7.471159 4 C py 190 -7.436772 8 C pz
365 -7.120318 16 C pz 306 -6.901566 14 C py
160 6.495065 7 C py 132 6.363890 6 C pz
304 -6.197504 14 C s 362 6.197377 16 C s
Vector 166 Occ=0.000000D+00 E= 6.657174D-01
MO Center= 7.2D-01, -4.3D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -9.918230 12 C px 227 9.510876 10 C px
365 8.940876 16 C pz 90 8.573853 4 C s
187 -8.574194 8 C s 306 8.068939 14 C py
307 -7.726360 14 C pz 364 -6.665954 16 C py
132 6.477771 6 C pz 160 6.305986 7 C py
Vector 167 Occ=0.000000D+00 E= 6.669093D-01
MO Center= -3.6D-01, -8.8D-02, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.664221 1 Cl s 226 -21.711599 10 C s
265 -21.689809 12 C s 51 20.122337 2 C s
52 19.234826 2 C px 227 10.001918 10 C px
266 9.949682 12 C px 329 8.155445 15 C s
6 -7.332596 1 Cl s 54 5.893128 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.738304D-01
MO Center= 3.9D-01, 4.5D-01, -4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.251763 10 C s 261 -10.254865 12 C s
268 9.170059 12 C pz 228 9.089527 10 C py
300 5.797660 14 C s 358 -5.795630 16 C s
244 -4.911081 11 H s 245 -4.892415 11 H s
283 4.910469 13 H s 284 4.893569 13 H s
Vector 169 Occ=0.000000D+00 E= 6.792173D-01
MO Center= 9.9D-01, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.363854 6 C s 158 16.359640 7 C s
329 13.554256 15 C s 51 -13.476013 2 C s
334 7.901347 15 C px 125 -7.697761 6 C s
154 -7.695153 7 C s 159 7.059002 7 C px
130 6.895553 6 C px 86 -6.723561 4 C s
Vector 170 Occ=0.000000D+00 E= 6.935178D-01
MO Center= 4.0D-01, 4.6D-02, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.981050 8 C py 93 12.865922 4 C pz
222 -10.291954 10 C s 261 10.292710 12 C s
109 7.062199 5 H s 206 -7.063150 9 H s
268 -6.517793 12 C pz 159 6.360595 7 C px
130 -6.305416 6 C px 227 6.227457 10 C px
Vector 171 Occ=0.000000D+00 E= 6.986938D-01
MO Center= 2.2D-01, -1.3D-02, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.704600 12 C pz 228 18.007441 10 C py
93 -12.710810 4 C pz 189 -11.988517 8 C py
159 11.339162 7 C px 130 -11.051990 6 C px
222 8.095485 10 C s 245 -8.053066 11 H s
261 -8.066843 12 C s 284 8.046063 13 H s
Vector 172 Occ=0.000000D+00 E= 7.001484D-01
MO Center= 1.5D+00, -2.2D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 19.041174 6 C s 158 19.047520 7 C s
51 -16.692190 2 C s 334 15.019814 15 C px
333 -9.948369 15 C s 363 -7.592344 16 C px
305 -7.452434 14 C px 227 7.020411 10 C px
266 6.975711 12 C px 450 6.956931 24 H s
Vector 173 Occ=0.000000D+00 E= 7.046777D-01
MO Center= 2.1D-01, 1.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.449175 2 C s 226 -32.564613 10 C s
265 -32.568514 12 C s 333 31.372337 15 C s
22 -20.456814 1 Cl s 129 -16.666101 6 C s
158 -16.662495 7 C s 54 13.481091 2 C pz
334 -12.542269 15 C px 53 -12.249410 2 C py
Vector 174 Occ=0.000000D+00 E= 7.133019D-01
MO Center= 4.1D-01, -4.5D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.496470 6 C px 159 -13.502093 7 C px
304 12.104164 14 C s 362 -12.106098 16 C s
90 11.713266 4 C s 187 -11.711408 8 C s
300 9.684709 14 C s 358 -9.684785 16 C s
267 8.809967 12 C py 229 8.336498 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.176142D-01
MO Center= 4.8D-01, -2.8D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 23.676143 15 C s 226 -17.899682 10 C s
265 -17.899542 12 C s 47 -17.365701 2 C s
129 12.007215 6 C s 158 12.005895 7 C s
86 10.251146 4 C s 183 10.247988 8 C s
334 -7.230198 15 C px 189 6.153288 8 C py
Vector 176 Occ=0.000000D+00 E= 7.209529D-01
MO Center= -1.8D-01, 1.9D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.770254 2 C s 226 -17.861822 10 C s
265 -17.857744 12 C s 333 12.286913 15 C s
22 -12.224192 1 Cl s 268 -11.199834 12 C pz
228 10.937176 10 C py 329 10.272121 15 C s
54 9.536417 2 C pz 93 9.504141 4 C pz
Vector 177 Occ=0.000000D+00 E= 7.274774D-01
MO Center= 1.1D-01, 2.4D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.820564 2 C s 129 -16.603104 6 C s
158 -16.605268 7 C s 90 14.760597 4 C s
187 14.760189 8 C s 222 13.152543 10 C s
261 13.153668 12 C s 226 -10.984541 10 C s
265 -10.980974 12 C s 93 10.478542 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.338140D-01
MO Center= 8.0D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.336898 14 C s 362 -28.334716 16 C s
90 19.236931 4 C s 187 -19.240483 8 C s
129 17.485402 6 C s 158 -17.488802 7 C s
226 -15.985512 10 C s 265 15.993887 12 C s
92 9.597922 4 C py 189 9.564229 8 C py
Vector 179 Occ=0.000000D+00 E= 7.497499D-01
MO Center= 8.9D-02, 2.5D-02, -1.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.636833 4 C s 183 -15.693873 8 C s
227 -4.667199 10 C px 266 4.369823 12 C px
125 -3.959450 6 C s 179 3.920330 8 C s
82 -3.865691 4 C s 300 3.711900 14 C s
358 -3.662314 16 C s 154 3.563222 7 C s
Vector 180 Occ=0.000000D+00 E= 7.500185D-01
MO Center= -3.1D-01, 9.2D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.504040 2 C s 222 13.861360 10 C s
261 13.921144 12 C s 226 -12.428952 10 C s
265 -12.370110 12 C s 52 11.894833 2 C px
22 11.646492 1 Cl s 154 7.796996 7 C s
125 7.601435 6 C s 51 7.450452 2 C s
Vector 181 Occ=0.000000D+00 E= 7.654291D-01
MO Center= -7.7D-02, 2.7D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.686978 4 C s 183 -18.687864 8 C s
304 -12.588121 14 C s 362 12.591402 16 C s
222 -7.842805 10 C s 261 7.827942 12 C s
90 -6.013138 4 C s 187 6.011922 8 C s
92 -5.701926 4 C py 226 5.665841 10 C s
Vector 182 Occ=0.000000D+00 E= 7.694284D-01
MO Center= 4.8D-01, -5.3D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.977563 2 C s 333 17.244578 15 C s
329 -10.988791 15 C s 86 -9.795010 4 C s
183 -9.790337 8 C s 52 -6.510667 2 C px
226 -6.499289 10 C s 265 -6.491256 12 C s
22 -5.914065 1 Cl s 43 -5.683832 2 C s
Vector 183 Occ=0.000000D+00 E= 7.829228D-01
MO Center= 9.1D-02, 9.3D-02, -1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.472929 1 Cl s 52 10.656208 2 C px
86 -8.705029 4 C s 183 -8.711361 8 C s
333 -8.717770 15 C s 300 -6.270965 14 C s
358 -6.261727 16 C s 268 5.482572 12 C pz
6 -5.063371 1 Cl s 228 -4.849544 10 C py
Vector 184 Occ=0.000000D+00 E= 7.974356D-01
MO Center= 5.2D-01, -1.2D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.881948 2 C s 329 11.783645 15 C s
333 -10.604431 15 C s 86 10.156384 4 C s
183 10.162551 8 C s 125 -9.371213 6 C s
154 -9.369859 7 C s 226 -7.051341 10 C s
265 -7.050670 12 C s 47 7.006324 2 C s
Vector 185 Occ=0.000000D+00 E= 8.031125D-01
MO Center= 3.8D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.709492 14 C s 358 -11.725569 16 C s
222 -9.658969 10 C s 261 9.654342 12 C s
125 -7.235767 6 C s 154 7.235172 7 C s
86 -5.853774 4 C s 183 5.852147 8 C s
93 4.958797 4 C pz 189 4.935058 8 C py
Vector 186 Occ=0.000000D+00 E= 8.328186D-01
MO Center= 6.2D-01, 8.5D-03, 1.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.641318 4 C s 183 16.640491 8 C s
329 12.757097 15 C s 300 -8.563738 14 C s
358 -8.556055 16 C s 51 -6.790480 2 C s
6 6.385642 1 Cl s 222 -6.352512 10 C s
261 -6.362829 12 C s 47 -5.623041 2 C s
Vector 187 Occ=0.000000D+00 E= 8.525789D-01
MO Center= 8.5D-01, -2.6D-01, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.878013 10 C s 261 -14.855543 12 C s
125 13.955482 6 C s 154 -13.959752 7 C s
304 -4.739660 14 C s 362 4.743954 16 C s
86 4.160595 4 C s 183 -4.142707 8 C s
218 -3.552316 10 C s 257 3.547448 12 C s
Vector 188 Occ=0.000000D+00 E= 8.609317D-01
MO Center= -6.1D-01, 5.7D-02, -9.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.015606 15 C s 300 -8.060537 14 C s
358 -8.068921 16 C s 261 7.732051 12 C s
222 7.668176 10 C s 51 5.197933 2 C s
226 -4.608284 10 C s 265 -4.611551 12 C s
6 -4.315055 1 Cl s 86 3.737655 4 C s
Vector 189 Occ=0.000000D+00 E= 8.731369D-01
MO Center= 5.6D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 18.691480 6 C s 154 -18.689507 7 C s
86 -6.687752 4 C s 183 6.694697 8 C s
121 -4.644250 6 C s 150 4.642411 7 C s
222 4.136884 10 C s 261 -4.130393 12 C s
127 3.114107 6 C py 157 3.076621 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.924443D-01
MO Center= -7.9D-01, 2.7D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.097919 1 Cl s 52 14.024804 2 C px
129 8.610850 6 C s 158 8.612809 7 C s
51 -8.075190 2 C s 90 -5.766763 4 C s
187 -5.766420 8 C s 86 5.105036 4 C s
183 5.104861 8 C s 6 4.933623 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.101528D-01
MO Center= 5.0D-02, -5.3D-01, 6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.426153 6 C s 154 -13.425164 7 C s
222 9.036008 10 C s 261 -9.054201 12 C s
121 -3.683588 6 C s 150 3.681039 7 C s
88 3.053962 4 C py 186 2.857316 8 C pz
139 -2.107696 6 C dxx 168 2.097469 7 C dxx
Vector 192 Occ=0.000000D+00 E= 9.137942D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.359117 15 C s 300 -9.939214 14 C s
358 -9.940402 16 C s 222 4.636168 10 C s
261 4.591457 12 C s 325 -3.820495 15 C s
268 -3.392984 12 C pz 47 3.247780 2 C s
228 3.150791 10 C py 51 -3.038395 2 C s
Vector 193 Occ=0.000000D+00 E= 9.369974D-01
MO Center= 2.9D-01, 1.4D-02, -4.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.543680 4 C s 183 -16.569709 8 C s
222 11.030384 10 C s 261 -11.016866 12 C s
129 5.947194 6 C s 158 -5.951645 7 C s
125 -5.300713 6 C s 154 5.311299 7 C s
262 5.235800 12 C px 223 -5.183709 10 C px
Vector 194 Occ=0.000000D+00 E= 9.397097D-01
MO Center= -3.7D-01, 2.6D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.401994 2 C s 86 -11.818280 4 C s
183 -11.776687 8 C s 6 -8.548072 1 Cl s
222 6.611459 10 C s 261 6.603932 12 C s
329 -5.700089 15 C s 52 -3.964248 2 C px
43 -3.229319 2 C s 5 2.930421 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.488959D-01
MO Center= 3.4D-01, -7.5D-02, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.096578 4 C s 183 11.100944 8 C s
329 -10.997840 15 C s 300 10.750145 14 C s
358 10.733081 16 C s 47 -8.563806 2 C s
222 -6.397999 10 C s 261 -6.411885 12 C s
22 3.774487 1 Cl s 334 3.607235 15 C px
Vector 196 Occ=0.000000D+00 E= 9.506406D-01
MO Center= 1.3D+00, -1.2D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.123529 2 C s 86 -4.650039 4 C s
183 -4.655587 8 C s 333 -4.603127 15 C s
6 -3.543308 1 Cl s 329 3.229468 15 C s
261 -2.758843 12 C s 222 -2.738155 10 C s
90 2.722842 4 C s 187 2.719374 8 C s
Vector 197 Occ=0.000000D+00 E= 9.677603D-01
MO Center= 8.1D-01, -6.1D-02, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 30.564555 10 C s 261 -30.559476 12 C s
300 22.045108 14 C s 358 -22.054181 16 C s
125 7.633026 6 C s 154 -7.622176 7 C s
218 -6.976520 10 C s 257 6.975709 12 C s
226 -5.989562 10 C s 265 5.993947 12 C s
Vector 198 Occ=0.000000D+00 E= 9.876013D-01
MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.675267 2 C s 86 -8.256224 4 C s
183 -8.243987 8 C s 51 -7.746408 2 C s
22 4.620499 1 Cl s 125 4.235858 6 C s
154 4.236270 7 C s 451 -3.130986 24 H s
90 -2.844817 4 C s 187 -2.839646 8 C s
Vector 199 Occ=0.000000D+00 E= 1.004848D+00
MO Center= -3.0D-01, -1.9D-02, 7.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.172544 4 C s 183 16.156907 8 C s
51 13.003996 2 C s 47 -10.174995 2 C s
226 -9.596876 10 C s 265 -9.594051 12 C s
329 8.378488 15 C s 333 7.505762 15 C s
6 -5.076397 1 Cl s 125 -5.065950 6 C s
Vector 200 Occ=0.000000D+00 E= 1.013148D+00
MO Center= 6.3D-01, -1.2D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.798275 10 C s 261 -13.802440 12 C s
125 9.149756 6 C s 154 -9.156423 7 C s
86 -8.560892 4 C s 183 8.589638 8 C s
268 5.135353 12 C pz 228 4.843659 10 C py
300 4.480752 14 C s 358 -4.475663 16 C s
Vector 201 Occ=0.000000D+00 E= 1.042618D+00
MO Center= 7.1D-01, -2.3D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.010821 14 C s 358 9.020833 16 C s
226 -8.131763 10 C s 265 -8.135053 12 C s
47 7.286606 2 C s 22 6.478482 1 Cl s
125 5.113495 6 C s 154 5.102882 7 C s
129 5.060103 6 C s 158 5.064309 7 C s
Vector 202 Occ=0.000000D+00 E= 1.050327D+00
MO Center= -1.8D-01, -1.1D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.478509 2 C s 51 10.352325 2 C s
6 -7.632199 1 Cl s 86 -6.797173 4 C s
183 -6.788670 8 C s 226 -6.246901 10 C s
265 -6.246915 12 C s 22 -5.604954 1 Cl s
333 5.074026 15 C s 125 -4.887921 6 C s
Vector 203 Occ=0.000000D+00 E= 1.096690D+00
MO Center= 9.2D-01, -6.0D-02, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.262318 4 C s 183 -18.251253 8 C s
222 12.130696 10 C s 261 -12.136884 12 C s
125 -11.942948 6 C s 154 11.939289 7 C s
304 -8.258439 14 C s 362 8.258632 16 C s
185 5.147042 8 C py 89 5.096051 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.104674D+00
MO Center= 6.4D-01, 4.3D-02, -2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.343317 10 C s 265 10.327510 12 C s
51 -8.507002 2 C s 183 6.815780 8 C s
86 6.704462 4 C s 47 -6.298138 2 C s
222 -6.313693 10 C s 261 -6.209310 12 C s
52 -5.252615 2 C px 266 -4.350029 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107236D+00
MO Center= 8.3D-01, -3.8D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.761434 2 C s 226 -5.344439 10 C s
265 -5.347347 12 C s 329 4.558287 15 C s
54 3.463123 2 C pz 333 3.232338 15 C s
53 -3.018992 2 C py 70 2.931000 3 H s
451 -2.737482 24 H s 47 -2.260148 2 C s
Vector 206 Occ=0.000000D+00 E= 1.110882D+00
MO Center= 8.6D-01, -3.9D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 32.809269 10 C s 261 -32.822071 12 C s
86 30.430370 4 C s 183 -30.417002 8 C s
125 -18.646055 6 C s 154 18.634454 7 C s
304 -15.084265 14 C s 362 15.086700 16 C s
300 11.282935 14 C s 358 -11.293544 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131971D+00
MO Center= 7.6D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.228739 14 C s 358 -9.232505 16 C s
222 6.581438 10 C s 261 -6.579032 12 C s
304 -5.583955 14 C s 362 5.584917 16 C s
125 -4.119321 6 C s 154 4.112292 7 C s
93 -3.908441 4 C pz 189 -3.801828 8 C py
Vector 208 Occ=0.000000D+00 E= 1.139035D+00
MO Center= 2.5D-01, -4.8D-01, 5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -10.163558 15 C s 300 9.680748 14 C s
358 9.667576 16 C s 125 6.993767 6 C s
154 7.013982 7 C s 51 -3.399495 2 C s
22 2.885235 1 Cl s 325 2.633785 15 C s
261 -2.495907 12 C s 222 -2.480003 10 C s
Vector 209 Occ=0.000000D+00 E= 1.159341D+00
MO Center= 8.1D-01, -4.3D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.359024 6 C s 154 -13.360945 7 C s
86 -10.066448 4 C s 183 10.077142 8 C s
89 -4.833977 4 C pz 185 -4.826707 8 C py
304 3.906277 14 C s 362 -3.917126 16 C s
157 3.765729 7 C pz 264 3.693315 12 C pz
Vector 210 Occ=0.000000D+00 E= 1.161891D+00
MO Center= 8.6D-01, -2.2D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.574199 2 C s 226 -9.043999 10 C s
265 -9.042045 12 C s 333 4.348966 15 C s
266 3.341751 12 C px 54 3.283745 2 C pz
227 3.279555 10 C px 53 -2.810452 2 C py
90 2.667464 4 C s 187 2.668019 8 C s
Vector 211 Occ=0.000000D+00 E= 1.174147D+00
MO Center= 1.1D+00, -4.0D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.436156 14 C s 358 8.432511 16 C s
47 7.744885 2 C s 329 -3.782600 15 C s
222 -3.593676 10 C s 261 -3.600728 12 C s
125 -3.381752 6 C s 154 -3.372094 7 C s
43 -2.635764 2 C s 330 -2.392998 15 C px
Vector 212 Occ=0.000000D+00 E= 1.188532D+00
MO Center= 2.6D-01, -9.9D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.037330 10 C px 125 3.950985 6 C s
154 -3.948968 7 C s 262 -3.946099 12 C px
155 -3.875709 7 C px 126 3.749434 6 C px
87 -3.215219 4 C px 184 3.228024 8 C px
300 -2.919873 14 C s 358 2.918599 16 C s
Vector 213 Occ=0.000000D+00 E= 1.192528D+00
MO Center= 9.7D-01, -2.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.544560 10 C s 261 -14.534391 12 C s
86 11.196759 4 C s 183 -11.208402 8 C s
125 -11.003236 6 C s 154 11.009962 7 C s
300 10.447463 14 C s 358 -10.447442 16 C s
304 -6.181760 14 C s 362 6.180834 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204897D+00
MO Center= 2.6D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.060771 2 C s 226 -11.771475 10 C s
265 -11.767132 12 C s 86 -9.293962 4 C s
183 -9.302750 8 C s 333 6.189453 15 C s
222 5.690480 10 C s 261 5.668462 12 C s
300 5.052007 14 C s 358 5.047311 16 C s
Vector 215 Occ=0.000000D+00 E= 1.217722D+00
MO Center= 1.2D+00, -1.7D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.099839 10 C s 261 -23.098738 12 C s
86 14.723144 4 C s 183 -14.721040 8 C s
300 12.964794 14 C s 358 -12.980859 16 C s
125 -9.572655 6 C s 154 9.571854 7 C s
304 -7.303153 14 C s 362 7.308323 16 C s
Vector 216 Occ=0.000000D+00 E= 1.229638D+00
MO Center= 1.6D+00, -3.7D-02, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.581029 2 C s 358 9.591211 16 C s
300 9.542553 14 C s 47 -8.627798 2 C s
226 -8.309053 10 C s 265 -8.343372 12 C s
333 7.194086 15 C s 261 -6.685033 12 C s
222 -6.614365 10 C s 183 4.340259 8 C s
Vector 217 Occ=0.000000D+00 E= 1.229917D+00
MO Center= 8.2D-01, 1.1D-01, -8.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -6.863339 7 C s 125 6.827758 6 C s
222 5.567926 10 C s 261 -5.479461 12 C s
304 -4.467619 14 C s 362 4.477800 16 C s
129 -3.298650 6 C s 158 3.310359 7 C s
267 -3.011172 12 C py 90 -2.989887 4 C s
Vector 218 Occ=0.000000D+00 E= 1.231644D+00
MO Center= 8.0D-01, -1.5D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.582136 4 C s 183 15.563654 8 C s
51 13.872282 2 C s 222 -12.011013 10 C s
261 -12.031974 12 C s 300 8.560238 14 C s
358 8.540079 16 C s 226 -6.801399 10 C s
265 -6.793992 12 C s 333 6.702653 15 C s
Vector 219 Occ=0.000000D+00 E= 1.243674D+00
MO Center= 6.3D-01, -4.0D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -14.990004 6 C s 154 14.981426 7 C s
86 14.075451 4 C s 183 -14.069516 8 C s
362 6.574143 16 C s 304 -6.535463 14 C s
222 5.716869 10 C s 261 -5.661943 12 C s
266 5.310885 12 C px 227 -5.241062 10 C px
Vector 220 Occ=0.000000D+00 E= 1.243972D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.970570 15 C s 47 6.693263 2 C s
300 -6.442555 14 C s 358 -6.473553 16 C s
51 -4.761035 2 C s 332 -4.265044 15 C pz
331 3.776168 15 C py 451 -3.362095 24 H s
6 2.621635 1 Cl s 48 2.589449 2 C px
Vector 221 Occ=0.000000D+00 E= 1.256011D+00
MO Center= 3.2D-01, -3.0D-01, 3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.755026 6 C s 154 -14.749864 7 C s
222 -8.812931 10 C s 261 8.814191 12 C s
127 5.998654 6 C py 157 5.875573 7 C pz
86 -5.270527 4 C s 183 5.266736 8 C s
300 -3.925130 14 C s 358 3.923769 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261482D+00
MO Center= 5.2D-01, -3.1D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.778906 10 C s 261 -16.802704 12 C s
125 9.106970 6 C s 154 -9.088903 7 C s
300 7.625684 14 C s 358 -7.654093 16 C s
86 -7.049755 4 C s 183 7.020900 8 C s
90 4.759573 4 C s 187 -4.735804 8 C s
Vector 223 Occ=0.000000D+00 E= 1.263271D+00
MO Center= 7.5D-01, -1.1D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.170994 15 C s 51 7.865541 2 C s
22 -5.773254 1 Cl s 333 5.607612 15 C s
265 -4.342833 12 C s 226 -4.304304 10 C s
52 -4.139106 2 C px 54 4.008751 2 C pz
53 -3.669163 2 C py 6 -3.244986 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.280305D+00
MO Center= 2.4D-01, -3.8D-01, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.347885 4 C s 183 9.356638 8 C s
129 -6.830730 6 C s 158 -6.831459 7 C s
333 5.104087 15 C s 125 -4.258561 6 C s
154 -4.271989 7 C s 89 3.658812 4 C pz
185 -3.604046 8 C py 334 -3.613694 15 C px
Vector 225 Occ=0.000000D+00 E= 1.293945D+00
MO Center= 7.5D-01, -7.2D-03, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.057642 6 C s 154 -7.054579 7 C s
300 6.303435 14 C s 358 -6.292767 16 C s
222 5.325155 10 C s 261 -5.326926 12 C s
304 -4.251624 14 C s 362 4.251315 16 C s
306 -2.400952 14 C py 365 -2.341501 16 C pz
Vector 226 Occ=0.000000D+00 E= 1.300142D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.082324 2 C s 86 -8.134658 4 C s
183 -8.140137 8 C s 50 5.363108 2 C pz
125 4.572411 6 C s 154 4.584363 7 C s
49 -4.535002 2 C py 48 4.472449 2 C px
43 -4.022358 2 C s 185 3.380516 8 C py
Vector 227 Occ=0.000000D+00 E= 1.312670D+00
MO Center= 5.2D-01, -3.1D-01, 3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.401451 2 C s 226 -9.760459 10 C s
265 -9.761179 12 C s 129 -6.466663 6 C s
158 -6.465736 7 C s 47 5.878392 2 C s
90 5.845063 4 C s 187 5.848018 8 C s
266 4.524109 12 C px 227 4.401721 10 C px
Vector 228 Occ=0.000000D+00 E= 1.318674D+00
MO Center= 1.1D+00, -2.1D-02, 7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.895568 10 C s 261 -7.904252 12 C s
263 -7.572345 12 C py 225 -7.355494 10 C pz
300 -6.515656 14 C s 358 6.523815 16 C s
304 -5.922898 14 C s 362 5.921250 16 C s
126 4.258319 6 C px 155 -4.240428 7 C px
Vector 229 Occ=0.000000D+00 E= 1.325955D+00
MO Center= 1.1D+00, -4.1D-01, 5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.128951 14 C s 358 9.133675 16 C s
51 8.865841 2 C s 226 -6.242683 10 C s
265 -6.241787 12 C s 329 -5.090952 15 C s
301 -4.351271 14 C px 359 -4.347979 16 C px
47 -4.321112 2 C s 125 4.094209 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326368D+00
MO Center= 9.6D-01, -1.5D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.315895 4 C s 183 -8.315237 8 C s
304 -7.776776 14 C s 362 7.776158 16 C s
222 7.422444 10 C s 261 -7.434035 12 C s
300 3.898094 14 C s 358 -3.887836 16 C s
88 3.760929 4 C py 186 3.598003 8 C pz
Vector 231 Occ=0.000000D+00 E= 1.343679D+00
MO Center= 7.0D-01, -9.6D-02, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.881225 2 C s 333 13.526447 15 C s
226 -12.705980 10 C s 265 -12.708687 12 C s
329 11.707285 15 C s 22 -8.660010 1 Cl s
52 -7.152646 2 C px 47 7.027623 2 C s
300 -6.360600 14 C s 358 -6.370380 16 C s
Vector 232 Occ=0.000000D+00 E= 1.352587D+00
MO Center= 6.9D-01, 5.9D-02, -3.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.650013 2 C s 226 -12.981731 10 C s
265 -12.984740 12 C s 51 9.850004 2 C s
333 5.543545 15 C s 329 5.093823 15 C s
125 -4.899520 6 C s 154 -4.903309 7 C s
48 4.428202 2 C px 227 3.564472 10 C px
Vector 233 Occ=0.000000D+00 E= 1.358090D+00
MO Center= -1.7D-01, -1.1D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.538922 4 C s 183 -15.536078 8 C s
300 -7.809936 14 C s 358 7.806195 16 C s
189 5.142978 8 C py 93 4.977688 4 C pz
223 -4.569227 10 C px 267 -4.547145 12 C py
125 -4.449880 6 C s 128 4.449519 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360559D+00
MO Center= 1.5D-01, -5.9D-03, 1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.278201 14 C s 358 4.276788 16 C s
86 4.124655 4 C s 183 -4.128240 8 C s
262 3.142624 12 C px 361 -3.142763 16 C pz
302 -3.038181 14 C py 223 -2.986507 10 C px
224 -2.755357 10 C py 132 2.733675 6 C pz
Vector 235 Occ=0.000000D+00 E= 1.378352D+00
MO Center= -1.5D-01, -1.7D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.587577 2 C s 51 -17.356606 2 C s
129 8.968790 6 C s 158 8.967223 7 C s
43 -8.408299 2 C s 86 -5.217260 4 C s
183 -5.218750 8 C s 90 -5.057075 4 C s
187 -5.058106 8 C s 64 -4.839313 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386232D+00
MO Center= 9.1D-01, 6.3D-03, 3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.350299 2 C s 300 -12.130135 14 C s
358 -12.134538 16 C s 329 10.516092 15 C s
51 7.174382 2 C s 86 -6.561844 4 C s
183 -6.535950 8 C s 129 -5.390415 6 C s
158 -5.380924 7 C s 48 5.166120 2 C px
Vector 237 Occ=0.000000D+00 E= 1.392406D+00
MO Center= 6.7D-01, -2.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.189229 10 C s 261 -18.168590 12 C s
86 17.502266 4 C s 183 -17.540989 8 C s
304 -13.189112 14 C s 362 13.189668 16 C s
224 -6.944407 10 C py 264 -6.654410 12 C pz
159 -6.519514 7 C px 130 6.457999 6 C px
Vector 238 Occ=0.000000D+00 E= 1.393914D+00
MO Center= 3.7D-01, -3.5D-01, 4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.626601 15 C s 300 -10.207760 14 C s
358 -10.182779 16 C s 125 -8.868599 6 C s
154 -8.850905 7 C s 86 7.052613 4 C s
183 6.976176 8 C s 226 -6.279170 10 C s
265 -6.282548 12 C s 333 6.217178 15 C s
Vector 239 Occ=0.000000D+00 E= 1.403868D+00
MO Center= 8.6D-01, -2.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.851413 4 C s 183 -13.856446 8 C s
304 -11.730234 14 C s 362 11.727317 16 C s
90 -7.963276 4 C s 187 7.964610 8 C s
125 -6.924845 6 C s 154 6.947028 7 C s
300 -6.747660 14 C s 358 6.778530 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418448D+00
MO Center= 8.4D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.388307 8 C s 86 5.358926 4 C s
329 4.878340 15 C s 47 -4.263233 2 C s
51 -3.536265 2 C s 129 3.197900 6 C s
158 3.199768 7 C s 332 -2.946293 15 C pz
125 -2.742020 6 C s 154 -2.659223 7 C s
Vector 241 Occ=0.000000D+00 E= 1.419242D+00
MO Center= 7.7D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.055968 6 C s 154 -11.080676 7 C s
186 4.906457 8 C pz 88 4.876167 4 C py
86 4.556683 4 C s 183 -4.523033 8 C s
222 4.074384 10 C s 261 -4.066835 12 C s
155 -3.419291 7 C px 126 3.384918 6 C px
Vector 242 Occ=0.000000D+00 E= 1.432575D+00
MO Center= 5.8D-01, -7.0D-02, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.512982 10 C s 261 -9.515921 12 C s
86 -7.762013 4 C s 183 7.749643 8 C s
300 5.945116 14 C s 358 -5.932726 16 C s
125 -5.818547 6 C s 154 5.843543 7 C s
88 -5.411100 4 C py 186 -5.139345 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437327D+00
MO Center= 5.8D-01, -1.7D-02, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.602258 1 Cl s 125 5.971449 6 C s
154 5.946362 7 C s 52 5.437216 2 C px
51 -3.065678 2 C s 226 -2.899718 10 C s
265 -2.910752 12 C s 89 -2.873508 4 C pz
185 2.823717 8 C py 47 2.573594 2 C s
Vector 244 Occ=0.000000D+00 E= 1.439783D+00
MO Center= 6.9D-01, 1.2D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.295107 14 C s 358 5.303003 16 C s
51 5.259762 2 C s 329 -4.737954 15 C s
125 -4.431089 6 C s 154 -4.437730 7 C s
43 3.279234 2 C s 47 -3.088497 2 C s
52 2.813498 2 C px 451 2.646031 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451284D+00
MO Center= 7.7D-01, -7.0D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.231179 15 C s 86 11.106685 4 C s
183 11.102371 8 C s 47 -5.721825 2 C s
334 -5.449179 15 C px 222 -4.917787 10 C s
261 -4.914754 12 C s 226 4.610676 10 C s
265 4.612349 12 C s 330 -4.521296 15 C px
Vector 246 Occ=0.000000D+00 E= 1.453837D+00
MO Center= 1.5D-01, -3.5D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.884654 14 C s 358 8.900411 16 C s
125 8.317641 6 C s 154 -8.307369 7 C s
157 4.207113 7 C pz 127 3.962182 6 C py
87 3.520085 4 C px 184 -3.494407 8 C px
159 3.223142 7 C px 130 -3.181633 6 C px
Vector 247 Occ=0.000000D+00 E= 1.463614D+00
MO Center= 7.5D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.604991 12 C px 227 6.518194 10 C px
92 5.786630 4 C py 190 5.693274 8 C pz
365 5.527170 16 C pz 306 5.144306 14 C py
125 4.469010 6 C s 154 -4.465934 7 C s
228 4.285720 10 C py 268 4.288283 12 C pz
Vector 248 Occ=0.000000D+00 E= 1.474351D+00
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.408801 6 C s 154 -11.414323 7 C s
159 -7.469945 7 C px 130 7.379843 6 C px
91 -5.657545 4 C px 188 5.577867 8 C px
228 -4.128876 10 C py 268 -4.006123 12 C pz
380 -3.690377 17 H s 400 3.693745 19 H s
Vector 249 Occ=0.000000D+00 E= 1.480300D+00
MO Center= 7.0D-01, -1.3D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.158634 2 C s 333 10.930223 15 C s
52 -6.974410 2 C px 22 -6.119834 1 Cl s
125 6.046553 6 C s 154 6.000336 7 C s
222 -5.373705 10 C s 261 -5.391597 12 C s
43 -4.610291 2 C s 334 -4.416495 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488764D+00
MO Center= 5.0D-01, -1.8D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.309275 2 C s 226 -11.605597 10 C s
265 -11.607990 12 C s 333 10.459861 15 C s
329 9.389132 15 C s 47 8.662483 2 C s
54 4.109230 2 C pz 222 -4.037809 10 C s
261 -4.029253 12 C s 300 3.983263 14 C s
Vector 251 Occ=0.000000D+00 E= 1.493869D+00
MO Center= 3.3D-01, -4.4D-02, 6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 24.993955 6 C s 154 -25.007974 7 C s
222 15.250508 10 C s 261 -15.227262 12 C s
300 -14.386614 14 C s 358 14.409853 16 C s
121 -6.041294 6 C s 150 6.050350 7 C s
296 4.837120 14 C s 354 -4.847180 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495170D+00
MO Center= 6.5D-01, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.876986 4 C s 183 14.846541 8 C s
47 -10.742256 2 C s 261 -10.561371 12 C s
222 -10.457151 10 C s 129 -7.007538 6 C s
158 -7.000316 7 C s 51 4.983851 2 C s
329 -3.609434 15 C s 82 -3.541036 4 C s
Vector 253 Occ=0.000000D+00 E= 1.501538D+00
MO Center= 1.8D-01, -3.1D-01, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.445186 10 C s 261 -17.419774 12 C s
125 9.979099 6 C s 154 -9.990205 7 C s
183 -9.339962 8 C s 86 9.261612 4 C s
304 -8.705974 14 C s 362 8.694637 16 C s
224 -6.510063 10 C py 264 -6.313082 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504192D+00
MO Center= 9.1D-01, -2.6D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.502020 2 C s 22 -8.634098 1 Cl s
333 8.314957 15 C s 226 -8.009771 10 C s
265 -8.011934 12 C s 90 6.205397 4 C s
129 -6.210665 6 C s 158 -6.213815 7 C s
187 6.204993 8 C s 47 -4.867145 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516193D+00
MO Center= 4.0D-01, -1.4D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.054466 15 C s 222 9.924041 10 C s
261 9.882630 12 C s 300 -9.812854 14 C s
358 -9.803631 16 C s 329 7.975935 15 C s
52 -4.075654 2 C px 226 -4.014672 10 C s
265 -4.013356 12 C s 266 -3.926023 12 C px
Vector 256 Occ=0.000000D+00 E= 1.518630D+00
MO Center= 3.1D-01, -3.0D-01, 3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.919606 10 C s 261 -10.935744 12 C s
262 5.688175 12 C px 304 -5.582874 14 C s
362 5.573462 16 C s 223 -5.532971 10 C px
86 5.469202 4 C s 183 -5.484977 8 C s
159 -3.967869 7 C px 130 3.854985 6 C px
Vector 257 Occ=0.000000D+00 E= 1.537155D+00
MO Center= 7.5D-01, 1.8D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.269431 4 C s 183 12.251246 8 C s
300 -8.615322 14 C s 358 -8.602777 16 C s
47 7.086190 2 C s 329 6.546532 15 C s
51 -6.434693 2 C s 22 6.278538 1 Cl s
52 5.178564 2 C px 54 -4.396596 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.552075D+00
MO Center= 4.6D-01, -1.4D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.893351 10 C s 261 -13.942506 12 C s
304 -7.108063 14 C s 362 7.117779 16 C s
86 6.888519 4 C s 183 -6.884054 8 C s
185 3.124971 8 C py 89 3.054372 4 C pz
229 -3.011451 10 C pz 159 -2.896134 7 C px
Vector 259 Occ=0.000000D+00 E= 1.555736D+00
MO Center= 1.2D+00, -2.0D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.121709 2 C s 329 11.796923 15 C s
226 -10.630539 10 C s 265 -10.641159 12 C s
222 10.285783 10 C s 261 10.263553 12 C s
22 -9.646436 1 Cl s 333 6.964120 15 C s
52 -6.912816 2 C px 268 -5.880008 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.561511D+00
MO Center= 6.8D-01, -1.4D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.513463 2 C s 47 8.161043 2 C s
226 -7.428612 10 C s 265 -7.424181 12 C s
129 -6.351918 6 C s 158 -6.353210 7 C s
329 -5.784138 15 C s 90 5.738393 4 C s
187 5.735976 8 C s 52 5.641807 2 C px
Vector 261 Occ=0.000000D+00 E= 1.566637D+00
MO Center= 1.2D+00, -7.1D-03, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.822997 10 C s 261 -17.808320 12 C s
125 14.003614 6 C s 154 -14.009510 7 C s
226 -7.334213 10 C s 265 7.321033 12 C s
90 7.095095 4 C s 187 -7.094519 8 C s
300 6.719079 14 C s 358 -6.724126 16 C s
Vector 262 Occ=0.000000D+00 E= 1.573657D+00
MO Center= 1.1D+00, -2.8D-01, 3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.520431 2 C s 129 -9.812661 6 C s
158 -9.812732 7 C s 333 8.701118 15 C s
334 -8.726622 15 C px 86 -5.630651 4 C s
183 -5.631345 8 C s 47 5.138369 2 C s
22 -4.788609 1 Cl s 222 -4.792841 10 C s
Vector 263 Occ=0.000000D+00 E= 1.590312D+00
MO Center= 5.8D-01, -1.6D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.984673 4 C s 183 9.970987 8 C s
22 -8.711844 1 Cl s 52 -8.520827 2 C px
333 7.383678 15 C s 47 6.572057 2 C s
334 -6.470449 15 C px 129 -4.786488 6 C s
158 -4.793907 7 C s 43 -4.625149 2 C s
Vector 264 Occ=0.000000D+00 E= 1.597376D+00
MO Center= 1.4D+00, 3.3D-02, 2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.576862 6 C s 154 -8.580813 7 C s
268 -7.211209 12 C pz 228 -7.141058 10 C py
222 -5.666188 10 C s 261 5.659047 12 C s
129 -5.440090 6 C s 158 5.443239 7 C s
90 -5.194905 4 C s 187 5.191390 8 C s
Vector 265 Occ=0.000000D+00 E= 1.610051D+00
MO Center= 1.9D-01, -3.0D-01, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.602275 2 C s 86 -15.409975 4 C s
183 -15.415335 8 C s 300 5.068277 14 C s
358 5.064976 16 C s 329 -4.814817 15 C s
88 -4.224963 4 C py 43 -3.946401 2 C s
186 3.802630 8 C pz 82 3.740600 4 C s
Vector 266 Occ=0.000000D+00 E= 1.624517D+00
MO Center= 6.5D-01, 1.0D-01, -9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -12.386887 15 C s 300 11.304053 14 C s
358 11.298352 16 C s 125 7.410733 6 C s
154 7.382026 7 C s 129 6.661552 6 C s
158 6.635972 7 C s 51 -6.504911 2 C s
47 5.783607 2 C s 86 -5.647373 4 C s
Vector 267 Occ=0.000000D+00 E= 1.625304D+00
MO Center= 7.1D-01, -6.8D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.823753 10 C s 261 -13.812424 12 C s
304 -9.659553 14 C s 362 9.657841 16 C s
86 9.059336 4 C s 183 -9.064067 8 C s
154 3.771230 7 C s 125 -3.745467 6 C s
262 3.169790 12 C px 223 -3.103847 10 C px
Vector 268 Occ=0.000000D+00 E= 1.627893D+00
MO Center= -1.0D-01, -2.8D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.178088 8 C py 93 6.824797 4 C pz
304 6.732782 14 C s 362 -6.730826 16 C s
129 6.625878 6 C s 158 -6.655702 7 C s
90 6.262515 4 C s 187 -6.245870 8 C s
226 -6.198211 10 C s 265 6.196468 12 C s
Vector 269 Occ=0.000000D+00 E= 1.637249D+00
MO Center= 7.8D-01, -2.0D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.270609 4 C s 183 13.280458 8 C s
47 -11.785498 2 C s 333 11.312230 15 C s
226 -6.751249 10 C s 265 -6.750848 12 C s
329 -5.374375 15 C s 51 3.943944 2 C s
325 3.871723 15 C s 43 3.787947 2 C s
Vector 270 Occ=0.000000D+00 E= 1.655443D+00
MO Center= 2.1D-01, -5.0D-02, 6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.490914 4 C s 183 -15.497321 8 C s
125 -10.737380 6 C s 154 10.738701 7 C s
222 -9.324075 10 C s 261 9.323846 12 C s
189 -6.396619 8 C py 93 -6.205554 4 C pz
264 4.859476 12 C pz 224 4.308594 10 C py
Vector 271 Occ=0.000000D+00 E= 1.657690D+00
MO Center= 1.5D+00, -4.5D-01, 5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.424173 2 C s 86 -9.677157 4 C s
183 -9.681326 8 C s 22 4.682191 1 Cl s
52 4.601743 2 C px 51 -4.353611 2 C s
329 4.212576 15 C s 129 3.717219 6 C s
158 3.712470 7 C s 440 -3.267069 23 H s
Vector 272 Occ=0.000000D+00 E= 1.666918D+00
MO Center= 6.8D-01, -1.4D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.806798 10 C s 261 -26.802578 12 C s
86 22.142966 4 C s 183 -22.149950 8 C s
304 -11.027884 14 C s 362 11.028036 16 C s
224 -5.822284 10 C py 218 -5.705685 10 C s
257 5.704315 12 C s 262 5.465224 12 C px
Vector 273 Occ=0.000000D+00 E= 1.672477D+00
MO Center= 8.7D-01, -1.4D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.503917 15 C s 329 8.492040 15 C s
226 -8.416796 10 C s 265 -8.418514 12 C s
86 7.583796 4 C s 183 7.577652 8 C s
129 4.560861 6 C s 158 4.563399 7 C s
300 -3.990947 14 C s 358 -3.977553 16 C s
Vector 274 Occ=0.000000D+00 E= 1.702027D+00
MO Center= 9.2D-01, 1.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.331129 10 C s 261 -26.435280 12 C s
300 14.707828 14 C s 358 -14.411073 16 C s
86 8.146445 4 C s 183 -8.094868 8 C s
268 6.858506 12 C pz 228 6.052003 10 C py
227 -6.016057 10 C px 266 5.985792 12 C px
Vector 275 Occ=0.000000D+00 E= 1.702667D+00
MO Center= 5.8D-01, 1.2D-03, 3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.539959 15 C s 358 -11.729276 16 C s
47 11.532929 2 C s 300 -11.352837 14 C s
265 10.435819 12 C s 226 10.301163 10 C s
125 -8.400513 6 C s 154 -8.323579 7 C s
51 -8.096266 2 C s 333 -7.389328 15 C s
Vector 276 Occ=0.000000D+00 E= 1.709505D+00
MO Center= -6.4D-02, -8.7D-02, 9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.465628 4 C s 183 15.460222 8 C s
329 8.152347 15 C s 22 7.595515 1 Cl s
47 -6.911958 2 C s 52 6.803201 2 C px
333 -5.344916 15 C s 82 -3.888161 4 C s
179 -3.888200 8 C s 222 3.780269 10 C s
Vector 277 Occ=0.000000D+00 E= 1.729151D+00
MO Center= 1.3D+00, -3.3D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.506290 14 C s 362 -10.504965 16 C s
222 -6.961089 10 C s 261 6.953854 12 C s
90 5.779469 4 C s 187 -5.784460 8 C s
125 3.806114 6 C s 154 -3.808353 7 C s
129 3.531220 6 C s 158 -3.523088 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740630D+00
MO Center= 3.9D-01, -5.7D-02, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.258422 6 C s 154 -11.256181 7 C s
222 -8.228704 10 C s 261 8.240352 12 C s
304 6.498126 14 C s 362 -6.498843 16 C s
263 4.603851 12 C py 225 4.526207 10 C pz
86 -4.342384 4 C s 183 4.329219 8 C s
Vector 279 Occ=0.000000D+00 E= 1.780910D+00
MO Center= 2.9D-01, -1.9D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 17.180900 2 C s 329 -13.556554 15 C s
86 -11.353299 4 C s 183 -11.254064 8 C s
261 7.981811 12 C s 358 8.008217 16 C s
222 7.904824 10 C s 300 7.943774 14 C s
50 4.472249 2 C pz 330 4.492635 15 C px
Vector 280 Occ=0.000000D+00 E= 1.782408D+00
MO Center= 4.6D-01, -6.5D-02, 9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.762917 4 C s 183 -26.770695 8 C s
125 -22.429729 6 C s 154 22.418592 7 C s
222 18.739894 10 C s 261 -18.735728 12 C s
300 17.297272 14 C s 358 -17.260110 16 C s
304 -12.688428 14 C s 362 12.686081 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798729D+00
MO Center= -1.1D-01, -1.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 20.161061 4 C s 183 20.225406 8 C s
51 -17.263284 2 C s 47 -15.002597 2 C s
222 -14.534620 10 C s 261 -14.481983 12 C s
129 8.668645 6 C s 158 8.689253 7 C s
329 5.869525 15 C s 90 -5.625289 4 C s
Vector 282 Occ=0.000000D+00 E= 1.812806D+00
MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -7.371025 12 C s 226 -7.311871 10 C s
51 7.049352 2 C s 183 6.138189 8 C s
333 5.746526 15 C s 86 5.673542 4 C s
125 -5.220654 6 C s 154 -5.220159 7 C s
449 -3.053212 24 H s 47 -2.902956 2 C s
Vector 283 Occ=0.000000D+00 E= 1.813349D+00
MO Center= 2.7D-01, -1.7D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 24.052772 4 C s 183 -23.911562 8 C s
222 12.080718 10 C s 261 -12.105041 12 C s
304 -9.034523 14 C s 362 9.035962 16 C s
185 6.556254 8 C py 89 6.227047 4 C pz
82 -6.055743 4 C s 179 6.007516 8 C s
Vector 284 Occ=0.000000D+00 E= 1.824801D+00
MO Center= 5.3D-01, -2.4D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.952897 4 C s 183 -35.969150 8 C s
125 -19.714348 6 C s 154 19.717707 7 C s
222 17.990279 10 C s 261 -17.973421 12 C s
304 -15.397482 14 C s 362 15.401834 16 C s
82 -10.023666 4 C s 179 10.028018 8 C s
Vector 285 Occ=0.000000D+00 E= 1.843988D+00
MO Center= 6.5D-01, -1.5D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.002485 4 C s 300 -8.018300 14 C s
183 7.876583 8 C s 358 -7.852883 16 C s
329 6.451236 15 C s 125 -5.140334 6 C s
154 -4.995231 7 C s 333 -4.533194 15 C s
226 3.712574 10 C s 296 3.718859 14 C s
Vector 286 Occ=0.000000D+00 E= 1.845196D+00
MO Center= 6.9D-01, -1.5D-02, 4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 35.528350 10 C s 261 -35.551251 12 C s
218 -12.143427 10 C s 257 12.149471 12 C s
264 -9.604947 12 C pz 224 -9.305414 10 C py
241 -8.148449 10 C dzz 358 -8.056164 16 C s
278 7.952597 12 C dyy 280 7.873785 12 C dzz
Vector 287 Occ=0.000000D+00 E= 1.855374D+00
MO Center= 2.4D-02, 9.9D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.070590 10 C s 261 22.110504 12 C s
47 15.721679 2 C s 86 -12.649369 4 C s
183 -12.631138 8 C s 300 -11.234935 14 C s
358 -11.222456 16 C s 6 9.027083 1 Cl s
218 -7.771958 10 C s 257 -7.782043 12 C s
Vector 288 Occ=0.000000D+00 E= 1.898195D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.312442 15 C s 300 -14.680496 14 C s
358 -14.721473 16 C s 47 14.077080 2 C s
86 -9.566392 4 C s 183 -9.556383 8 C s
51 -8.781327 2 C s 125 6.161282 6 C s
154 6.111155 7 C s 325 -5.706863 15 C s
Vector 289 Occ=0.000000D+00 E= 1.903257D+00
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.346992 10 C s 261 -21.326218 12 C s
300 15.701319 14 C s 358 -15.684462 16 C s
125 15.046424 6 C s 154 -15.071999 7 C s
296 -5.706684 14 C s 354 5.703911 16 C s
304 -5.316806 14 C s 218 -5.287143 10 C s
Vector 290 Occ=0.000000D+00 E= 1.932718D+00
MO Center= 2.3D-01, 1.1D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.787068 15 C s 300 -18.233694 14 C s
358 -18.226275 16 C s 51 11.902545 2 C s
47 10.301252 2 C s 226 -9.048440 10 C s
265 -9.051849 12 C s 325 -8.835966 15 C s
6 -8.195308 1 Cl s 222 6.678545 10 C s
Vector 291 Occ=0.000000D+00 E= 1.958664D+00
MO Center= 8.9D-01, -3.8D-02, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.060245 10 C s 261 -34.049848 12 C s
86 13.256668 4 C s 183 -13.254347 8 C s
304 -11.842622 14 C s 362 11.847051 16 C s
218 -8.806472 10 C s 257 8.803046 12 C s
224 -7.323064 10 C py 236 -6.973125 10 C dxx
Vector 292 Occ=0.000000D+00 E= 1.986150D+00
MO Center= -9.4D-01, 1.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 27.233665 4 C s 183 27.243849 8 C s
47 -14.321107 2 C s 6 11.530714 1 Cl s
329 11.015579 15 C s 82 -9.769293 4 C s
179 -9.774358 8 C s 300 -6.760752 14 C s
358 -6.761822 16 C s 185 -6.297244 8 C py
Vector 293 Occ=0.000000D+00 E= 2.003302D+00
MO Center= 3.8D-01, -1.1D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.085122 10 C s 261 -23.062625 12 C s
125 17.926957 6 C s 154 -17.913535 7 C s
300 10.379255 14 C s 358 -10.374089 16 C s
86 -9.500876 4 C s 183 9.427358 8 C s
224 -6.142995 10 C py 264 -6.002595 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017084D+00
MO Center= -7.8D-02, -5.4D-02, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 36.770920 4 C s 183 36.795677 8 C s
47 -13.695760 2 C s 82 -12.797668 4 C s
179 -12.805944 8 C s 222 -11.738551 10 C s
261 -11.779076 12 C s 185 -10.231041 8 C py
89 9.606313 4 C pz 125 -9.176567 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041381D+00
MO Center= 5.7D-02, -6.5D-02, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.336624 4 C s 183 -17.291010 8 C s
222 16.895636 10 C s 261 -16.910794 12 C s
125 -8.551029 6 C s 154 8.540170 7 C s
304 -8.043002 14 C s 362 8.042983 16 C s
185 6.530273 8 C py 89 6.193863 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.086267D+00
MO Center= 4.6D-01, -7.9D-02, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.128357 10 C s 261 19.087823 12 C s
226 -10.293202 10 C s 265 -10.284385 12 C s
218 -8.985558 10 C s 257 -8.977488 12 C s
51 7.587730 2 C s 22 6.344608 1 Cl s
6 -6.155850 1 Cl s 280 -6.109537 12 C dzz
Vector 297 Occ=0.000000D+00 E= 2.124850D+00
MO Center= 2.6D-01, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 43.921976 4 C s 183 -43.930314 8 C s
125 -34.992310 6 C s 154 34.996147 7 C s
222 26.096133 10 C s 261 -26.115257 12 C s
304 -19.594493 14 C s 362 19.594157 16 C s
185 12.042594 8 C py 89 11.781229 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187890D+00
MO Center= 3.2D-01, -7.9D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.131956 6 C s 154 -10.133105 7 C s
300 9.025619 14 C s 358 -9.028680 16 C s
107 5.226470 5 H s 204 -5.225994 9 H s
200 4.106705 8 C dyy 222 4.107751 10 C s
261 -4.104079 12 C s 243 3.908895 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416447D+00
MO Center= -2.7D+00, 6.0D-01, -7.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.837595 4 C s 183 -9.840611 8 C s
222 6.485074 10 C s 261 -6.483871 12 C s
125 -3.462573 6 C s 154 3.462782 7 C s
185 3.452522 8 C py 304 -3.342580 14 C s
362 3.343338 16 C s 89 3.309714 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452706D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.719931 2 C s 51 -3.673074 2 C s
70 -2.622120 3 H s 86 -2.566462 4 C s
183 -2.565877 8 C s 22 2.551454 1 Cl s
54 -2.365623 2 C pz 43 -2.288615 2 C s
53 2.115813 2 C py 48 1.790092 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509453D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.114587 2 C s 125 -4.024083 6 C s
154 -4.024082 7 C s 86 3.567590 4 C s
183 3.565015 8 C s 129 -2.491302 6 C s
158 -2.491871 7 C s 47 2.312087 2 C s
52 1.989699 2 C px 30 1.798678 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.538066D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.503095 10 C s 261 -12.502272 12 C s
86 10.738374 4 C s 183 -10.742138 8 C s
125 5.998940 6 C s 154 -5.997997 7 C s
90 3.844690 4 C s 187 -3.844584 8 C s
129 3.555470 6 C s 158 -3.553694 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589403D+00
MO Center= -2.4D+00, 4.8D-01, -6.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.648451 1 Cl s 52 7.648357 2 C px
129 4.729687 6 C s 158 4.729986 7 C s
51 -4.476655 2 C s 90 -2.914970 4 C s
187 -2.915087 8 C s 226 -2.665492 10 C s
265 -2.666009 12 C s 93 -2.203081 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667259D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.143622 4 C s 183 -8.145743 8 C s
185 3.618805 8 C py 89 3.508960 4 C pz
82 -2.898691 4 C s 179 2.899550 8 C s
304 -2.716425 14 C s 362 2.716858 16 C s
125 -1.930669 6 C s 154 1.930122 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736653D+00
MO Center= -1.6D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.583162 2 C s 51 5.567302 2 C s
333 5.406270 15 C s 86 -5.111214 4 C s
183 -5.107814 8 C s 226 -4.908151 10 C s
265 -4.908117 12 C s 22 -4.084847 1 Cl s
43 -3.382997 2 C s 50 2.962152 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813366D+00
MO Center= -1.3D+00, 4.0D-01, -5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.557872 1 Cl s 47 4.098179 2 C s
48 3.812538 2 C px 86 -2.343431 4 C s
183 -2.344028 8 C s 43 -1.867685 2 C s
61 -1.847214 2 C dxx 333 -1.770629 15 C s
329 1.757395 15 C s 300 -1.633532 14 C s
Vector 307 Occ=0.000000D+00 E= 2.828268D+00
MO Center= -6.5D-02, -9.6D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.640388 2 C s 86 -5.334936 4 C s
183 -5.332297 8 C s 329 4.265009 15 C s
6 -3.946974 1 Cl s 125 3.425462 6 C s
154 3.425757 7 C s 300 -3.091442 14 C s
358 -3.089715 16 C s 129 -2.452211 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867880D+00
MO Center= 1.3D-01, 5.7D-02, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.452212 10 C s 261 -9.448376 12 C s
300 4.759149 14 C s 358 -4.758413 16 C s
304 -3.618209 14 C s 362 3.618808 16 C s
86 3.064704 4 C s 183 -3.065904 8 C s
125 1.993885 6 C s 154 -1.994693 7 C s
Vector 309 Occ=0.000000D+00 E= 2.871460D+00
MO Center= 3.4D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.033543 4 C s 183 4.032083 8 C s
329 3.909443 15 C s 129 -3.370173 6 C s
158 -3.371721 7 C s 222 -3.283726 10 C s
261 -3.287460 12 C s 47 -2.795596 2 C s
22 -2.524768 1 Cl s 52 -2.271474 2 C px
Vector 310 Occ=0.000000D+00 E= 2.896237D+00
MO Center= 1.4D+00, -2.6D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.090965 2 C s 329 -5.746016 15 C s
333 5.289253 15 C s 226 -4.344646 10 C s
265 -4.345099 12 C s 6 -2.557127 1 Cl s
22 -2.485803 1 Cl s 68 2.383730 3 H s
449 2.210160 24 H s 50 1.796966 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916708D+00
MO Center= 1.4D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.068394 14 C s 358 -3.067091 16 C s
86 -2.710645 4 C s 183 2.712041 8 C s
381 -1.971032 17 H s 401 1.970784 19 H s
185 -1.603257 8 C py 89 -1.547220 4 C pz
125 1.539348 6 C s 154 -1.538220 7 C s
Vector 312 Occ=0.000000D+00 E= 2.930864D+00
MO Center= 5.3D-01, -3.6D-01, 4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.727338 4 C s 183 8.724000 8 C s
47 -5.162060 2 C s 329 3.554222 15 C s
125 -2.871837 6 C s 154 -2.868043 7 C s
222 -2.428675 10 C s 261 -2.431097 12 C s
333 -2.020458 15 C s 82 -1.993213 4 C s
Vector 313 Occ=0.000000D+00 E= 2.974334D+00
MO Center= 8.6D-01, 2.8D-02, 4.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.007832 14 C s 358 -4.010059 16 C s
304 -2.617512 14 C s 362 2.617815 16 C s
267 -2.461300 12 C py 90 -2.390359 4 C s
187 2.390547 8 C s 229 -2.376829 10 C pz
222 -2.349369 10 C s 261 2.350399 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978941D+00
MO Center= 5.2D-01, -1.8D-02, 4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.798130 2 C s 333 2.800163 15 C s
48 2.414017 2 C px 222 2.276994 10 C s
261 2.276701 12 C s 68 -2.041174 3 H s
439 1.780892 23 H s 226 -1.499047 10 C s
265 -1.498973 12 C s 6 1.491443 1 Cl s
Vector 315 Occ=0.000000D+00 E= 3.008712D+00
MO Center= 8.6D-01, 3.5D-02, -4.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.794438 14 C s 358 7.793031 16 C s
222 -5.711982 10 C s 261 -5.714213 12 C s
86 5.526753 4 C s 183 5.521790 8 C s
51 3.504971 2 C s 329 -3.486803 15 C s
129 -2.818246 6 C s 158 -2.819501 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044625D+00
MO Center= 1.7D+00, -2.8D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.408643 4 C s 183 -5.388356 8 C s
47 5.351997 2 C s 333 -5.224240 15 C s
329 -3.833908 15 C s 222 3.199699 10 C s
261 3.199937 12 C s 449 -2.980133 24 H s
419 2.962242 21 H s 459 2.958130 25 H s
Vector 317 Occ=0.000000D+00 E= 3.062140D+00
MO Center= 1.3D+00, -2.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.143047 4 C s 183 -8.144565 8 C s
125 -6.845214 6 C s 154 6.846720 7 C s
304 -4.932789 14 C s 362 4.931800 16 C s
222 -3.035877 10 C s 261 3.038378 12 C s
429 -2.368122 22 H s 469 2.369386 26 H s
Vector 318 Occ=0.000000D+00 E= 3.083940D+00
MO Center= 6.5D-01, -3.1D-01, 3.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.107260 4 C s 183 8.118981 8 C s
51 7.314442 2 C s 329 6.760799 15 C s
222 -5.442792 10 C s 261 -5.442953 12 C s
226 -4.454724 10 C s 265 -4.452947 12 C s
330 -4.168422 15 C px 333 3.938032 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101092D+00
MO Center= -1.7D-01, -2.5D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.688963 14 C s 358 7.691251 16 C s
329 -6.569171 15 C s 222 -5.344847 10 C s
261 -5.344747 12 C s 86 4.733874 4 C s
183 4.733698 8 C s 301 -2.126685 14 C px
359 -2.087408 16 C px 47 -2.062748 2 C s
Vector 320 Occ=0.000000D+00 E= 3.131315D+00
MO Center= 1.0D+00, -1.7D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.150035 2 C s 86 -4.930668 4 C s
183 -4.777230 8 C s 329 3.616939 15 C s
22 -3.385357 1 Cl s 158 -3.110574 7 C s
129 -3.040127 6 C s 90 2.807747 4 C s
187 2.738953 8 C s 358 -2.639826 16 C s
Vector 321 Occ=0.000000D+00 E= 3.131497D+00
MO Center= 2.8D-01, -4.0D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.120709 14 C s 358 -3.961701 16 C s
126 -3.542722 6 C px 155 3.492275 7 C px
379 2.607757 17 H s 399 -2.526210 19 H s
183 2.497697 8 C s 86 -2.192950 4 C s
225 1.966075 10 C pz 263 1.889432 12 C py
Vector 322 Occ=0.000000D+00 E= 3.155588D+00
MO Center= 5.5D-01, -1.1D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.459200 4 C s 183 -5.464582 8 C s
125 -4.958514 6 C s 154 4.957139 7 C s
222 3.994543 10 C s 261 -3.993033 12 C s
243 -2.641914 11 H s 282 2.642014 13 H s
389 2.632137 18 H s 409 -2.631381 20 H s
Vector 323 Occ=0.000000D+00 E= 3.177882D+00
MO Center= 1.2D+00, -4.5D-01, 5.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.338127 2 C s 329 8.221145 15 C s
333 5.997973 15 C s 22 -4.866453 1 Cl s
222 -4.286176 10 C s 261 -4.287574 12 C s
129 -3.845118 6 C s 158 -3.845928 7 C s
226 -3.811448 10 C s 265 -3.810727 12 C s
Vector 324 Occ=0.000000D+00 E= 3.193953D+00
MO Center= 1.6D+00, -2.8D-01, 3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.319057 14 C py 361 4.251063 16 C pz
300 4.213599 14 C s 358 -4.204683 16 C s
125 3.847289 6 C s 154 -3.847113 7 C s
429 3.830240 22 H s 469 -3.830842 26 H s
86 -2.821650 4 C s 183 2.824593 8 C s
Vector 325 Occ=0.000000D+00 E= 3.217165D+00
MO Center= 1.6D-01, -2.5D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.746400 2 C s 226 -3.363226 10 C s
265 -3.362996 12 C s 22 -3.080316 1 Cl s
86 -3.067345 4 C s 183 -3.072552 8 C s
68 2.766283 3 H s 47 2.726293 2 C s
90 2.599770 4 C s 187 2.599921 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235632D+00
MO Center= 2.1D-01, -1.3D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.715573 6 C s 154 -6.718284 7 C s
86 -3.776182 4 C s 183 3.773451 8 C s
300 2.456079 14 C s 358 -2.457721 16 C s
222 -2.415211 10 C s 261 2.417317 12 C s
157 2.276884 7 C pz 127 2.166300 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260130D+00
MO Center= 6.4D-01, -1.4D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.116282 14 C s 358 6.118647 16 C s
125 5.045010 6 C s 154 5.043624 7 C s
22 4.451630 1 Cl s 86 -4.288757 4 C s
183 -4.290196 8 C s 107 -3.247830 5 H s
204 -3.250088 9 H s 89 -3.048222 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.297896D+00
MO Center= 1.0D+00, -4.6D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.603078 4 C s 183 2.595204 8 C s
51 2.297698 2 C s 300 -2.092007 14 C s
358 -2.091436 16 C s 107 2.061092 5 H s
204 2.056475 9 H s 82 -1.882852 4 C s
179 -1.879507 8 C s 47 1.864133 2 C s
Vector 329 Occ=0.000000D+00 E= 3.306202D+00
MO Center= 5.7D-01, -3.8D-03, 2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.054306 4 C s 183 7.072909 8 C s
222 -6.256760 10 C s 261 -6.255057 12 C s
51 5.754148 2 C s 300 4.938284 14 C s
358 4.933743 16 C s 226 -4.362466 10 C s
265 -4.364824 12 C s 47 -4.200895 2 C s
Vector 330 Occ=0.000000D+00 E= 3.317571D+00
MO Center= 3.8D-01, -1.0D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.081460 4 C s 183 -9.075676 8 C s
125 -8.952647 6 C s 154 8.954541 7 C s
185 4.216153 8 C py 89 4.051331 4 C pz
155 3.617357 7 C px 126 -3.528598 6 C px
107 2.839225 5 H s 204 -2.839778 9 H s
Vector 331 Occ=0.000000D+00 E= 3.341661D+00
MO Center= -1.8D-02, -2.3D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.500048 10 C s 261 -8.500875 12 C s
86 7.998458 4 C s 183 -7.999815 8 C s
264 -5.027855 12 C pz 304 -4.802205 14 C s
362 4.801725 16 C s 224 -4.771204 10 C py
389 4.639643 18 H s 409 -4.639961 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364937D+00
MO Center= 2.6D-01, 1.8D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.950604 10 C s 265 5.950607 12 C s
51 -5.042156 2 C s 333 -4.329888 15 C s
47 -4.023429 2 C s 222 3.930394 10 C s
261 3.929033 12 C s 329 -2.423290 15 C s
300 -2.311389 14 C s 358 -2.310468 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382807D+00
MO Center= -1.8D-01, -1.8D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.159630 15 C s 47 5.625907 2 C s
300 -5.433643 14 C s 358 -5.431662 16 C s
86 -2.951027 4 C s 183 -2.953286 8 C s
125 2.688936 6 C s 154 2.696513 7 C s
222 2.682626 10 C s 261 2.682780 12 C s
Vector 334 Occ=0.000000D+00 E= 3.392710D+00
MO Center= 9.5D-01, -5.0D-02, 9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.847345 10 C s 261 -4.837704 12 C s
264 -4.535926 12 C pz 224 -4.269479 10 C py
243 3.708049 11 H s 282 -3.708823 13 H s
304 -3.222496 14 C s 362 3.225127 16 C s
86 2.775696 4 C s 183 -2.785409 8 C s
Vector 335 Occ=0.000000D+00 E= 3.400152D+00
MO Center= 5.4D-01, -3.0D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.651563 15 C s 439 2.439100 23 H s
47 2.355228 2 C s 125 2.175361 6 C s
154 2.160377 7 C s 330 -2.110535 15 C px
243 -1.902986 11 H s 282 -1.904187 13 H s
389 1.802899 18 H s 409 1.800763 20 H s
Vector 336 Occ=0.000000D+00 E= 3.413944D+00
MO Center= -1.7D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.351627 4 C s 183 -16.350356 8 C s
222 12.492866 10 C s 261 -12.495838 12 C s
125 -10.083469 6 C s 154 10.084928 7 C s
304 -7.368071 14 C s 362 7.367588 16 C s
185 6.429363 8 C py 89 6.252854 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.442554D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.787509 24 H s 334 -1.771424 15 C px
451 -1.668426 24 H s 329 -1.645737 15 C s
68 1.596189 3 H s 86 -1.574002 4 C s
330 1.573592 15 C px 51 -1.560332 2 C s
183 -1.565267 8 C s 125 1.457264 6 C s
Vector 338 Occ=0.000000D+00 E= 3.448230D+00
MO Center= 1.4D+00, -2.4D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.347176 15 C s 300 -4.830178 14 C s
358 -4.819031 16 C s 47 2.994774 2 C s
222 2.302280 10 C s 261 2.306966 12 C s
303 -2.048162 14 C pz 360 2.024891 16 C py
451 -1.917857 24 H s 51 -1.792198 2 C s
Vector 339 Occ=0.000000D+00 E= 3.450588D+00
MO Center= 8.6D-01, -2.2D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.272925 4 C s 183 -2.276705 8 C s
185 2.213401 8 C py 107 2.045813 5 H s
204 -2.046060 9 H s 89 1.999632 4 C pz
263 -1.661484 12 C py 267 1.616362 12 C py
225 -1.543950 10 C pz 229 1.520132 10 C pz
Vector 340 Occ=0.000000D+00 E= 3.468883D+00
MO Center= 8.9D-01, -4.7D-02, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.177860 10 C s 261 -9.141194 12 C s
86 5.572860 4 C s 183 -5.563633 8 C s
300 5.550105 14 C s 358 -5.553270 16 C s
224 -3.535474 10 C py 264 -3.542454 12 C pz
185 3.114350 8 C py 89 2.906452 4 C pz
Vector 341 Occ=0.000000D+00 E= 3.469663D+00
MO Center= 9.8D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.813053 2 C s 226 -4.311792 10 C s
265 -4.278412 12 C s 47 4.185695 2 C s
333 2.509473 15 C s 261 -2.476625 12 C s
222 -2.348863 10 C s 87 1.813456 4 C px
184 1.804348 8 C px 223 1.772075 10 C px
Vector 342 Occ=0.000000D+00 E= 3.495540D+00
MO Center= 3.1D-01, 3.6D-03, 9.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.672108 2 C s 226 -4.886127 10 C s
265 -4.888526 12 C s 47 -4.359025 2 C s
333 3.739148 15 C s 129 -3.063723 6 C s
158 -3.059114 7 C s 329 3.011517 15 C s
90 2.792997 4 C s 187 2.795251 8 C s
Vector 343 Occ=0.000000D+00 E= 3.517682D+00
MO Center= 9.3D-01, -2.6D-01, 3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.736421 4 C s 183 -19.746337 8 C s
222 13.490936 10 C s 261 -13.487297 12 C s
125 -11.916345 6 C s 154 11.919718 7 C s
304 -9.259766 14 C s 362 9.257956 16 C s
300 -6.351109 14 C s 358 6.360187 16 C s
Vector 344 Occ=0.000000D+00 E= 3.535968D+00
MO Center= -1.8D-01, 2.4D-02, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.644851 4 C s 183 -6.669852 8 C s
125 -6.083420 6 C s 154 6.092199 7 C s
222 3.471295 10 C s 261 -3.460220 12 C s
88 2.649963 4 C py 127 -2.579707 6 C py
186 2.550212 8 C pz 93 2.366172 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.536613D+00
MO Center= 1.6D+00, -4.8D-01, 6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.619684 4 C s 183 5.547953 8 C s
300 -4.249268 14 C s 358 -4.241328 16 C s
51 -3.288445 2 C s 226 3.281064 10 C s
265 3.294198 12 C s 52 -3.257074 2 C px
185 -3.144186 8 C py 266 -3.119156 12 C px
Vector 346 Occ=0.000000D+00 E= 3.552366D+00
MO Center= 2.9D-01, -3.1D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.993611 15 C s 86 4.431076 4 C s
183 4.443843 8 C s 300 -3.994777 14 C s
358 -3.997496 16 C s 47 -3.508071 2 C s
125 -3.457017 6 C s 154 -3.464833 7 C s
185 -1.983782 8 C py 89 1.891477 4 C pz
Vector 347 Occ=0.000000D+00 E= 3.578175D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.719850 4 C s 183 6.700942 8 C s
329 5.298263 15 C s 300 -3.126656 14 C s
358 -3.126686 16 C s 47 -2.890153 2 C s
82 -2.294284 4 C s 179 -2.290515 8 C s
379 2.087965 17 H s 399 2.088166 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592850D+00
MO Center= 9.8D-01, 1.5D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.650737 4 C s 183 -14.650853 8 C s
222 11.423543 10 C s 261 -11.421236 12 C s
304 -6.300412 14 C s 362 6.299492 16 C s
125 -5.666065 6 C s 154 5.662238 7 C s
129 4.390767 6 C s 158 -4.396540 7 C s
Vector 349 Occ=0.000000D+00 E= 3.601561D+00
MO Center= 1.5D+00, -1.9D-01, 2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.979853 8 C s 86 8.934940 4 C s
222 7.719379 10 C s 261 -7.753054 12 C s
304 -4.953677 14 C s 362 4.962320 16 C s
185 3.827410 8 C py 89 3.652087 4 C pz
225 2.926129 10 C pz 154 2.752418 7 C s
Vector 350 Occ=0.000000D+00 E= 3.602737D+00
MO Center= -4.1D-03, -1.1D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.546385 2 C s 226 -5.027249 10 C s
265 -4.997486 12 C s 158 -4.761782 7 C s
129 -4.735374 6 C s 333 3.069887 15 C s
86 2.569215 4 C s 183 2.419322 8 C s
186 2.314975 8 C pz 90 2.176425 4 C s
Vector 351 Occ=0.000000D+00 E= 3.621517D+00
MO Center= -1.6D-01, 4.3D-02, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.038588 10 C s 261 -3.045173 12 C s
125 -2.559045 6 C s 154 2.565700 7 C s
93 -2.325738 4 C pz 88 -2.262333 4 C py
184 2.249785 8 C px 186 -2.257693 8 C pz
189 -2.214673 8 C py 87 -2.185560 4 C px
Vector 352 Occ=0.000000D+00 E= 3.643498D+00
MO Center= 8.0D-01, -2.1D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.715891 10 C s 261 -4.699712 12 C s
125 4.089254 6 C s 154 -4.107655 7 C s
300 3.574069 14 C s 358 -3.589930 16 C s
155 -2.049578 7 C px 429 -2.036913 22 H s
469 2.036731 26 H s 126 1.965477 6 C px
Vector 353 Occ=0.000000D+00 E= 3.645334D+00
MO Center= 4.1D-01, -6.4D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.037100 2 C s 86 -8.033509 4 C s
183 -8.019399 8 C s 51 -6.368448 2 C s
329 -5.364492 15 C s 300 2.560331 14 C s
358 2.533547 16 C s 330 2.439175 15 C px
89 -2.361891 4 C pz 185 2.371203 8 C py
Vector 354 Occ=0.000000D+00 E= 3.654868D+00
MO Center= 3.5D-01, -3.5D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.734782 4 C s 183 -14.731976 8 C s
125 -9.630420 6 C s 154 9.629970 7 C s
185 5.914057 8 C py 89 5.770137 4 C pz
129 5.332537 6 C s 158 -5.334218 7 C s
222 3.918769 10 C s 261 -3.920621 12 C s
Vector 355 Occ=0.000000D+00 E= 3.663851D+00
MO Center= 4.8D-01, -1.0D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.934906 4 C s 183 9.955624 8 C s
222 -9.045909 10 C s 261 -9.044317 12 C s
47 -7.679927 2 C s 300 4.360425 14 C s
358 4.357874 16 C s 264 -3.486077 12 C pz
51 3.190249 2 C s 224 3.204670 10 C py
Vector 356 Occ=0.000000D+00 E= 3.666141D+00
MO Center= 7.0D-01, 4.0D-02, -1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.893391 2 C s 329 -4.523374 15 C s
300 4.115613 14 C s 358 4.113994 16 C s
330 2.237664 15 C px 129 2.169372 6 C s
158 2.167754 7 C s 22 1.846329 1 Cl s
82 -1.755339 4 C s 179 -1.754832 8 C s
Vector 357 Occ=0.000000D+00 E= 3.680738D+00
MO Center= 1.8D-01, -2.6D-02, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.472465 4 C s 183 -6.485481 8 C s
49 2.193595 2 C py 50 1.925144 2 C pz
88 1.908634 4 C py 186 1.820494 8 C pz
222 -1.485758 10 C s 261 1.482627 12 C s
156 1.436076 7 C py 429 1.424831 22 H s
Vector 358 Occ=0.000000D+00 E= 3.693183D+00
MO Center= 3.1D-01, -1.9D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.306987 10 C s 261 -8.313403 12 C s
304 -3.759980 14 C s 362 3.759719 16 C s
300 3.393727 14 C s 358 -3.392122 16 C s
125 -2.400481 6 C s 154 2.401081 7 C s
361 2.378115 16 C pz 86 2.326959 4 C s
Vector 359 Occ=0.000000D+00 E= 3.696357D+00
MO Center= 1.3D+00, -3.1D-01, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -8.729062 12 C s 222 8.644149 10 C s
183 5.605641 8 C s 86 -5.179878 4 C s
300 4.883840 14 C s 358 -4.812329 16 C s
264 -4.754341 12 C pz 224 -4.663308 10 C py
154 -4.342597 7 C s 125 4.268406 6 C s
Vector 360 Occ=0.000000D+00 E= 3.696880D+00
MO Center= 5.4D-01, -2.2D-01, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.991743 4 C s 183 12.807674 8 C s
47 -10.196223 2 C s 329 -6.739831 15 C s
185 -4.397956 8 C py 226 4.162484 10 C s
265 4.146646 12 C s 89 4.031219 4 C pz
51 -3.906179 2 C s 88 3.819346 4 C py
Vector 361 Occ=0.000000D+00 E= 3.710158D+00
MO Center= 4.0D-01, 7.4D-02, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.646981 2 C s 86 5.880108 4 C s
183 5.880340 8 C s 329 5.188339 15 C s
222 -4.562773 10 C s 261 -4.570268 12 C s
333 4.078522 15 C s 226 -3.125946 10 C s
265 -3.126769 12 C s 330 -2.735357 15 C px
Vector 362 Occ=0.000000D+00 E= 3.722693D+00
MO Center= 1.3D+00, -6.2D-02, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.375126 15 C px 222 3.305816 10 C s
261 3.307291 12 C s 47 -2.562632 2 C s
218 -2.481401 10 C s 257 -2.481578 12 C s
334 2.434259 15 C px 243 2.279513 11 H s
282 2.279684 13 H s 359 -2.214486 16 C px
Vector 363 Occ=0.000000D+00 E= 3.738919D+00
MO Center= 6.3D-01, -1.1D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.593677 4 C s 183 -5.573810 8 C s
125 5.384038 6 C s 154 -5.393438 7 C s
222 3.655376 10 C s 261 -3.663302 12 C s
223 -3.613391 10 C px 262 3.617354 12 C px
419 2.015530 21 H s 459 -2.018505 25 H s
Vector 364 Occ=0.000000D+00 E= 3.752166D+00
MO Center= 1.3D+00, -2.6D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.196442 4 C s 183 15.204617 8 C s
222 -8.675256 10 C s 261 -8.669027 12 C s
329 6.781965 15 C s 125 -6.297156 6 C s
154 -6.289242 7 C s 47 -6.208180 2 C s
185 -5.899324 8 C py 89 5.686591 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.772887D+00
MO Center= 4.2D-01, -3.1D-02, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.508818 4 C s 183 -18.509744 8 C s
222 15.596186 10 C s 261 -15.594875 12 C s
304 -9.468101 14 C s 362 9.470033 16 C s
125 -9.264964 6 C s 154 9.263723 7 C s
185 6.309197 8 C py 89 5.919062 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.781033D+00
MO Center= 7.2D-01, 4.5D-02, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.235020 2 C s 129 -2.562548 6 C s
158 -2.567844 7 C s 47 2.193442 2 C s
65 -2.109947 2 C dyz 268 -2.046197 12 C pz
228 1.975783 10 C py 22 -1.717478 1 Cl s
419 -1.587124 21 H s 68 -1.578516 3 H s
Vector 367 Occ=0.000000D+00 E= 3.796516D+00
MO Center= 4.4D-01, -9.7D-02, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.062257 2 C s 86 4.431273 4 C s
183 4.438143 8 C s 329 4.218437 15 C s
222 -3.433905 10 C s 261 -3.428007 12 C s
300 -2.896151 14 C s 358 -2.896025 16 C s
52 -2.427644 2 C px 89 2.272906 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.810620D+00
MO Center= 8.7D-01, -4.1D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.128855 6 C s 154 -6.126106 7 C s
86 -5.298470 4 C s 183 5.297073 8 C s
155 -3.300854 7 C px 126 3.238696 6 C px
304 2.423320 14 C s 362 -2.423997 16 C s
229 2.248187 10 C pz 267 2.061112 12 C py
Vector 369 Occ=0.000000D+00 E= 3.826019D+00
MO Center= 1.2D+00, -3.0D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.496595 4 C s 183 5.489113 8 C s
329 -4.151471 15 C s 300 2.659252 14 C s
358 2.659098 16 C s 52 2.593544 2 C px
22 2.378848 1 Cl s 330 1.932287 15 C px
218 -1.920785 10 C s 257 -1.919566 12 C s
Vector 370 Occ=0.000000D+00 E= 3.854605D+00
MO Center= 6.5D-02, -4.6D-03, 8.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.869865 2 C s 226 -3.955151 10 C s
265 -3.954850 12 C s 333 3.300798 15 C s
51 2.733546 2 C s 183 -2.490066 8 C s
86 -2.476691 4 C s 50 2.413131 2 C pz
49 -2.118828 2 C py 185 1.919715 8 C py
Vector 371 Occ=0.000000D+00 E= 3.868517D+00
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.232468 4 C s 183 -3.236464 8 C s
222 2.989339 10 C s 261 -2.986196 12 C s
304 -1.784073 14 C s 362 1.784581 16 C s
121 1.660497 6 C s 150 -1.659193 7 C s
389 -1.654032 18 H s 409 1.653854 20 H s
Vector 372 Occ=0.000000D+00 E= 3.875631D+00
MO Center= 6.5D-01, -2.6D-02, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.577506 4 C s 183 -4.571539 8 C s
222 -2.727270 10 C s 261 2.726998 12 C s
300 -2.673908 14 C s 358 2.676714 16 C s
125 -2.424787 6 C s 154 2.423524 7 C s
304 -2.299987 14 C s 362 2.299781 16 C s
Vector 373 Occ=0.000000D+00 E= 3.887303D+00
MO Center= 5.6D-01, -3.6D-02, 6.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.165439 6 C s 154 -3.176129 7 C s
155 -2.342920 7 C px 126 2.323972 6 C px
222 -2.122045 10 C s 261 2.087040 12 C s
379 -1.936418 17 H s 399 1.928823 19 H s
88 1.897049 4 C py 86 1.793600 4 C s
Vector 374 Occ=0.000000D+00 E= 3.890656D+00
MO Center= 2.8D-01, -1.1D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.532312 4 C s 183 10.548255 8 C s
47 -7.081862 2 C s 226 5.779931 10 C s
265 5.773224 12 C s 333 -5.281424 15 C s
222 -4.369717 10 C s 261 -4.381277 12 C s
22 4.086633 1 Cl s 329 -3.735323 15 C s
Vector 375 Occ=0.000000D+00 E= 3.896533D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.628949 2 C s 300 6.061371 14 C s
358 6.057690 16 C s 222 -5.169781 10 C s
261 -5.190767 12 C s 329 -4.175018 15 C s
22 2.145272 1 Cl s 218 2.081791 10 C s
257 2.086235 12 C s 48 2.013871 2 C px
Vector 376 Occ=0.000000D+00 E= 3.906047D+00
MO Center= 4.1D-01, -2.5D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.558011 4 C s 183 -11.562816 8 C s
125 -7.362936 6 C s 154 7.342743 7 C s
222 6.688494 10 C s 261 -6.648660 12 C s
185 4.852089 8 C py 89 4.596171 4 C pz
129 4.318706 6 C s 158 -4.328756 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911669D+00
MO Center= -7.8D-02, 1.8D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.331529 2 C s 226 -7.092932 10 C s
265 -7.115224 12 C s 333 5.115502 15 C s
22 -3.024474 1 Cl s 54 3.018985 2 C pz
53 -2.687980 2 C py 47 -2.322310 2 C s
187 2.299223 8 C s 43 2.279185 2 C s
Vector 378 Occ=0.000000D+00 E= 3.935239D+00
MO Center= 7.0D-01, -2.7D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.640258 6 C s 154 -10.639454 7 C s
86 -7.500249 4 C s 183 7.497645 8 C s
304 5.221948 14 C s 362 -5.223113 16 C s
185 -3.606149 8 C py 89 -3.472867 4 C pz
222 -2.509080 10 C s 261 2.504940 12 C s
Vector 379 Occ=0.000000D+00 E= 3.953441D+00
MO Center= 7.4D-01, -3.1D-01, 3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.123202 2 C s 51 2.587396 2 C s
333 2.577958 15 C s 86 -2.396516 4 C s
183 -2.372936 8 C s 43 -2.109652 2 C s
50 2.020846 2 C pz 226 -1.992678 10 C s
265 -1.987478 12 C s 49 -1.782246 2 C py
Vector 380 Occ=0.000000D+00 E= 3.960223D+00
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.517689 10 C s 261 -10.522370 12 C s
125 5.483968 6 C s 154 -5.477158 7 C s
300 3.616159 14 C s 358 -3.614400 16 C s
86 -3.186488 4 C s 183 3.197985 8 C s
224 -2.983125 10 C py 264 -2.960583 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.975010D+00
MO Center= 3.9D-01, -2.6D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.811386 2 C s 125 -4.788777 6 C s
154 -4.799748 7 C s 329 3.510489 15 C s
300 -2.718653 14 C s 358 -2.717640 16 C s
68 -2.590854 3 H s 86 2.235050 4 C s
183 2.233925 8 C s 185 -2.232239 8 C py
Vector 382 Occ=0.000000D+00 E= 3.987588D+00
MO Center= 6.6D-01, -3.9D-02, 7.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.693329 6 C s 154 5.687207 7 C s
86 5.255170 4 C s 183 -5.233478 8 C s
222 3.405250 10 C s 261 -3.408661 12 C s
129 2.480649 6 C s 158 -2.483388 7 C s
300 2.317487 14 C s 358 -2.319369 16 C s
Vector 383 Occ=0.000000D+00 E= 3.992782D+00
MO Center= 5.2D-01, -1.6D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.872988 4 C s 183 -15.863923 8 C s
222 12.211383 10 C s 261 -12.211109 12 C s
125 -8.518774 6 C s 154 8.515025 7 C s
129 5.148508 6 C s 158 -5.150512 7 C s
82 -4.833428 4 C s 179 4.830320 8 C s
Vector 384 Occ=0.000000D+00 E= 4.008282D+00
MO Center= 7.8D-01, -2.1D-02, 5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.754448 4 C s 183 13.767955 8 C s
47 -8.675578 2 C s 51 6.148439 2 C s
329 5.861568 15 C s 82 -4.428704 4 C s
179 -4.432432 8 C s 185 -3.635934 8 C py
89 3.436564 4 C pz 200 -3.181774 8 C dyy
Vector 385 Occ=0.000000D+00 E= 4.023455D+00
MO Center= 1.1D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.501805 2 C s 261 -2.891069 12 C s
222 -2.874605 10 C s 129 -2.306701 6 C s
158 -2.315365 7 C s 47 -2.195630 2 C s
439 -1.884403 23 H s 90 1.689010 4 C s
187 1.682948 8 C s 300 1.672171 14 C s
Vector 386 Occ=0.000000D+00 E= 4.025137D+00
MO Center= 4.5D-01, -2.0D-01, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.578385 4 C s 183 -14.572867 8 C s
222 8.163853 10 C s 261 -8.165208 12 C s
125 -6.800798 6 C s 154 6.800819 7 C s
185 5.530214 8 C py 89 5.217745 4 C pz
129 5.047325 6 C s 158 -5.044915 7 C s
Vector 387 Occ=0.000000D+00 E= 4.045941D+00
MO Center= 1.2D+00, -2.1D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.097164 4 C s 183 7.071152 8 C s
222 -3.267276 10 C s 261 -3.264195 12 C s
52 -2.476116 2 C px 47 -2.458464 2 C s
68 2.446663 3 H s 22 -2.400651 1 Cl s
226 2.377037 10 C s 265 2.378141 12 C s
Vector 388 Occ=0.000000D+00 E= 4.046711D+00
MO Center= 6.2D-01, -3.5D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.211757 4 C s 183 -13.220915 8 C s
185 6.441795 8 C py 89 6.022375 4 C pz
82 -5.337093 4 C s 179 5.338941 8 C s
125 -4.815028 6 C s 154 4.817053 7 C s
300 -4.605744 14 C s 358 4.610541 16 C s
Vector 389 Occ=0.000000D+00 E= 4.057963D+00
MO Center= 8.8D-01, -3.1D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.095599 4 C s 183 12.099213 8 C s
82 -5.017961 4 C s 179 -5.020326 8 C s
22 -4.486634 1 Cl s 185 -4.368238 8 C py
52 -4.289729 2 C px 89 4.120058 4 C pz
333 3.979139 15 C s 47 -3.622157 2 C s
Vector 390 Occ=0.000000D+00 E= 4.071379D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.936983 4 C s 183 9.928478 8 C s
333 4.082488 15 C s 185 -3.540861 8 C py
47 -3.486105 2 C s 89 3.359983 4 C pz
300 -3.318981 14 C s 358 -3.318133 16 C s
82 -3.220623 4 C s 125 -3.227556 6 C s
Vector 391 Occ=0.000000D+00 E= 4.095639D+00
MO Center= 1.2D+00, -4.4D-01, 5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.485208 4 C s 183 -11.483272 8 C s
222 7.797445 10 C s 261 -7.797213 12 C s
129 4.437862 6 C s 158 -4.436840 7 C s
185 4.375151 8 C py 89 3.988510 4 C pz
88 3.587239 4 C py 90 3.397941 4 C s
Vector 392 Occ=0.000000D+00 E= 4.101226D+00
MO Center= 1.1D+00, -3.2D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.681430 15 C s 51 3.949213 2 C s
22 -3.407893 1 Cl s 86 -3.396121 4 C s
183 -3.405664 8 C s 52 -3.034960 2 C px
439 2.913311 23 H s 226 -2.729377 10 C s
265 -2.727192 12 C s 330 -2.316808 15 C px
Vector 393 Occ=0.000000D+00 E= 4.127141D+00
MO Center= 3.9D-01, -3.8D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.721827 4 C s 183 -14.765253 8 C s
222 7.962085 10 C s 261 -7.961613 12 C s
304 -7.546250 14 C s 362 7.544012 16 C s
125 -7.257783 6 C s 154 7.261907 7 C s
89 5.454051 4 C pz 185 5.480879 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129139D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.094442 4 C s 183 9.055672 8 C s
47 -6.825911 2 C s 329 4.555989 15 C s
300 -3.027928 14 C s 358 -3.029484 16 C s
82 -2.913105 4 C s 179 -2.901933 8 C s
333 2.710797 15 C s 185 -2.610685 8 C py
Vector 395 Occ=0.000000D+00 E= 4.140063D+00
MO Center= 3.9D-01, -3.0D-01, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.295036 4 C s 183 -4.286972 8 C s
222 3.364489 10 C s 261 -3.367865 12 C s
304 -3.226952 14 C s 362 3.227210 16 C s
300 -2.641501 14 C s 358 2.635936 16 C s
130 -2.619719 6 C px 159 2.606390 7 C px
Vector 396 Occ=0.000000D+00 E= 4.147931D+00
MO Center= 7.6D-01, 5.6D-02, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.654765 2 C s 86 -4.663327 4 C s
183 -4.661375 8 C s 329 -4.570301 15 C s
300 3.796884 14 C s 358 3.802373 16 C s
332 1.432940 15 C pz 88 -1.345203 4 C py
129 -1.305639 6 C s 158 -1.301088 7 C s
Vector 397 Occ=0.000000D+00 E= 4.162610D+00
MO Center= 1.4D+00, -1.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.797552 4 C s 183 2.797647 8 C s
107 2.279952 5 H s 204 2.280135 9 H s
82 -1.834139 4 C s 179 -1.834468 8 C s
200 -1.604604 8 C dyy 105 -1.531418 4 C dzz
329 -1.405767 15 C s 68 1.353914 3 H s
Vector 398 Occ=0.000000D+00 E= 4.168031D+00
MO Center= 1.0D+00, -1.2D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.141787 10 C s 261 -8.132993 12 C s
304 -3.253598 14 C s 362 3.255675 16 C s
300 2.964284 14 C s 358 -2.971543 16 C s
183 -2.530540 8 C s 86 2.510513 4 C s
264 -2.278376 12 C pz 224 -2.220076 10 C py
Vector 399 Occ=0.000000D+00 E= 4.173546D+00
MO Center= 1.2D+00, -1.9D-01, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.200512 4 C s 183 -3.194840 8 C s
185 2.411819 8 C py 89 2.368445 4 C pz
129 2.350396 6 C s 158 -2.353301 7 C s
222 2.314948 10 C s 261 -2.314469 12 C s
226 -2.199625 10 C s 265 2.195864 12 C s
Vector 400 Occ=0.000000D+00 E= 4.184563D+00
MO Center= 7.7D-01, -9.6D-02, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.745242 10 C s 261 -12.746774 12 C s
304 -6.338304 14 C s 362 6.338117 16 C s
86 6.149512 4 C s 183 -6.147951 8 C s
224 -4.466706 10 C py 264 -4.484939 12 C pz
218 -3.222480 10 C s 257 3.224522 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198202D+00
MO Center= 9.0D-01, -9.6D-02, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.524295 4 C s 183 -8.560807 8 C s
125 -6.537996 6 C s 154 6.541156 7 C s
185 3.963474 8 C py 89 3.903973 4 C pz
82 -3.542646 4 C s 179 3.555483 8 C s
300 -3.307072 14 C s 358 3.285030 16 C s
Vector 402 Occ=0.000000D+00 E= 4.199658D+00
MO Center= 6.4D-01, -3.1D-01, 3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.684659 2 C s 226 -5.833532 10 C s
265 -5.838826 12 C s 47 4.608401 2 C s
86 -3.889916 4 C s 183 -3.783811 8 C s
52 3.592608 2 C px 329 3.518028 15 C s
48 3.112340 2 C px 22 2.692346 1 Cl s
Vector 403 Occ=0.000000D+00 E= 4.202291D+00
MO Center= 4.1D-01, -1.1D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.856905 16 C s 300 -2.835404 14 C s
329 2.817554 15 C s 222 2.740115 10 C s
261 2.730711 12 C s 126 -2.121165 6 C px
155 -2.120971 7 C px 154 -2.054648 7 C s
125 -2.022865 6 C s 22 -1.924476 1 Cl s
Vector 404 Occ=0.000000D+00 E= 4.228947D+00
MO Center= 3.3D-02, -2.6D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.181099 10 C s 265 4.183300 12 C s
51 -3.767883 2 C s 333 -3.190549 15 C s
47 2.137768 2 C s 329 2.114552 15 C s
222 2.037081 10 C s 261 2.032146 12 C s
107 1.747949 5 H s 204 1.749279 9 H s
Vector 405 Occ=0.000000D+00 E= 4.234538D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -10.718627 8 C s 86 10.664826 4 C s
125 -7.017464 6 C s 154 7.004376 7 C s
222 5.330140 10 C s 261 -5.289246 12 C s
185 5.218685 8 C py 304 -5.199112 14 C s
362 5.202937 16 C s 89 4.966237 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.239351D+00
MO Center= 5.0D-01, -1.1D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.252730 2 C s 86 -6.554216 4 C s
183 -6.485692 8 C s 261 4.571514 12 C s
222 4.534159 10 C s 88 -2.511144 4 C py
186 2.316038 8 C pz 158 2.044140 7 C s
129 2.029227 6 C s 82 1.944883 4 C s
Vector 407 Occ=0.000000D+00 E= 4.276894D+00
MO Center= 9.9D-01, 3.2D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.156784 14 C s 358 5.181768 16 C s
222 -3.704836 10 C s 261 -3.671615 12 C s
301 -3.006809 14 C px 359 -3.006528 16 C px
47 -2.746815 2 C s 329 -2.525482 15 C s
225 -2.367386 10 C pz 263 2.264347 12 C py
Vector 408 Occ=0.000000D+00 E= 4.279370D+00
MO Center= 6.7D-01, -6.9D-01, 8.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.187080 4 C s 183 -7.129000 8 C s
222 -5.313792 10 C s 261 5.306854 12 C s
125 -5.120806 6 C s 154 5.115301 7 C s
82 -2.913950 4 C s 179 2.883761 8 C s
130 2.822155 6 C px 159 -2.826482 7 C px
Vector 409 Occ=0.000000D+00 E= 4.281083D+00
MO Center= 3.9D-01, 4.7D-01, -5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.302260 2 C s 125 -4.288854 6 C s
154 -4.281077 7 C s 51 3.691633 2 C s
300 -3.044529 14 C s 358 -3.044161 16 C s
329 2.823205 15 C s 86 2.788640 4 C s
183 2.783151 8 C s 43 -2.505499 2 C s
Vector 410 Occ=0.000000D+00 E= 4.289813D+00
MO Center= 9.0D-01, -5.8D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.825672 4 C s 183 14.810758 8 C s
329 -13.995416 15 C s 222 -10.530474 10 C s
261 -10.540384 12 C s 47 -9.380629 2 C s
300 8.973676 14 C s 358 8.981328 16 C s
330 4.987475 15 C px 82 -4.898926 4 C s
Vector 411 Occ=0.000000D+00 E= 4.295461D+00
MO Center= 4.2D-02, -1.0D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.277502 4 C s 183 -11.317123 8 C s
300 -6.579513 14 C s 358 6.547784 16 C s
261 6.502898 12 C s 222 -6.469325 10 C s
88 4.530929 4 C py 82 -4.216999 4 C s
179 4.228494 8 C s 186 4.048917 8 C pz
Vector 412 Occ=0.000000D+00 E= 4.319340D+00
MO Center= 6.3D-01, -1.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.822960 6 C s 154 -5.823026 7 C s
300 -4.470117 14 C s 358 4.475333 16 C s
155 -3.010378 7 C px 126 2.912118 6 C px
121 -2.052667 6 C s 150 2.053584 7 C s
127 1.849489 6 C py 139 -1.835778 6 C dxx
Vector 413 Occ=0.000000D+00 E= 4.325463D+00
MO Center= 6.2D-01, -9.8D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.559578 2 C s 329 4.159549 15 C s
300 -2.554009 14 C s 358 -2.542678 16 C s
224 -2.206872 10 C py 264 2.202896 12 C pz
88 -2.005658 4 C py 87 1.929444 4 C px
243 1.937380 11 H s 282 1.910482 13 H s
Vector 414 Occ=0.000000D+00 E= 4.327354D+00
MO Center= 2.3D-01, 4.2D-03, 3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.740042 6 C s 154 -8.747792 7 C s
222 6.410041 10 C s 261 -6.398015 12 C s
86 -3.756211 4 C s 183 3.739235 8 C s
263 -3.255106 12 C py 225 -3.192203 10 C pz
89 -3.042995 4 C pz 185 -2.686055 8 C py
Vector 415 Occ=0.000000D+00 E= 4.355572D+00
MO Center= -2.6D-01, -3.4D-01, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.177945 6 C s 154 -9.173935 7 C s
300 -3.977504 14 C s 358 3.984457 16 C s
127 2.533829 6 C py 157 2.330713 7 C pz
225 1.828125 10 C pz 354 -1.751650 16 C s
87 1.741974 4 C px 296 1.749819 14 C s
Vector 416 Occ=0.000000D+00 E= 4.379710D+00
MO Center= 8.9D-01, -1.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.449173 4 C s 183 -13.436473 8 C s
300 -6.985309 14 C s 358 6.979537 16 C s
125 -6.775548 6 C s 154 6.770108 7 C s
304 -5.565329 14 C s 362 5.565695 16 C s
82 -4.409144 4 C s 179 4.406602 8 C s
Vector 417 Occ=0.000000D+00 E= 4.387458D+00
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.002060 4 C s 183 13.009139 8 C s
222 -10.920623 10 C s 261 -10.921152 12 C s
329 6.906646 15 C s 47 -4.884945 2 C s
333 4.867228 15 C s 218 4.439926 10 C s
257 4.440493 12 C s 264 -3.491219 12 C pz
Vector 418 Occ=0.000000D+00 E= 4.391707D+00
MO Center= 7.5D-01, -3.7D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.451271 10 C s 261 9.457650 12 C s
47 -6.105420 2 C s 264 4.026427 12 C pz
218 -3.934477 10 C s 224 -3.917444 10 C py
257 -3.933919 12 C s 51 -3.327388 2 C s
280 -2.580302 12 C dzz 358 -2.543278 16 C s
Vector 419 Occ=0.000000D+00 E= 4.429808D+00
MO Center= 2.7D-01, 3.6D-02, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.196285 4 C s 183 15.189382 8 C s
47 -9.737211 2 C s 329 7.840966 15 C s
222 -6.825855 10 C s 261 -6.838758 12 C s
125 -4.449817 6 C s 154 -4.450866 7 C s
300 -4.302307 14 C s 358 -4.302919 16 C s
Vector 420 Occ=0.000000D+00 E= 4.438266D+00
MO Center= 1.0D+00, 4.6D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.379422 10 C s 261 -9.388552 12 C s
125 7.054926 6 C s 154 -7.055112 7 C s
86 -6.419541 4 C s 183 6.418173 8 C s
223 4.316374 10 C px 262 -4.203348 12 C px
264 -4.081758 12 C pz 300 4.035262 14 C s
Vector 421 Occ=0.000000D+00 E= 4.457881D+00
MO Center= 1.5D+00, -3.9D-01, 5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.238241 15 C s 300 13.962001 14 C s
358 13.959562 16 C s 222 -7.025819 10 C s
261 -7.056667 12 C s 47 -4.798199 2 C s
330 3.951343 15 C px 360 -3.356473 16 C py
301 -3.299166 14 C px 359 -3.089756 16 C px
Vector 422 Occ=0.000000D+00 E= 4.463165D+00
MO Center= 8.3D-01, -4.9D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.364325 4 C s 183 -13.404868 8 C s
222 9.551535 10 C s 261 -9.489963 12 C s
125 -7.916830 6 C s 154 7.922864 7 C s
304 -5.918039 14 C s 362 5.935960 16 C s
185 4.002987 8 C py 82 -3.843626 4 C s
Vector 423 Occ=0.000000D+00 E= 4.500507D+00
MO Center= 6.8D-02, 5.0D-02, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.911850 10 C s 261 -16.922088 12 C s
125 11.004269 6 C s 154 -10.998962 7 C s
86 9.863899 4 C s 183 -9.862936 8 C s
304 -5.695631 14 C s 362 5.693462 16 C s
262 5.091841 12 C px 223 -4.852226 10 C px
Vector 424 Occ=0.000000D+00 E= 4.519119D+00
MO Center= 6.8D-01, -2.9D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.206386 6 C s 154 -10.221552 7 C s
358 -6.031805 16 C s 300 5.995499 14 C s
86 -5.235819 4 C s 183 5.222101 8 C s
304 3.581449 14 C s 362 -3.572049 16 C s
127 3.150048 6 C py 155 -3.083159 7 C px
Vector 425 Occ=0.000000D+00 E= 4.526608D+00
MO Center= 3.4D-01, 6.9D-02, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.939412 2 C s 125 -4.780470 6 C s
154 -4.797387 7 C s 48 3.663280 2 C px
329 -2.426670 15 C s 333 -2.379921 15 C s
129 -2.349385 6 C s 158 -2.350417 7 C s
43 -2.169323 2 C s 86 2.148466 4 C s
Vector 426 Occ=0.000000D+00 E= 4.534123D+00
MO Center= 2.6D-01, -8.2D-01, 9.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.607260 2 C s 222 6.892170 10 C s
261 6.890662 12 C s 300 -6.922073 14 C s
358 -6.899028 16 C s 86 -4.355736 4 C s
183 -4.373470 8 C s 329 4.361656 15 C s
129 -4.301308 6 C s 158 -4.304794 7 C s
Vector 427 Occ=0.000000D+00 E= 4.565559D+00
MO Center= 4.9D-01, 4.1D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.915834 10 C s 261 -7.911999 12 C s
300 -5.458527 14 C s 358 5.454751 16 C s
125 5.197007 6 C s 154 -5.198011 7 C s
262 4.668367 12 C px 223 -4.581098 10 C px
185 -3.287566 8 C py 89 -3.059249 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610097D+00
MO Center= 4.3D-01, -1.3D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.887341 6 C s 154 -7.887801 7 C s
86 -4.170982 4 C s 183 4.167248 8 C s
107 3.551833 5 H s 204 -3.552823 9 H s
127 2.508855 6 C py 157 2.494734 7 C pz
104 -2.393934 4 C dyz 304 2.390339 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634674D+00
MO Center= 7.8D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.408447 4 C s 183 -6.411757 8 C s
51 -6.219236 2 C s 6 5.854818 1 Cl s
300 -4.671320 14 C s 358 -4.670835 16 C s
222 4.007741 10 C s 261 4.007597 12 C s
329 3.499378 15 C s 82 3.308692 4 C s
Vector 430 Occ=0.000000D+00 E= 4.699734D+00
MO Center= 6.8D-01, -2.2D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.339433 10 C s 261 -9.335701 12 C s
125 -7.925820 6 C s 154 7.924826 7 C s
86 5.342069 4 C s 183 -5.347314 8 C s
300 -5.020950 14 C s 358 5.017805 16 C s
264 -4.551318 12 C pz 224 -4.430015 10 C py
Vector 431 Occ=0.000000D+00 E= 4.714001D+00
MO Center= -9.6D-02, -1.6D-02, 1.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.224485 1 Cl s 51 -8.108250 2 C s
47 6.228621 2 C s 22 -3.750585 1 Cl s
129 3.753459 6 C s 158 3.753577 7 C s
329 -3.659380 15 C s 333 3.493346 15 C s
5 3.453419 1 Cl s 32 -3.307419 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754460D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.145156 5 H s 204 -5.129515 9 H s
104 -3.683866 4 C dyz 200 3.112947 8 C dyy
201 3.018309 8 C dyz 105 -2.748297 4 C dzz
300 2.638966 14 C s 358 -2.608477 16 C s
125 2.282346 6 C s 154 -2.278419 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756853D+00
MO Center= -6.6D-01, 3.9D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.498168 1 Cl s 86 5.363014 4 C s
183 5.353011 8 C s 226 4.827499 10 C s
265 4.826430 12 C s 300 4.701690 14 C s
358 4.720014 16 C s 51 -4.666863 2 C s
5 4.389791 1 Cl s 22 -3.854693 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.849025D+00
MO Center= 1.1D-01, -3.5D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.258634 4 C s 183 9.258037 8 C s
222 -4.391732 10 C s 261 -4.390296 12 C s
82 -3.617076 4 C s 179 -3.616891 8 C s
185 -3.439372 8 C py 89 3.288558 4 C pz
129 -2.450050 6 C s 158 -2.450660 7 C s
Vector 435 Occ=0.000000D+00 E= 4.944481D+00
MO Center= 9.4D-01, -5.0D-03, 4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.061536 10 C s 261 -5.058316 12 C s
129 4.148964 6 C s 158 -4.145392 7 C s
90 4.029728 4 C s 187 -4.031451 8 C s
125 -3.958310 6 C s 154 3.956456 7 C s
226 -3.334244 10 C s 265 3.331445 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960264D+00
MO Center= -1.3D-01, 9.1D-02, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.036149 6 C s 158 4.040119 7 C s
226 -2.923049 10 C s 265 -2.926137 12 C s
333 2.438949 15 C s 125 -2.372607 6 C s
154 -2.378053 7 C s 51 -2.308589 2 C s
90 -2.197227 4 C s 187 -2.193687 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035731D+00
MO Center= 5.8D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.459623 10 C s 261 5.458887 12 C s
51 4.446673 2 C s 218 -3.051146 10 C s
257 -3.050991 12 C s 226 -2.611823 10 C s
265 -2.610488 12 C s 52 2.474663 2 C px
280 -2.122571 12 C dzz 264 2.080167 12 C pz
Vector 438 Occ=0.000000D+00 E= 5.071909D+00
MO Center= 2.4D-01, -2.2D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.970430 6 C s 154 -2.970295 7 C s
222 2.501869 10 C s 261 -2.502422 12 C s
227 -2.047824 10 C px 266 2.044786 12 C px
121 -1.356398 6 C s 150 1.356489 7 C s
173 1.227567 7 C dzz 142 -1.220917 6 C dyy
Vector 439 Occ=0.000000D+00 E= 5.128669D+00
MO Center= 1.5D+00, -6.1D-01, 7.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.510631 4 C s 183 5.511607 8 C s
47 -3.578272 2 C s 300 -3.198306 14 C s
358 -3.199529 16 C s 51 3.072424 2 C s
333 2.347483 15 C s 226 -2.279739 10 C s
265 -2.278782 12 C s 82 -1.995457 4 C s
Vector 440 Occ=0.000000D+00 E= 5.145281D+00
MO Center= 1.4D+00, -7.2D-01, 8.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.684962 15 C s 300 -4.501075 14 C s
358 -4.502399 16 C s 47 4.228476 2 C s
325 -2.183174 15 C s 333 -2.031606 15 C s
222 1.796487 10 C s 261 1.799223 12 C s
296 1.662941 14 C s 354 1.663511 16 C s
Vector 441 Occ=0.000000D+00 E= 5.169221D+00
MO Center= -2.6D-01, 4.6D-01, -5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.856867 4 C s 183 7.855708 8 C s
47 -5.095711 2 C s 222 -4.780574 10 C s
261 -4.781284 12 C s 82 -2.621714 4 C s
179 -2.621556 8 C s 218 1.947765 10 C s
257 1.947774 12 C s 200 -1.700357 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.213118D+00
MO Center= 1.1D+00, -2.6D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.890286 15 C s 222 4.478837 10 C s
261 4.480993 12 C s 300 -4.410648 14 C s
358 -4.406608 16 C s 226 -2.841839 10 C s
265 -2.842330 12 C s 51 2.653780 2 C s
218 -1.847057 10 C s 257 -1.847589 12 C s
Vector 443 Occ=0.000000D+00 E= 5.230177D+00
MO Center= 8.7D-01, 3.4D-02, -1.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.813614 10 C s 261 -7.808781 12 C s
125 5.850889 6 C s 154 -5.851778 7 C s
218 -2.538433 10 C s 257 2.536369 12 C s
300 2.391538 14 C s 358 -2.398657 16 C s
275 2.050714 12 C dxx 236 -2.026475 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.240238D+00
MO Center= 2.2D+00, -6.0D-02, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.967921 6 C s 154 -2.967342 7 C s
86 -2.285533 4 C s 183 2.287848 8 C s
300 2.161751 14 C s 358 -2.165945 16 C s
264 1.478817 12 C pz 224 1.373394 10 C py
222 -1.205196 10 C s 261 1.204671 12 C s
Vector 445 Occ=0.000000D+00 E= 5.265609D+00
MO Center= 2.0D+00, -8.7D-01, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.181927 15 C s 300 -4.342342 14 C s
358 -4.341797 16 C s 330 -2.258987 15 C px
325 -1.829228 15 C s 439 1.642555 23 H s
334 1.621242 15 C px 301 1.421960 14 C px
359 1.395544 16 C px 449 -1.349346 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301904D+00
MO Center= -6.9D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.898650 6 C s 154 4.898640 7 C s
86 4.526279 4 C s 183 -4.527035 8 C s
155 2.709437 7 C px 126 -2.675601 6 C px
300 -2.395787 14 C s 358 2.389443 16 C s
379 1.921221 17 H s 399 -1.920973 19 H s
Vector 447 Occ=0.000000D+00 E= 5.405599D+00
MO Center= -5.1D-02, 4.2D-03, -6.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.774968 4 C s 183 -9.775267 8 C s
125 -6.982320 6 C s 154 6.982466 7 C s
222 6.671967 10 C s 261 -6.671699 12 C s
304 -4.777564 14 C s 362 4.777824 16 C s
82 -4.363096 4 C s 179 4.363204 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914565D+00
MO Center= 8.4D-01, -1.5D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.809718 4 C s 183 -6.808138 8 C s
47 6.322309 2 C s 300 3.432337 14 C s
358 3.429974 16 C s 125 3.068286 6 C s
154 3.068439 7 C s 296 2.666602 14 C s
354 2.665543 16 C s 329 2.451509 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917338D+00
MO Center= -5.1D-01, 5.2D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.565247 2 C s 51 -5.734903 2 C s
43 4.759437 2 C s 66 -3.044994 2 C dzz
64 -3.027744 2 C dyy 61 -3.009954 2 C dxx
300 -2.999208 14 C s 58 -2.907852 2 C dyy
60 -2.909704 2 C dzz 358 -2.913766 16 C s
Vector 450 Occ=0.000000D+00 E= 8.918183D+00
MO Center= 8.7D-01, -4.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.089354 6 C s 154 -7.099610 7 C s
358 -6.460612 16 C s 300 6.416720 14 C s
222 3.541228 10 C s 261 -3.509964 12 C s
354 -2.615713 16 C s 296 2.598400 14 C s
121 2.028237 6 C s 150 -2.035498 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936516D+00
MO Center= 2.3D+00, -6.5D-01, 8.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.891241 15 C s 300 -5.082821 14 C s
358 -5.078684 16 C s 325 4.083321 15 C s
51 -3.210996 2 C s 343 -3.158110 15 C dxx
346 -2.817390 15 C dyy 348 -2.825220 15 C dzz
337 -2.689788 15 C dxx 340 -2.660570 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956039D+00
MO Center= 1.1D+00, -2.3D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.729109 10 C s 261 -7.717825 12 C s
125 4.514477 6 C s 154 -4.506115 7 C s
300 -4.423672 14 C s 358 4.415146 16 C s
183 -3.128983 8 C s 86 3.107614 4 C s
296 -2.631190 14 C s 354 2.627714 16 C s
Vector 453 Occ=0.000000D+00 E= 8.959439D+00
MO Center= 3.3D-01, -1.5D-02, 3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.119547 4 C s 183 9.112697 8 C s
222 -4.637527 10 C s 261 -4.653663 12 C s
125 -3.702692 6 C s 154 -3.710958 7 C s
51 -3.455084 2 C s 300 3.446968 14 C s
358 3.458545 16 C s 200 -2.342041 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005415D+00
MO Center= 5.3D-01, 1.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.962320 10 C s 261 -10.962525 12 C s
300 4.174815 14 C s 358 -4.176669 16 C s
86 -3.791778 4 C s 183 3.793095 8 C s
241 -2.516779 10 C dzz 278 2.486997 12 C dyy
280 2.432600 12 C dzz 239 -2.405919 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014907D+00
MO Center= -1.2D-01, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.066088 6 C s 154 5.064227 7 C s
86 4.005756 4 C s 183 4.008033 8 C s
329 -3.703175 15 C s 51 -3.196034 2 C s
121 3.156138 6 C s 150 3.155947 7 C s
222 -3.073830 10 C s 261 -3.073310 12 C s
Vector 456 Occ=0.000000D+00 E= 9.045545D+00
MO Center= -2.2D-01, 7.4D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.860476 4 C s 183 -14.860467 8 C s
222 9.113228 10 C s 261 -9.112819 12 C s
125 -7.978395 6 C s 154 7.978490 7 C s
304 -6.609188 14 C s 362 6.610096 16 C s
105 -3.086149 4 C dzz 200 3.098852 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100627D+00
MO Center= 8.8D-01, 1.4D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.728109 10 C s 261 6.726697 12 C s
226 -5.091895 10 C s 265 -5.091486 12 C s
86 4.417151 4 C s 183 4.416569 8 C s
329 3.437898 15 C s 333 3.413589 15 C s
280 -2.322732 12 C dzz 239 -2.289297 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446659D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284697 1 Cl s 51 -4.943902 2 C s
5 4.725472 1 Cl s 3 -3.144960 1 Cl s
26 -2.690966 1 Cl dxx 29 -2.687777 1 Cl dyy
31 -2.687276 1 Cl dzz 226 2.508276 10 C s
265 2.508237 12 C s 35 -2.334156 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623092D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.142106 4 C s 183 -4.143161 8 C s
11 2.608426 1 Cl py 8 2.591150 1 Cl py
12 2.286330 1 Cl pz 9 2.271188 1 Cl pz
222 2.086118 10 C s 261 -2.085641 12 C s
14 -1.879441 1 Cl py 185 1.770546 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642294D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.876892 2 C s 9 -2.541160 1 Cl pz
12 -2.553806 1 Cl pz 8 2.253861 1 Cl py
11 2.265050 1 Cl py 15 1.864767 1 Cl pz
14 -1.654374 1 Cl py 43 -1.525515 2 C s
226 -1.165305 10 C s 265 -1.165500 12 C s
Vector 461 Occ=0.000000D+00 E= 2.785037D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.836405 2 C s 7 -3.562545 1 Cl px
10 -3.535120 1 Cl px 13 2.879433 1 Cl px
51 -2.782286 2 C s 22 2.720324 1 Cl s
86 -2.383231 4 C s 183 -2.381979 8 C s
16 -2.359173 1 Cl px 6 -2.020173 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.555546D+01
MO Center= 2.0D+00, -3.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.767744 14 C s 358 5.767193 16 C s
329 4.293807 15 C s 226 -3.653367 10 C s
265 -3.653435 12 C s 129 3.375135 6 C s
158 3.374938 7 C s 47 3.332028 2 C s
296 3.263893 14 C s 354 3.263380 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582195D+01
MO Center= 1.7D+00, -5.8D-01, 7.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.197865 15 C s 300 -4.390369 14 C s
358 -4.391076 16 C s 321 -3.597937 15 C s
325 3.392920 15 C s 333 -3.345542 15 C s
343 -2.971912 15 C dxx 346 -2.896222 15 C dyy
348 -2.884935 15 C dzz 125 -2.488629 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592367D+01
MO Center= 1.5D+00, -2.3D-01, 3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.742374 14 C s 358 -7.741575 16 C s
125 3.452793 6 C s 154 -3.457200 7 C s
222 -2.869993 10 C s 261 2.873912 12 C s
296 2.765958 14 C s 354 -2.765676 16 C s
292 -2.728130 14 C s 350 2.727745 16 C s
Vector 465 Occ=0.000000D+00 E= 3.602833D+01
MO Center= -7.4D-01, -2.3D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.854170 2 C s 125 5.810059 6 C s
154 5.808168 7 C s 47 -5.204215 2 C s
86 -3.683308 4 C s 183 -3.683144 8 C s
22 -3.059842 1 Cl s 43 -2.994817 2 C s
121 2.680089 6 C s 150 2.679938 7 C s
Vector 466 Occ=0.000000D+00 E= 3.613026D+01
MO Center= 2.7D-01, -4.4D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.552084 6 C s 154 -5.548954 7 C s
222 -5.317755 10 C s 261 5.319735 12 C s
300 -5.058123 14 C s 358 5.060142 16 C s
121 2.753641 6 C s 150 -2.752308 7 C s
86 2.526756 4 C s 183 -2.526896 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625608D+01
MO Center= -4.7D-01, 5.7D-02, -8.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.784207 2 C s 47 8.471752 2 C s
125 5.439030 6 C s 154 5.436470 7 C s
43 4.236588 2 C s 86 -3.625132 4 C s
183 -3.623915 8 C s 39 -3.362940 2 C s
226 2.968784 10 C s 265 2.969453 12 C s
Vector 468 Occ=0.000000D+00 E= 3.644000D+01
MO Center= 4.6D-01, 2.1D-02, -2.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.033900 6 C s 154 -6.032224 7 C s
222 6.044762 10 C s 261 -6.031214 12 C s
86 -3.805727 4 C s 183 3.813476 8 C s
218 3.037150 10 C s 257 -3.030467 12 C s
214 -2.583999 10 C s 253 2.578442 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652087D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.648916 10 C s 261 6.661026 12 C s
226 -3.970360 10 C s 265 -3.973110 12 C s
218 3.546874 10 C s 257 3.552617 12 C s
329 3.197620 15 C s 214 -2.835858 10 C s
253 -2.840901 12 C s 333 2.520277 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661671D+01
MO Center= 1.3D-01, 1.5D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.548228 4 C s 183 -5.548592 8 C s
47 5.048478 2 C s 51 3.072358 2 C s
82 -2.995681 4 C s 179 -2.996660 8 C s
78 2.491037 4 C s 175 2.491590 8 C s
222 2.343129 10 C s 261 2.340242 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684995D+01
MO Center= 4.6D-02, 1.7D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.237545 4 C s 179 -4.236620 8 C s
222 3.277989 10 C s 261 -3.278417 12 C s
189 -2.852022 8 C py 78 -2.776042 4 C s
93 -2.782309 4 C pz 175 2.775288 8 C s
86 2.761449 4 C s 183 -2.759798 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214448D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979466 1 Cl s 3 -1.768068 1 Cl s
1 -1.555373 1 Cl s 6 1.408409 1 Cl s
51 -1.136418 2 C s 5 1.056068 1 Cl s
4 0.764890 1 Cl s 26 -0.635669 1 Cl dxx
29 -0.635179 1 Cl dyy 31 -0.635081 1 Cl dzz
center of mass
--------------
x = -0.16471813 y = 0.04149848 z = -0.05424087
moments of inertia (a.u.)
------------------
989.608059959249 319.688817136816 -432.689882369391
319.688817136816 2561.336564708765 40.583304971991
-432.689882369391 40.583304971991 2520.201301572497
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.973795 0.378745 0.378745 0.216305
1 0 1 0 -0.056844 0.274234 0.274234 -0.605311
1 0 0 1 0.106396 -0.302323 -0.302323 0.711041
2 2 0 0 -59.943714 -582.495209 -582.495209 1105.046703
2 1 1 0 1.395331 82.841048 82.841048 -164.286765
2 1 0 1 -1.787033 -112.189487 -112.189487 222.591941
2 0 2 0 -55.303902 -173.192077 -173.192077 291.080251
2 0 1 1 -0.006926 10.008591 10.008591 -20.024107
2 0 0 2 -55.430545 -183.720987 -183.720987 312.011429
Line search:
step= 1.00 grad=-1.2D-05 hess= 1.9D-06 energy= -849.813697 mode=downhill
new step= 3.28 predicted energy= -849.813707
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80582414 0.61518860 -0.82142204
2 C 6.0000 -1.00737596 0.67719131 -0.81539174
3 H 1.0000 -0.74570549 1.37943166 -1.60521817
4 C 6.0000 -0.31833313 -0.68147633 -0.95082569
5 H 1.0000 -0.57160905 -1.24309786 -1.84875271
6 C 6.0000 -0.71133733 -1.37251934 0.35918852
7 C 6.0000 -0.75500251 -0.20744271 1.38053585
8 C 6.0000 -0.38185419 1.01702429 0.53825281
9 H 1.0000 -0.69172025 1.96882144 0.96716674
10 C 6.0000 1.10211521 0.97584357 0.12244783
11 H 1.0000 1.34363589 1.92437816 -0.36111496
12 C 6.0000 1.14614094 -0.20144181 -0.90965667
13 H 1.0000 1.40941518 0.16456997 -1.90395863
14 C 6.0000 2.22183205 -1.17353252 -0.41061947
15 C 6.0000 2.44780680 -0.84462027 1.06791359
16 C 6.0000 2.15346654 0.65320252 1.19098561
17 H 1.0000 -0.00709046 -2.15808073 0.63362316
18 H 1.0000 -1.69070719 -1.83943881 0.25988163
19 H 1.0000 -0.07495906 -0.34745004 2.22100229
20 H 1.0000 -1.75625521 -0.08974527 1.79364239
21 H 1.0000 3.14438297 -0.99955040 -0.97014913
22 H 1.0000 1.95269834 -2.21955383 -0.57259391
23 H 1.0000 3.45923041 -1.09274427 1.39409967
24 H 1.0000 1.76647290 -1.42097782 1.69625409
25 H 1.0000 3.06119365 1.22393434 0.97940196
26 H 1.0000 1.83441982 0.93803442 2.19592459
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 768.1836370455
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2251468122 -0.5667112458 0.6652178914
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08513E-06
Largest S eigenvalue : 8.30624E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.09D-06 1.59D-06 4.04D-06 4.87D-06 8.31D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 14206.3
Time prior to 1st pass: 14206.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8136924595 -1.62D+03 6.47D-05 8.78D-05 14373.4
d= 0,ls=0.0,diis 2 -849.8137057224 -1.33D-05 7.80D-06 1.76D-06 14553.8
d= 0,ls=0.0,diis 3 -849.8137057910 -6.86D-08 3.83D-06 1.75D-06 14720.9
Total DFT energy = -849.813705790976
One electron energy = -2686.888725490521
Coulomb energy = 1156.601451586883
Exchange-Corr. energy = -87.710068932822
Nuclear repulsion energy = 768.183637045484
Numeric. integr. density = 91.999908977324
Total iterative time = 514.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028076D+01
MO Center= -1.0D+00, 6.8D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454931 2 C s
51 -0.051455 2 C s 47 0.049116 2 C s
43 0.029062 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023314D+01
MO Center= -3.5D-01, 1.3D-01, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.409278 4 C s 174 -0.389418 8 C s
78 0.329225 4 C s 175 -0.313246 8 C s
261 0.046183 12 C s 222 -0.044884 10 C s
125 0.040278 6 C s 154 -0.039856 7 C s
86 -0.036908 4 C s 82 0.036701 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023313D+01
MO Center= -3.5D-01, 2.1D-01, -1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.409252 8 C s 77 0.389390 4 C s
175 0.329267 8 C s 78 0.313291 4 C s
179 0.034234 8 C s 82 0.032450 4 C s
51 -0.031326 2 C s 222 0.027511 10 C s
261 0.025248 12 C s
Vector 5 Occ=2.000000D+00 E=-1.022975D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.400778 10 C s 252 0.398083 12 C s
214 0.322421 10 C s 253 0.320253 12 C s
218 0.026560 10 C s 257 0.026372 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022954D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.400813 12 C s 213 0.398118 10 C s
253 -0.322472 12 C s 214 0.320303 10 C s
86 -0.053040 4 C s 183 0.052980 8 C s
257 -0.027451 12 C s 218 0.027273 10 C s
Vector 7 Occ=2.000000D+00 E=-1.022001D+01
MO Center= 2.2D+00, -1.5D-01, 5.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.422240 16 C s 291 0.367711 14 C s
350 0.339950 16 C s 292 0.296064 14 C s
320 0.076584 15 C s 321 0.061685 15 C s
358 0.039622 16 C s 300 0.033752 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022000D+01
MO Center= 2.2D+00, -3.8D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.425691 14 C s 349 -0.371678 16 C s
292 0.342611 14 C s 350 -0.299124 16 C s
300 0.045425 14 C s 358 -0.040410 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021871D+01
MO Center= 2.4D+00, -8.3D-01, 1.1D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.559944 15 C s 321 0.450728 15 C s
329 0.056864 15 C s 291 -0.054360 14 C s
349 -0.054298 16 C s 292 -0.043749 14 C s
350 -0.043699 16 C s 51 -0.028789 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021771D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399327 6 C s 145 0.399933 7 C s
117 0.321351 6 C s 146 0.321838 7 C s
125 0.046445 6 C s 154 0.046475 7 C s
86 -0.026980 4 C s 183 -0.026943 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021749D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399968 6 C s 145 -0.399362 7 C s
117 0.321852 6 C s 146 -0.321365 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518429D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028700 1 Cl s 51 -0.025301 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254786D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230376 1 Cl px 10 0.330360 1 Cl px
13 0.054224 1 Cl px 8 0.033396 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245821D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925546 1 Cl py 9 0.811639 1 Cl pz
11 0.248447 1 Cl py 12 0.217871 1 Cl pz
14 0.039943 1 Cl py 15 0.035027 1 Cl pz
7 -0.034636 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245747D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926081 1 Cl pz 8 -0.811691 1 Cl py
12 0.248589 1 Cl pz 11 -0.217883 1 Cl py
15 0.039965 1 Cl pz 14 -0.035028 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.334700D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.233681 2 C s 5 0.196032 1 Cl s
82 0.182295 4 C s 179 0.182305 8 C s
218 0.147338 10 C s 257 0.147340 12 C s
121 0.114106 6 C s 150 0.114112 7 C s
4 -0.109652 1 Cl s 22 0.083602 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624443D-01
MO Center= -1.3D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429559 1 Cl s 4 -0.239220 1 Cl s
43 0.161798 2 C s 325 -0.160012 15 C s
6 0.157769 1 Cl s 296 -0.155654 14 C s
354 -0.155650 16 C s 22 0.141280 1 Cl s
218 -0.132758 10 C s 257 -0.132761 12 C s
Vector 18 Occ=2.000000D+00 E=-8.207644D-01
MO Center= -3.5D-01, -3.1D-02, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436259 1 Cl s 4 -0.240900 1 Cl s
325 0.169638 15 C s 6 0.158972 1 Cl s
296 0.148275 14 C s 354 0.148266 16 C s
121 -0.142263 6 C s 150 -0.142273 7 C s
3 -0.131260 1 Cl s 22 0.115145 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.742706D-01
MO Center= 5.8D-01, 2.8D-02, -6.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200560 4 C s 179 -0.200542 8 C s
218 -0.173069 10 C s 257 0.173100 12 C s
296 0.163026 14 C s 354 -0.163045 16 C s
121 0.113448 6 C s 150 -0.113489 7 C s
86 0.100042 4 C s 183 -0.100042 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621411D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231061 6 C s 150 0.231038 7 C s
325 0.165593 15 C s 218 -0.152488 10 C s
257 -0.152445 12 C s 43 -0.111291 2 C s
117 -0.085694 6 C s 146 -0.085686 7 C s
5 0.082841 1 Cl s 296 0.070241 14 C s
Vector 21 Occ=2.000000D+00 E=-7.074283D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246407 14 C s 354 -0.246406 16 C s
82 -0.150788 4 C s 179 0.150751 8 C s
86 -0.139567 4 C s 183 0.139553 8 C s
121 -0.138511 6 C s 150 0.138545 7 C s
292 -0.089247 14 C s 350 0.089246 16 C s
Vector 22 Occ=2.000000D+00 E=-6.916397D-01
MO Center= 3.3D-01, 4.0D-02, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270586 2 C s 5 0.256077 1 Cl s
51 0.247401 2 C s 325 -0.230881 15 C s
218 0.165353 10 C s 257 0.165323 12 C s
226 -0.143979 10 C s 265 -0.143953 12 C s
4 -0.140803 1 Cl s 6 0.111918 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.119094D-01
MO Center= 8.0D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225545 6 C s 150 -0.225539 7 C s
218 0.158792 10 C s 257 -0.158792 12 C s
296 0.099812 14 C s 354 -0.099858 16 C s
125 0.086105 6 C s 154 -0.086100 7 C s
117 -0.078584 6 C s 146 0.078581 7 C s
Vector 24 Occ=2.000000D+00 E=-5.923140D-01
MO Center= 1.4D+00, -2.2D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238418 15 C s 296 -0.195624 14 C s
354 -0.195613 16 C s 43 -0.174165 2 C s
5 0.142290 1 Cl s 51 0.108229 2 C s
449 0.096683 24 H s 6 0.087166 1 Cl s
16 -0.086427 1 Cl px 4 -0.080837 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748927D-01
MO Center= -2.7D-01, 1.7D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.217170 2 C s 82 -0.188299 4 C s
179 -0.188301 8 C s 5 -0.114798 1 Cl s
68 0.101963 3 H s 86 -0.099689 4 C s
183 -0.099676 8 C s 333 -0.098687 15 C s
124 0.085756 6 C pz 67 0.083591 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375524D-01
MO Center= 3.2D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121521 8 C py 107 -0.115948 5 H s
204 -0.115839 9 H s 85 0.113156 4 C pz
220 -0.100229 10 C py 260 0.100647 12 C pz
153 -0.092354 7 C pz 123 0.091526 6 C py
46 0.085985 2 C pz 68 -0.085808 3 H s
Vector 27 Occ=2.000000D+00 E=-5.335922D-01
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182192 10 C s 257 -0.182201 12 C s
86 0.142705 4 C s 183 -0.142680 8 C s
222 0.140845 10 C s 261 -0.140802 12 C s
82 0.113933 4 C s 179 -0.113994 8 C s
121 -0.105632 6 C s 150 0.105611 7 C s
Vector 28 Occ=2.000000D+00 E=-5.176891D-01
MO Center= 7.0D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.136909 2 C s 326 -0.099130 15 C px
68 0.095707 3 H s 122 0.093161 6 C px
151 0.092926 7 C px 226 -0.082515 10 C s
265 -0.082484 12 C s 439 -0.081298 23 H s
333 0.080259 15 C s 355 -0.076971 16 C px
Vector 29 Occ=2.000000D+00 E=-4.926561D-01
MO Center= 9.2D-01, -6.7D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.129915 1 Cl px 22 0.119692 1 Cl s
52 0.116256 2 C px 129 0.113555 6 C s
158 0.113573 7 C s 298 0.103685 14 C py
6 -0.098558 1 Cl s 357 -0.097529 16 C pz
44 -0.091503 2 C px 5 -0.086259 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.565822D-01
MO Center= 1.0D+00, -2.9D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.135738 24 H s 51 -0.131169 2 C s
16 0.126450 1 Cl px 326 -0.105069 15 C px
328 0.099219 15 C pz 22 0.097981 1 Cl s
355 -0.092426 16 C px 448 0.092305 24 H s
327 -0.090922 15 C py 297 -0.088142 14 C px
Vector 31 Occ=2.000000D+00 E=-4.480535D-01
MO Center= 1.0D+00, -6.9D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.117073 10 C s 261 -0.117093 12 C s
419 0.109593 21 H s 459 -0.109605 25 H s
297 0.099269 14 C px 355 -0.099468 16 C px
86 0.098429 4 C s 183 -0.098415 8 C s
180 0.092839 8 C px 83 -0.092322 4 C px
Vector 32 Occ=2.000000D+00 E=-4.346013D-01
MO Center= -6.2D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.213557 1 Cl px 51 -0.152889 2 C s
151 0.146710 7 C px 122 0.145666 6 C px
44 -0.138785 2 C px 7 -0.136461 1 Cl px
22 0.137065 1 Cl s 6 -0.112403 1 Cl s
155 0.108867 7 C px 389 -0.108523 18 H s
Vector 33 Occ=2.000000D+00 E=-3.948729D-01
MO Center= 5.5D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183247 1 Cl px 326 0.163454 15 C px
52 0.144056 2 C px 439 0.141741 23 H s
22 0.138852 1 Cl s 330 0.127984 15 C px
7 -0.117118 1 Cl px 322 0.112144 15 C px
44 -0.108051 2 C px 438 0.102432 23 H s
Vector 34 Occ=2.000000D+00 E=-3.879627D-01
MO Center= 5.2D-01, -1.0D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.131408 10 C s 261 -0.131419 12 C s
182 0.122439 8 C pz 125 -0.119913 6 C s
154 0.119868 7 C s 86 0.115668 4 C s
183 -0.115731 8 C s 84 0.114190 4 C py
357 -0.106005 16 C pz 300 0.098247 14 C s
Vector 35 Occ=2.000000D+00 E=-3.871323D-01
MO Center= -7.3D-01, -4.7D-02, 2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174720 7 C pz 123 0.173565 6 C py
16 -0.151683 1 Cl px 127 0.136150 6 C py
157 -0.135732 7 C pz 50 -0.127788 2 C pz
46 -0.121135 2 C pz 149 -0.115381 7 C pz
49 0.114367 2 C py 119 0.114627 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784184D-01
MO Center= -3.6D-01, 1.6D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.281733 4 C s 183 -0.281727 8 C s
185 0.200453 8 C py 89 0.185616 4 C pz
181 0.159263 8 C py 85 0.145297 4 C pz
222 0.134501 10 C s 261 -0.134521 12 C s
304 -0.134172 14 C s 362 0.134187 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683969D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156577 16 C px 297 0.155060 14 C px
86 0.123011 4 C s 183 -0.123013 8 C s
222 0.117354 10 C s 261 -0.117298 12 C s
122 0.104192 6 C px 151 -0.104274 7 C px
351 -0.104128 16 C px 125 -0.103302 6 C s
Vector 38 Occ=2.000000D+00 E=-3.601518D-01
MO Center= -2.4D-01, -2.8D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.200169 7 C py 124 0.188282 6 C pz
16 0.129841 1 Cl px 148 -0.128979 7 C py
120 0.120941 6 C pz 156 -0.119429 7 C py
128 0.110051 6 C pz 123 0.098354 6 C py
85 -0.097310 4 C pz 181 0.093673 8 C py
Vector 39 Occ=2.000000D+00 E=-3.538544D-01
MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.185825 16 C py 327 -0.176558 15 C py
299 0.172629 14 C pz 328 -0.154738 15 C pz
360 0.127370 16 C py 352 0.121840 16 C py
86 -0.119557 4 C s 183 0.119559 8 C s
303 0.115030 14 C pz 298 0.114325 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433326D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147494 10 C pz 259 -0.141471 12 C py
299 -0.131183 14 C pz 328 0.122972 15 C pz
356 0.115386 16 C py 357 -0.112662 16 C pz
225 0.111043 10 C pz 263 -0.105762 12 C py
327 -0.105955 15 C py 16 -0.098321 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.400597D-01
MO Center= -3.7D-01, -2.7D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.172869 1 Cl py 18 0.151606 1 Cl pz
379 -0.136458 17 H s 399 0.136510 19 H s
86 0.134373 4 C s 183 -0.134343 8 C s
122 -0.108144 6 C px 151 0.107990 7 C px
20 0.106347 1 Cl py 8 -0.105137 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289974D-01
MO Center= 1.4D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154428 24 H s 51 0.150968 2 C s
419 -0.131007 21 H s 459 -0.131022 25 H s
326 0.121366 15 C px 297 -0.109584 14 C px
16 -0.108471 1 Cl px 355 -0.107673 16 C px
439 0.107181 23 H s 18 0.101962 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197396D-01
MO Center= 6.5D-01, -3.4D-02, 6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.140802 10 C py 260 -0.128640 12 C pz
259 -0.126192 12 C py 224 0.112495 10 C py
107 -0.110375 5 H s 204 -0.110417 9 H s
180 0.105325 8 C px 221 0.105414 10 C pz
264 -0.104237 12 C pz 83 0.101942 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055727D-01
MO Center= 4.6D-02, 6.3D-02, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137575 11 H s 282 -0.137601 13 H s
17 0.114522 1 Cl py 182 0.108531 8 C pz
84 0.102037 4 C py 18 0.100059 1 Cl pz
389 0.099259 18 H s 409 -0.099220 20 H s
122 -0.092953 6 C px 151 0.092674 7 C px
Vector 45 Occ=2.000000D+00 E=-3.010973D-01
MO Center= -2.2D+00, 5.6D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381556 1 Cl pz 17 -0.333698 1 Cl py
22 0.309981 1 Cl s 47 0.277417 2 C s
52 0.270730 2 C px 21 0.265548 1 Cl pz
9 -0.232612 1 Cl pz 20 -0.232330 1 Cl py
8 0.203357 1 Cl py 15 0.173697 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900408D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.326372 1 Cl py 18 0.286082 1 Cl pz
20 0.227813 1 Cl py 21 0.199690 1 Cl pz
8 -0.196183 1 Cl py 9 -0.171964 1 Cl pz
14 0.146086 1 Cl py 83 -0.132645 4 C px
180 0.129498 8 C px 15 0.128051 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.304858D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.788069 15 C s 129 1.718754 6 C s
158 1.718595 7 C s 245 -1.164298 11 H s
284 -1.164196 13 H s 304 1.005045 14 C s
362 1.005019 16 C s 70 -0.916416 3 H s
109 -0.823230 5 H s 206 -0.823212 9 H s
Vector 48 Occ=0.000000D+00 E= 9.691316D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.190045 6 C s 158 3.189899 7 C s
333 3.068411 15 C s 226 -2.380625 10 C s
265 -2.380810 12 C s 70 1.499893 3 H s
441 -1.351962 23 H s 51 -1.262894 2 C s
90 -1.247518 4 C s 187 -1.247472 8 C s
Vector 49 Occ=0.000000D+00 E= 1.348110D-02
MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.272776 23 H s 109 -1.480748 5 H s
206 -1.481308 9 H s 391 -1.481167 18 H s
411 -1.481409 20 H s 334 -1.456344 15 C px
70 -1.360551 3 H s 421 1.280881 21 H s
461 1.280964 25 H s 22 1.245448 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.484495D-02
MO Center= 1.1D+00, -1.5D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.555130 14 C s 362 -2.555333 16 C s
189 -2.378395 8 C py 109 -2.307397 5 H s
206 2.306842 9 H s 93 -2.245042 4 C pz
431 -1.902221 22 H s 471 1.901982 26 H s
227 -1.700490 10 C px 90 1.651099 4 C s
Vector 51 Occ=0.000000D+00 E= 2.566663D-02
MO Center= -1.7D+00, -5.0D-02, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.333914 1 Cl s 51 -3.761169 2 C s
52 2.762509 2 C px 333 -2.296862 15 C s
391 -1.763975 18 H s 411 -1.763983 20 H s
23 1.600380 1 Cl px 90 -1.450622 4 C s
187 -1.450929 8 C s 421 -1.195891 21 H s
Vector 52 Occ=0.000000D+00 E= 3.230086D-02
MO Center= 4.2D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.705863 3 H s 109 -2.251240 5 H s
206 -2.253778 9 H s 54 2.194881 2 C pz
451 2.039574 24 H s 189 2.010662 8 C py
53 -1.969517 2 C py 93 -1.940419 4 C pz
22 -1.820904 1 Cl s 51 1.794963 2 C s
Vector 53 Occ=0.000000D+00 E= 3.295134D-02
MO Center= 7.2D-01, 9.0D-02, -7.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.222444 11 H s 284 -3.222060 13 H s
268 -2.585375 12 C pz 228 -2.448187 10 C py
391 1.959057 18 H s 411 -1.958840 20 H s
109 -1.897889 5 H s 206 1.895091 9 H s
92 -1.874112 4 C py 190 -1.755940 8 C pz
Vector 54 Occ=0.000000D+00 E= 3.776586D-02
MO Center= 9.5D-01, -2.1D-02, 6.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.858541 1 Cl s 52 5.267717 2 C px
441 -4.256893 23 H s 334 3.987117 15 C px
333 -2.920717 15 C s 70 -2.828508 3 H s
245 2.561129 11 H s 268 2.563309 12 C pz
284 2.561392 13 H s 109 -2.513255 5 H s
Vector 55 Occ=0.000000D+00 E= 3.871782D-02
MO Center= 8.0D-01, -6.1D-02, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.318449 5 H s 206 -3.319708 9 H s
421 -2.867239 21 H s 461 2.868078 25 H s
304 2.717165 14 C s 362 -2.717417 16 C s
189 2.681456 8 C py 391 2.574195 18 H s
411 -2.573596 20 H s 93 2.549745 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.239224D-02
MO Center= -7.7D-01, -2.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.362410 1 Cl s 52 3.693310 2 C px
441 1.980312 23 H s 391 1.862602 18 H s
411 1.862801 20 H s 23 1.516891 1 Cl px
431 -1.447075 22 H s 471 -1.446873 26 H s
266 1.207093 12 C px 227 1.186257 10 C px
Vector 57 Occ=0.000000D+00 E= 6.442061D-02
MO Center= 1.8D+00, 3.5D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.457281 23 H s 70 4.425568 3 H s
421 4.359564 21 H s 461 4.358608 25 H s
245 -4.216721 11 H s 284 -4.218002 13 H s
334 3.384440 15 C px 51 -3.244057 2 C s
305 -2.930977 14 C px 363 -2.919197 16 C px
Vector 58 Occ=0.000000D+00 E= 6.659126D-02
MO Center= 1.5D-01, -4.8D-01, 5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.532822 18 H s 411 -5.533381 20 H s
159 -3.672039 7 C px 130 3.632354 6 C px
431 -3.509688 22 H s 471 3.509204 26 H s
421 3.232877 21 H s 461 -3.232899 25 H s
109 -3.143480 5 H s 206 3.145135 9 H s
Vector 59 Occ=0.000000D+00 E= 6.995214D-02
MO Center= 3.7D-01, -3.7D-01, 4.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.571337 24 H s 333 -4.624125 15 C s
70 -4.411485 3 H s 52 4.324620 2 C px
431 -4.332061 22 H s 471 -4.332866 26 H s
109 3.937690 5 H s 206 3.933261 9 H s
22 3.800454 1 Cl s 334 3.771376 15 C px
Vector 60 Occ=0.000000D+00 E= 7.149048D-02
MO Center= 8.3D-01, -7.3D-03, 4.4D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.514361 11 H s 284 -7.513731 13 H s
268 -6.831004 12 C pz 228 -6.552771 10 C py
381 -6.065312 17 H s 401 6.064783 19 H s
189 5.273162 8 C py 93 5.191485 4 C pz
109 4.487954 5 H s 206 -4.490360 9 H s
Vector 61 Occ=0.000000D+00 E= 8.138015D-02
MO Center= -1.7D-01, -6.8D-01, 7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.354697 2 C s 451 -6.234195 24 H s
129 -6.079711 6 C s 158 -6.079941 7 C s
333 5.257240 15 C s 441 4.414531 23 H s
334 -4.062260 15 C px 381 3.938164 17 H s
401 3.940472 19 H s 226 -3.111941 10 C s
Vector 62 Occ=0.000000D+00 E= 9.033469D-02
MO Center= 1.8D+00, -2.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.317002 2 C s 226 -11.037695 10 C s
265 -11.038041 12 C s 333 9.047912 15 C s
451 -4.010290 24 H s 91 3.611705 4 C px
188 3.534419 8 C px 441 3.442886 23 H s
334 -2.760386 15 C px 227 2.468532 10 C px
Vector 63 Occ=0.000000D+00 E= 9.292931D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.052989 17 H s 401 -5.051598 19 H s
431 -3.179167 22 H s 471 3.179947 26 H s
130 -2.969376 6 C px 159 2.927957 7 C px
188 -2.471828 8 C px 391 -2.474355 18 H s
411 2.474237 20 H s 91 2.423249 4 C px
Vector 64 Occ=0.000000D+00 E= 9.466011D-02
MO Center= 8.7D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.400255 2 C s 129 -7.437667 6 C s
158 -7.436119 7 C s 70 5.178464 3 H s
54 5.096494 2 C pz 22 -4.718667 1 Cl s
53 -4.557955 2 C py 90 3.295050 4 C s
109 3.289617 5 H s 187 3.296640 8 C s
Vector 65 Occ=0.000000D+00 E= 1.043932D-01
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.013773 18 H s 411 -9.013030 20 H s
381 -8.614258 17 H s 401 8.563083 19 H s
159 -8.139806 7 C px 130 8.081084 6 C px
431 7.387758 22 H s 471 -7.409712 26 H s
421 -6.667427 21 H s 461 6.673854 25 H s
Vector 66 Occ=0.000000D+00 E= 1.045748D-01
MO Center= 9.4D-02, -8.4D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.194301 10 C s 265 -15.187405 12 C s
51 14.633082 2 C s 333 13.724725 15 C s
91 5.965079 4 C px 188 5.776620 8 C px
401 -5.414126 19 H s 451 5.413281 24 H s
381 -5.331318 17 H s 129 5.150580 6 C s
Vector 67 Occ=0.000000D+00 E= 1.089754D-01
MO Center= -9.6D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.146149 15 C s 22 -9.531808 1 Cl s
51 8.648566 2 C s 52 -6.567825 2 C px
441 5.441339 23 H s 381 4.822539 17 H s
401 4.821782 19 H s 334 -4.492470 15 C px
129 -4.358920 6 C s 158 -4.360315 7 C s
Vector 68 Occ=0.000000D+00 E= 1.162345D-01
MO Center= 1.2D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.671046 4 C py 304 6.227398 14 C s
362 -6.232077 16 C s 190 6.183534 8 C pz
228 5.733680 10 C py 268 5.687624 12 C pz
245 -5.334123 11 H s 284 5.326270 13 H s
109 5.274742 5 H s 206 -5.269482 9 H s
Vector 69 Occ=0.000000D+00 E= 1.165741D-01
MO Center= 9.0D-01, 2.8D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.114192 15 C s 51 -5.555956 2 C s
90 -4.410698 4 C s 187 -4.418414 8 C s
245 4.244591 11 H s 284 4.253873 13 H s
226 -4.032035 10 C s 265 -4.028050 12 C s
266 -3.663484 12 C px 93 -3.574786 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.182320D-01
MO Center= -2.0D-01, -5.1D-01, 5.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.558598 2 C s 226 -7.581815 10 C s
265 -7.581281 12 C s 333 6.100147 15 C s
391 4.848574 18 H s 411 4.850360 20 H s
441 -4.837728 23 H s 22 -4.515129 1 Cl s
109 4.117907 5 H s 206 4.116736 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254966D-01
MO Center= 9.1D-01, -1.6D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.595143 8 C py 227 4.601459 10 C px
93 4.524769 4 C pz 266 -4.368458 12 C px
335 -3.888293 15 C py 304 -3.830994 14 C s
362 3.831924 16 C s 109 3.525397 5 H s
206 -3.523098 9 H s 228 -3.525326 10 C py
Vector 72 Occ=0.000000D+00 E= 1.258491D-01
MO Center= 2.1D-01, -6.8D-01, 7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.223053 4 C pz 189 6.128261 8 C py
267 -6.137300 12 C py 304 -6.059521 14 C s
362 6.061799 16 C s 229 -5.695153 10 C pz
53 -4.775487 2 C py 90 -4.650024 4 C s
187 4.651420 8 C s 54 -4.187718 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.264741D-01
MO Center= 1.8D-01, -7.9D-01, 9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.677733 24 H s 22 7.192761 1 Cl s
52 7.017870 2 C px 226 -4.879366 10 C s
265 -4.882663 12 C s 334 4.841679 15 C px
70 4.483249 3 H s 129 3.984149 6 C s
158 3.988822 7 C s 441 -3.982275 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297931D-01
MO Center= 1.0D+00, 5.1D-01, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.655962 2 C s 129 -10.097201 6 C s
158 -10.094777 7 C s 93 6.619426 4 C pz
189 -6.209769 8 C py 268 -5.506038 12 C pz
228 5.340441 10 C py 245 -4.489801 11 H s
284 -4.487736 13 H s 381 -4.018558 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321370D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.310650 10 C pz 245 6.982537 11 H s
284 -6.984484 13 H s 267 6.840733 12 C py
268 -4.094944 12 C pz 228 -3.169545 10 C py
381 3.179947 17 H s 401 -3.180507 19 H s
307 -3.126716 14 C pz 364 -2.999288 16 C py
Vector 76 Occ=0.000000D+00 E= 1.390039D-01
MO Center= 3.6D-01, -3.9D-01, 4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.506350 15 C s 381 -4.464649 17 H s
401 -4.464552 19 H s 129 -3.431659 6 C s
158 -3.431749 7 C s 70 3.095629 3 H s
190 3.081972 8 C pz 92 -3.055694 4 C py
304 2.861528 14 C s 362 2.861376 16 C s
Vector 77 Occ=0.000000D+00 E= 1.412573D-01
MO Center= 8.1D-01, -3.2D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.648864 6 C s 158 8.650751 7 C s
51 -7.563319 2 C s 22 6.948354 1 Cl s
52 6.380368 2 C px 333 -5.928776 15 C s
451 -5.536204 24 H s 266 5.292927 12 C px
227 5.204475 10 C px 70 -3.958138 3 H s
Vector 78 Occ=0.000000D+00 E= 1.425808D-01
MO Center= -4.7D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.220957 8 C py 93 6.057246 4 C pz
109 5.027173 5 H s 206 -5.031596 9 H s
188 -3.742029 8 C px 90 -3.688546 4 C s
187 3.698691 8 C s 53 -3.657688 2 C py
91 3.401315 4 C px 54 -3.202202 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438640D-01
MO Center= 2.5D-01, -1.9D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.283822 15 C s 226 -6.113738 10 C s
265 -6.115862 12 C s 334 -5.488404 15 C px
90 -5.170908 4 C s 187 -5.166072 8 C s
451 -5.063464 24 H s 441 4.827466 23 H s
129 4.246240 6 C s 158 4.247333 7 C s
Vector 80 Occ=0.000000D+00 E= 1.491614D-01
MO Center= 9.7D-01, 5.6D-02, -2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.115770 8 C py 93 7.080186 4 C pz
229 6.339876 10 C pz 267 5.896368 12 C py
109 5.107629 5 H s 206 -5.106705 9 H s
306 4.621753 14 C py 365 4.591727 16 C pz
159 -4.498587 7 C px 130 4.440352 6 C px
Vector 81 Occ=0.000000D+00 E= 1.528439D-01
MO Center= 1.1D+00, -2.0D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.411230 15 C px 51 8.134020 2 C s
441 8.159855 23 H s 70 7.214432 3 H s
22 -6.816196 1 Cl s 54 5.740343 2 C pz
52 -5.550027 2 C px 53 -5.239579 2 C py
268 -4.065897 12 C pz 228 3.997578 10 C py
Vector 82 Occ=0.000000D+00 E= 1.568529D-01
MO Center= -4.8D-01, 1.2D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.501617 1 Cl s 52 9.478132 2 C px
333 -6.561731 15 C s 70 -6.083848 3 H s
268 5.659652 12 C pz 228 -5.412259 10 C py
92 -5.222097 4 C py 245 5.201993 11 H s
284 5.200778 13 H s 129 -5.171707 6 C s
Vector 83 Occ=0.000000D+00 E= 1.621519D-01
MO Center= 1.3D+00, -4.2D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.993246 14 C s 362 -12.997797 16 C s
90 8.178076 4 C s 187 -8.175028 8 C s
226 -7.118643 10 C s 265 7.108144 12 C s
129 6.860148 6 C s 158 -6.861336 7 C s
267 5.696026 12 C py 229 5.542358 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633976D-01
MO Center= -1.4D+00, -8.0D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.755574 2 C s 54 7.390519 2 C pz
53 -6.342202 2 C py 70 5.481142 3 H s
226 -5.125652 10 C s 265 -5.134028 12 C s
381 -4.427126 17 H s 401 -4.429627 19 H s
129 -4.315361 6 C s 158 -4.307276 7 C s
Vector 85 Occ=0.000000D+00 E= 1.694056D-01
MO Center= 8.6D-01, -5.0D-01, 6.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.856727 15 C s 451 -8.828722 24 H s
22 -8.720457 1 Cl s 51 8.548490 2 C s
70 8.343223 3 H s 52 -7.570192 2 C px
431 6.826935 22 H s 471 6.829966 26 H s
54 6.059037 2 C pz 53 -5.596482 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695296D-01
MO Center= 1.0D+00, -5.6D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.264818 21 H s 461 -8.266969 25 H s
268 -7.658391 12 C pz 228 -7.409850 10 C py
381 -7.379934 17 H s 401 7.385941 19 H s
245 6.977391 11 H s 284 -6.970221 13 H s
391 6.654119 18 H s 411 -6.657686 20 H s
Vector 87 Occ=0.000000D+00 E= 1.751068D-01
MO Center= -3.9D-01, -5.7D-01, 6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.099542 6 C s 158 -7.099322 7 C s
304 6.509692 14 C s 362 -6.511168 16 C s
189 6.091404 8 C py 90 5.890542 4 C s
187 -5.887914 8 C s 391 -5.641188 18 H s
411 5.640502 20 H s 93 5.585560 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.794825D-01
MO Center= 4.7D-02, 9.0D-02, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.104289 10 C py 268 10.074539 12 C pz
245 -7.375030 11 H s 284 7.374071 13 H s
93 -5.746463 4 C pz 189 -5.741984 8 C py
307 -5.608029 14 C pz 364 -5.247527 16 C py
391 5.119738 18 H s 411 -5.120344 20 H s
Vector 89 Occ=0.000000D+00 E= 1.822749D-01
MO Center= 1.2D+00, 1.2D-01, -8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.493635 16 C px 305 9.314124 14 C px
334 -8.437662 15 C px 333 -7.550340 15 C s
421 -6.159296 21 H s 461 -6.157774 25 H s
51 5.919523 2 C s 90 5.184738 4 C s
187 5.185413 8 C s 441 4.466596 23 H s
Vector 90 Occ=0.000000D+00 E= 1.851158D-01
MO Center= 9.0D-02, -4.5D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.263502 24 H s 381 -9.388222 17 H s
401 -9.389591 19 H s 129 8.924986 6 C s
158 8.921609 7 C s 51 -8.051499 2 C s
131 -5.324553 6 C py 161 5.193746 7 C pz
190 -5.186913 8 C pz 22 4.960367 1 Cl s
Vector 91 Occ=0.000000D+00 E= 1.899477D-01
MO Center= 1.3D+00, -6.2D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.560033 2 C s 226 -10.829254 10 C s
265 -10.827132 12 C s 90 10.355424 4 C s
187 10.355803 8 C s 227 8.346673 10 C px
266 8.161446 12 C px 91 7.900563 4 C px
188 7.807018 8 C px 129 -6.543527 6 C s
Vector 92 Occ=0.000000D+00 E= 1.939275D-01
MO Center= 1.8D-01, -9.7D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.696052 14 C s 362 -13.694319 16 C s
92 11.988823 4 C py 190 11.993038 8 C pz
53 8.942333 2 C py 90 8.166544 4 C s
187 -8.171614 8 C s 381 7.987113 17 H s
401 -7.985954 19 H s 54 7.838907 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.991140D-01
MO Center= 1.0D+00, -5.0D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.756900 14 C s 362 -16.749232 16 C s
268 13.323189 12 C pz 228 12.841084 10 C py
90 10.724880 4 C s 187 -10.725835 8 C s
245 -8.208632 11 H s 284 8.212638 13 H s
129 8.136660 6 C s 158 -8.150342 7 C s
Vector 94 Occ=0.000000D+00 E= 2.008948D-01
MO Center= 1.3D+00, -7.1D-01, 8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.690310 15 C s 451 -15.631682 24 H s
51 15.019839 2 C s 334 -12.918772 15 C px
129 -12.591016 6 C s 158 -12.581348 7 C s
226 -9.501408 10 C s 265 -9.508574 12 C s
441 8.576394 23 H s 266 -8.161520 12 C px
Vector 95 Occ=0.000000D+00 E= 2.040768D-01
MO Center= -2.1D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.001735 6 C px 159 -17.816703 7 C px
381 -15.708767 17 H s 401 15.693069 19 H s
91 -14.927798 4 C px 188 14.900855 8 C px
267 -14.481654 12 C py 229 -13.854522 10 C pz
391 10.359621 18 H s 411 -10.356872 20 H s
Vector 96 Occ=0.000000D+00 E= 2.098337D-01
MO Center= 2.0D+00, -2.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -16.569036 14 C s 362 16.570938 16 C s
227 16.370614 10 C px 266 -16.419449 12 C px
307 -14.809544 14 C pz 335 -14.225357 15 C py
364 -13.714642 16 C py 336 -12.483888 15 C pz
365 9.284717 16 C pz 265 -9.087157 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108213D-01
MO Center= 5.0D-01, 2.6D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 35.238284 15 C s 226 -29.391021 10 C s
265 -29.374720 12 C s 52 -27.627643 2 C px
22 -23.722322 1 Cl s 51 17.860545 2 C s
129 17.678269 6 C s 158 17.664908 7 C s
91 14.599152 4 C px 188 14.402247 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125687D-01
MO Center= 4.5D-01, -6.5D-02, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.114678 2 C s 226 -21.892896 10 C s
265 -21.896310 12 C s 129 -20.414405 6 C s
158 -20.407649 7 C s 90 13.875080 4 C s
187 13.879908 8 C s 52 11.389483 2 C px
266 10.101986 12 C px 227 9.814222 10 C px
Vector 99 Occ=0.000000D+00 E= 2.180594D-01
MO Center= -5.7D-01, -6.3D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.972165 7 C py 132 21.402661 6 C pz
190 -16.291262 8 C pz 92 -15.097145 4 C py
266 -13.453565 12 C px 227 13.219333 10 C px
90 12.876877 4 C s 187 -12.873619 8 C s
93 11.842094 4 C pz 229 11.683136 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.270214D-01
MO Center= 6.4D-01, -8.5D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.480969 15 C s 226 -16.890981 10 C s
265 -16.888610 12 C s 90 -10.216481 4 C s
187 -10.218766 8 C s 129 7.700150 6 C s
158 7.697075 7 C s 93 -7.513539 4 C pz
189 7.500877 8 C py 307 -6.470236 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.340782D-01
MO Center= 6.3D-02, 2.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.493830 10 C s 265 13.490090 12 C s
129 -9.666266 6 C s 158 -9.661522 7 C s
333 -6.885102 15 C s 52 -6.528627 2 C px
90 6.076758 4 C s 187 6.082707 8 C s
190 5.792492 8 C pz 268 -5.721303 12 C pz
Vector 102 Occ=0.000000D+00 E= 2.392883D-01
MO Center= -4.0D-03, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.313237 8 C pz 229 -18.250488 10 C pz
267 -17.772982 12 C py 92 16.513645 4 C py
53 13.326621 2 C py 93 -11.947477 4 C pz
54 11.676864 2 C pz 160 -10.559828 7 C py
91 -10.228745 4 C px 188 9.941697 8 C px
Vector 103 Occ=0.000000D+00 E= 2.437144D-01
MO Center= 5.2D-01, 4.4D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.380711 12 C py 304 30.303624 14 C s
362 -30.303748 16 C s 229 29.452451 10 C pz
90 24.599494 4 C s 187 -24.569242 8 C s
158 -19.615358 7 C s 129 19.477516 6 C s
228 19.323869 10 C py 268 15.008793 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.458592D-01
MO Center= 2.9D-01, -2.2D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.271671 6 C s 158 25.160299 7 C s
226 -24.506043 10 C s 265 -24.430952 12 C s
333 10.604722 15 C s 93 -10.485379 4 C pz
189 10.032993 8 C py 91 9.144436 4 C px
188 8.944779 8 C px 227 8.851697 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544299D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 15.857928 2 C px 22 15.154557 1 Cl s
129 14.451920 6 C s 158 14.456337 7 C s
226 -10.735215 10 C s 265 -10.737931 12 C s
266 9.968342 12 C px 227 9.872439 10 C px
334 8.039868 15 C px 451 7.161231 24 H s
Vector 106 Occ=0.000000D+00 E= 2.712553D-01
MO Center= 1.8D-01, 7.7D-02, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 20.091794 2 C px 22 18.449894 1 Cl s
129 18.427423 6 C s 158 18.428549 7 C s
226 -17.121557 10 C s 265 -17.124245 12 C s
333 12.374821 15 C s 90 -11.748687 4 C s
187 -11.746320 8 C s 51 -9.869044 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745806D-01
MO Center= -1.2D-01, -2.0D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.864609 7 C py 132 10.205562 6 C pz
190 -8.487609 8 C pz 92 -7.909016 4 C py
307 7.804522 14 C pz 364 7.613883 16 C py
53 -6.420863 2 C py 335 6.214226 15 C py
226 -6.000271 10 C s 265 5.981288 12 C s
Vector 108 Occ=0.000000D+00 E= 2.779341D-01
MO Center= -9.1D-01, 3.3D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.014482 1 Cl s 52 39.847253 2 C px
333 -32.325809 15 C s 266 13.751431 12 C px
227 13.670780 10 C px 23 11.895885 1 Cl px
129 10.703491 6 C s 158 10.707086 7 C s
229 8.693569 10 C pz 226 -8.468068 10 C s
Vector 109 Occ=0.000000D+00 E= 2.860071D-01
MO Center= -3.2D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.965502 2 C s 333 10.537838 15 C s
22 10.122980 1 Cl s 90 -10.158730 4 C s
187 -10.155558 8 C s 227 -5.196049 10 C px
266 -5.215980 12 C px 304 4.171820 14 C s
362 4.174091 16 C s 52 4.042456 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985739D-01
MO Center= 2.9D-01, -5.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.084585 2 C s 333 17.114124 15 C s
226 -13.257596 10 C s 265 -13.255386 12 C s
54 7.306231 2 C pz 381 -6.944442 17 H s
401 -6.944695 19 H s 53 -6.442342 2 C py
129 -6.314424 6 C s 158 -6.317783 7 C s
Vector 111 Occ=0.000000D+00 E= 3.002188D-01
MO Center= 8.7D-01, -2.3D-02, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.540770 12 C py 229 9.987736 10 C pz
189 -8.753183 8 C py 93 -8.640654 4 C pz
159 6.609151 7 C px 130 -6.459364 6 C px
222 -5.910348 10 C s 261 5.909150 12 C s
91 5.639825 4 C px 305 -5.591332 14 C px
Vector 112 Occ=0.000000D+00 E= 3.024544D-01
MO Center= 1.6D+00, -2.8D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.902385 12 C px 227 17.708920 10 C px
365 16.286668 16 C pz 306 15.382631 14 C py
90 12.218484 4 C s 187 -12.218080 8 C s
431 10.388581 22 H s 471 -10.388226 26 H s
129 9.333939 6 C s 158 -9.336671 7 C s
Vector 113 Occ=0.000000D+00 E= 3.111252D-01
MO Center= 1.1D+00, -8.4D-01, 1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.047836 2 C s 334 -10.171649 15 C px
329 -8.123818 15 C s 441 7.944018 23 H s
159 -7.584741 7 C px 130 -7.372745 6 C px
129 -6.809994 6 C s 158 -6.800328 7 C s
333 -6.189304 15 C s 54 5.852921 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.154045D-01
MO Center= 1.4D-01, -3.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.915397 6 C s 154 5.920890 7 C s
188 -5.729134 8 C px 91 5.533477 4 C px
335 5.260793 15 C py 222 -5.170930 10 C s
261 5.172882 12 C s 266 5.074156 12 C px
307 4.993448 14 C pz 227 -4.873524 10 C px
Vector 115 Occ=0.000000D+00 E= 3.169211D-01
MO Center= 6.7D-01, -1.2D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.202226 2 C px 22 22.730836 1 Cl s
333 -14.481444 15 C s 51 -12.763860 2 C s
334 11.801791 15 C px 54 -8.966400 2 C pz
53 8.772273 2 C py 226 7.883374 10 C s
265 7.885023 12 C s 91 -7.615443 4 C px
Vector 116 Occ=0.000000D+00 E= 3.257784D-01
MO Center= 6.2D-01, -9.8D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.474982 8 C py 93 11.537075 4 C pz
267 -10.360084 12 C py 227 10.241529 10 C px
229 -9.886474 10 C pz 266 -9.810975 12 C px
92 6.424568 4 C py 109 6.333349 5 H s
206 -6.329256 9 H s 190 5.017933 8 C pz
Vector 117 Occ=0.000000D+00 E= 3.276779D-01
MO Center= 1.1D-01, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.130114 10 C s 265 18.129584 12 C s
129 -15.552790 6 C s 158 -15.557108 7 C s
52 -14.990053 2 C px 22 -12.432871 1 Cl s
266 -9.367430 12 C px 227 -9.244065 10 C px
86 6.584827 4 C s 183 6.588091 8 C s
Vector 118 Occ=0.000000D+00 E= 3.321786D-01
MO Center= 2.7D-01, -1.1D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.726184 2 C s 129 -15.155673 6 C s
158 -15.164419 7 C s 90 15.064808 4 C s
187 15.055276 8 C s 226 -12.871574 10 C s
265 -12.863787 12 C s 52 12.303948 2 C px
266 11.293305 12 C px 227 11.101634 10 C px
Vector 119 Occ=0.000000D+00 E= 3.349830D-01
MO Center= 4.5D-01, 2.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.775952 14 C s 362 -13.775186 16 C s
228 8.193490 10 C py 92 8.072315 4 C py
188 -7.753046 8 C px 268 7.564588 12 C pz
109 7.500019 5 H s 206 -7.502453 9 H s
91 7.231335 4 C px 190 7.049881 8 C pz
Vector 120 Occ=0.000000D+00 E= 3.442197D-01
MO Center= 6.6D-01, 1.7D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 59.578312 2 C s 129 -25.285991 6 C s
158 -25.285673 7 C s 22 -23.477378 1 Cl s
90 18.018117 4 C s 187 18.015977 8 C s
226 -15.799644 10 C s 265 -15.801733 12 C s
93 15.518983 4 C pz 333 15.364787 15 C s
Vector 121 Occ=0.000000D+00 E= 3.484388D-01
MO Center= 8.1D-01, 6.2D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 24.010978 12 C pz 228 23.446567 10 C py
93 -15.738306 4 C pz 189 -14.644538 8 C py
245 -12.978994 11 H s 284 12.983445 13 H s
222 10.212892 10 C s 261 -10.214256 12 C s
190 9.682464 8 C pz 92 7.760462 4 C py
Vector 122 Occ=0.000000D+00 E= 3.589566D-01
MO Center= 7.4D-01, 5.1D-03, 6.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 -8.575340 12 C pz 229 8.475764 10 C pz
228 -7.548964 10 C py 267 7.319315 12 C py
189 6.882032 8 C py 93 6.622353 4 C pz
284 -6.613117 13 H s 245 6.555758 11 H s
125 -6.165384 6 C s 154 6.149315 7 C s
Vector 123 Occ=0.000000D+00 E= 3.590972D-01
MO Center= 8.3D-01, 1.4D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.222893 2 C s 226 -27.864468 10 C s
265 -27.677169 12 C s 333 24.663331 15 C s
22 -13.401128 1 Cl s 54 9.016534 2 C pz
53 -8.066469 2 C py 90 5.411060 4 C s
70 5.355550 3 H s 187 5.311316 8 C s
Vector 124 Occ=0.000000D+00 E= 3.709462D-01
MO Center= -9.3D-01, -6.7D-01, 7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.072171 7 C px 130 21.779243 6 C px
391 13.487403 18 H s 411 -13.488693 20 H s
188 12.222788 8 C px 91 -12.094814 4 C px
381 -10.461109 17 H s 401 10.461005 19 H s
304 -10.215277 14 C s 362 10.216698 16 C s
Vector 125 Occ=0.000000D+00 E= 3.798162D-01
MO Center= 1.3D+00, -1.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.815974 15 C s 129 -15.015125 6 C s
158 -15.017074 7 C s 334 -15.078399 15 C px
266 -12.656550 12 C px 227 -12.346617 10 C px
451 -11.986099 24 H s 304 10.150270 14 C s
362 10.146440 16 C s 92 -8.937925 4 C py
Vector 126 Occ=0.000000D+00 E= 3.825896D-01
MO Center= 2.0D-01, 7.2D-02, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.503960 4 C pz 189 10.778702 8 C py
130 -10.094623 6 C px 159 9.854135 7 C px
304 -9.045822 14 C s 362 9.052868 16 C s
53 -8.335409 2 C py 228 -7.826056 10 C py
268 -7.650020 12 C pz 54 -7.311759 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.911878D-01
MO Center= 5.2D-01, -6.2D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.541232 2 C s 129 -21.042170 6 C s
158 -21.061304 7 C s 333 -15.013700 15 C s
90 10.790534 4 C s 187 10.766144 8 C s
266 7.836939 12 C px 52 7.672729 2 C px
227 7.682588 10 C px 362 -7.520066 16 C s
Vector 128 Occ=0.000000D+00 E= 3.938586D-01
MO Center= 8.2D-01, -4.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.820714 14 C s 362 -31.810698 16 C s
90 20.383597 4 C s 187 -20.397712 8 C s
129 17.365735 6 C s 158 -17.338682 7 C s
226 -15.700782 10 C s 265 15.698821 12 C s
364 9.946011 16 C py 307 9.600956 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.315242D-01
MO Center= -5.7D-01, 4.4D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.708274 10 C s 265 8.709840 12 C s
54 -6.544285 2 C pz 51 -6.098830 2 C s
53 5.655621 2 C py 47 5.274506 2 C s
70 -5.107718 3 H s 329 -4.325157 15 C s
129 -3.906774 6 C s 158 -3.908131 7 C s
Vector 130 Occ=0.000000D+00 E= 4.335596D-01
MO Center= 3.2D-01, -3.1D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.029904 2 C px 22 13.674880 1 Cl s
333 -10.364215 15 C s 51 -8.772394 2 C s
125 -7.386336 6 C s 154 -7.388277 7 C s
268 6.754765 12 C pz 228 -6.089017 10 C py
334 -5.957037 15 C px 441 5.521604 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397832D-01
MO Center= -8.2D-01, -6.6D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.800748 1 Cl s 52 14.521857 2 C px
333 -9.013013 15 C s 125 7.936499 6 C s
154 7.939222 7 C s 451 7.849899 24 H s
51 -7.267013 2 C s 334 6.112302 15 C px
381 -5.834716 17 H s 401 -5.837596 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453777D-01
MO Center= -5.1D-01, -8.7D-02, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.871425 4 C s 183 -7.872637 8 C s
267 6.910790 12 C py 229 6.637355 10 C pz
90 6.021471 4 C s 187 -6.020763 8 C s
222 5.673917 10 C s 261 -5.671102 12 C s
129 5.242785 6 C s 158 -5.244385 7 C s
Vector 133 Occ=0.000000D+00 E= 4.570372D-01
MO Center= -4.7D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.415378 14 C s 362 -14.426880 16 C s
90 10.406621 4 C s 187 -10.401989 8 C s
226 -9.045260 10 C s 129 8.890260 6 C s
158 -8.880430 7 C s 265 8.881230 12 C s
92 5.968417 4 C py 190 5.820280 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.575485D-01
MO Center= 9.1D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 20.159269 10 C s 265 20.231303 12 C s
51 -17.067653 2 C s 333 -10.299183 15 C s
52 -9.928833 2 C px 22 -8.494923 1 Cl s
54 -7.257016 2 C pz 227 -6.890898 10 C px
266 -6.876704 12 C px 53 6.019990 2 C py
Vector 135 Occ=0.000000D+00 E= 4.683442D-01
MO Center= 1.6D-01, -9.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.936020 2 C s 129 -8.931027 6 C s
158 -8.938190 7 C s 333 5.912910 15 C s
329 5.750116 15 C s 47 4.454378 2 C s
226 -4.129619 10 C s 265 -4.122028 12 C s
190 3.601967 8 C pz 92 -3.391081 4 C py
Vector 136 Occ=0.000000D+00 E= 4.781775D-01
MO Center= -1.3D+00, 1.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.679164 1 Cl s 52 14.054833 2 C px
51 -9.028963 2 C s 333 -8.797509 15 C s
334 6.080458 15 C px 47 -5.525738 2 C s
90 -5.447476 4 C s 187 -5.449344 8 C s
129 5.183340 6 C s 158 5.181978 7 C s
Vector 137 Occ=0.000000D+00 E= 4.830800D-01
MO Center= -1.4D-01, 5.8D-02, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.471367 6 C s 158 10.467145 7 C s
226 -6.642664 10 C s 265 -6.640137 12 C s
329 6.052540 15 C s 51 -5.199734 2 C s
333 5.076283 15 C s 22 4.931313 1 Cl s
86 4.514638 4 C s 183 4.516341 8 C s
Vector 138 Occ=0.000000D+00 E= 4.994489D-01
MO Center= -1.0D+00, 8.6D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.926247 14 C s 362 -14.927676 16 C s
90 10.346329 4 C s 187 -10.351304 8 C s
129 8.641301 6 C s 158 -8.637336 7 C s
226 -6.954945 10 C s 265 6.960372 12 C s
267 6.075388 12 C py 229 5.624852 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.077266D-01
MO Center= 1.6D-02, 1.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.832252 14 C s 362 -11.832132 16 C s
86 -6.236533 4 C s 183 6.228494 8 C s
90 6.075311 4 C s 187 -6.082935 8 C s
129 5.206565 6 C s 158 -5.210768 7 C s
266 -4.783199 12 C px 227 4.519636 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111342D-01
MO Center= 4.4D-01, 4.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.525411 2 C s 226 -15.566396 10 C s
265 -15.560988 12 C s 333 15.367988 15 C s
22 -9.039564 1 Cl s 47 -7.832633 2 C s
91 6.044644 4 C px 188 5.956212 8 C px
267 5.762209 12 C py 229 -5.648885 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.183625D-01
MO Center= 4.0D-01, 3.2D-02, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.522212 10 C s 265 14.523749 12 C s
333 -11.765849 15 C s 300 -8.727386 14 C s
358 -8.730242 16 C s 90 8.011154 4 C s
187 8.008626 8 C s 22 -6.398348 1 Cl s
129 -6.055583 6 C s 158 -6.057420 7 C s
Vector 142 Occ=0.000000D+00 E= 5.190288D-01
MO Center= 9.0D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.850433 4 C s 187 -9.856342 8 C s
129 8.401885 6 C s 158 -8.388855 7 C s
304 8.202000 14 C s 362 -8.205948 16 C s
222 6.759940 10 C s 261 -6.760901 12 C s
267 6.349709 12 C py 226 -5.983551 10 C s
Vector 143 Occ=0.000000D+00 E= 5.226896D-01
MO Center= 3.5D-01, -9.0D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.621216 1 Cl s 129 13.407700 6 C s
158 13.411291 7 C s 51 -11.459782 2 C s
52 7.335371 2 C px 226 -6.864385 10 C s
265 -6.867443 12 C s 93 -6.415620 4 C pz
189 6.412575 8 C py 90 -5.818285 4 C s
Vector 144 Occ=0.000000D+00 E= 5.322122D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.420557 1 Cl s 51 -11.898196 2 C s
333 -10.596457 15 C s 52 10.399951 2 C px
129 8.773661 6 C s 158 8.775730 7 C s
300 6.465479 14 C s 358 6.466729 16 C s
329 -6.041436 15 C s 266 5.054253 12 C px
Vector 145 Occ=0.000000D+00 E= 5.433729D-01
MO Center= 1.3D+00, -2.7D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.411765 4 C s 183 -7.412028 8 C s
267 6.743582 12 C py 229 6.492736 10 C pz
431 -6.365815 22 H s 471 6.366029 26 H s
306 -5.885308 14 C py 365 -5.451276 16 C pz
381 4.958731 17 H s 401 -4.959901 19 H s
Vector 146 Occ=0.000000D+00 E= 5.523010D-01
MO Center= 2.7D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.214342 15 C s 129 8.118099 6 C s
158 8.110491 7 C s 226 -7.761613 10 C s
265 -7.754237 12 C s 451 -6.730325 24 H s
47 6.577226 2 C s 381 4.896410 17 H s
401 4.885520 19 H s 161 -4.745356 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.547615D-01
MO Center= 5.7D-01, -8.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.190640 10 C s 261 -7.188112 12 C s
90 4.987877 4 C s 187 -4.977941 8 C s
305 4.607583 14 C px 363 -4.620973 16 C px
131 4.531028 6 C py 381 4.479843 17 H s
401 -4.486964 19 H s 161 4.344575 7 C pz
Vector 148 Occ=0.000000D+00 E= 5.611264D-01
MO Center= 4.8D-01, -1.8D-02, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.932780 6 C s 154 -9.934822 7 C s
304 8.062649 14 C s 362 -8.063170 16 C s
229 8.008052 10 C pz 267 7.929595 12 C py
90 5.490608 4 C s 187 -5.486231 8 C s
226 -3.991178 10 C s 265 4.002187 12 C s
Vector 149 Occ=0.000000D+00 E= 5.665980D-01
MO Center= 5.6D-01, -8.8D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.430760 15 C s 226 -7.406137 10 C s
265 -7.401368 12 C s 329 6.412073 15 C s
129 4.826739 6 C s 158 4.821224 7 C s
90 -3.745846 4 C s 187 -3.753183 8 C s
52 -3.685731 2 C px 86 3.688143 4 C s
Vector 150 Occ=0.000000D+00 E= 5.816525D-01
MO Center= 1.8D-01, 7.2D-02, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.198489 2 C px 22 9.456117 1 Cl s
333 -6.248734 15 C s 329 -5.580320 15 C s
51 4.446312 2 C s 190 4.097769 8 C pz
92 -4.032629 4 C py 129 -4.036146 6 C s
158 -4.030321 7 C s 300 3.941029 14 C s
Vector 151 Occ=0.000000D+00 E= 5.830654D-01
MO Center= 8.5D-02, -3.9D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.263602 2 C s 226 -13.106635 10 C s
265 -13.107631 12 C s 22 -6.138916 1 Cl s
222 5.196377 10 C s 261 5.209247 12 C s
129 4.828319 6 C s 158 4.828358 7 C s
266 4.584178 12 C px 334 -4.585991 15 C px
Vector 152 Occ=0.000000D+00 E= 5.838126D-01
MO Center= 1.3D+00, 2.6D-02, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.128860 10 C s 261 -7.123790 12 C s
300 6.969739 14 C s 358 -6.965399 16 C s
268 4.423809 12 C pz 228 4.388514 10 C py
365 -4.191886 16 C pz 306 -4.166760 14 C py
130 3.872465 6 C px 159 -3.840929 7 C px
Vector 153 Occ=0.000000D+00 E= 5.881328D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.042624 15 C s 300 8.824622 14 C s
333 -8.807563 15 C s 358 8.822339 16 C s
47 -4.961973 2 C s 304 -4.318620 14 C s
362 -4.320888 16 C s 70 4.271096 3 H s
54 4.033052 2 C pz 227 3.777256 10 C px
Vector 154 Occ=0.000000D+00 E= 5.937366D-01
MO Center= -5.8D-02, -2.6D-01, 3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.973507 10 C s 261 -5.981703 12 C s
229 4.078446 10 C pz 267 4.082849 12 C py
224 -2.651862 10 C py 127 2.549503 6 C py
264 -2.420471 12 C pz 156 2.373318 7 C py
364 -2.367141 16 C py 157 2.249925 7 C pz
Vector 155 Occ=0.000000D+00 E= 5.990533D-01
MO Center= 3.8D-01, -3.3D-02, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.782340 15 C s 226 -6.315911 10 C s
265 -6.313698 12 C s 222 5.746808 10 C s
261 5.748698 12 C s 22 5.478726 1 Cl s
51 -4.936335 2 C s 90 -4.936592 4 C s
187 -4.939636 8 C s 129 4.914190 6 C s
Vector 156 Occ=0.000000D+00 E= 6.027664D-01
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.743572 10 C s 261 -9.732917 12 C s
125 9.442048 6 C s 154 -9.439520 7 C s
304 -7.997544 14 C s 362 7.996984 16 C s
267 -5.061158 12 C py 229 -4.921343 10 C pz
161 -4.312104 7 C pz 91 -4.288275 4 C px
Vector 157 Occ=0.000000D+00 E= 6.176708D-01
MO Center= -4.8D-01, -2.6D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.936498 6 C s 154 12.936241 7 C s
86 12.001816 4 C s 183 -11.996688 8 C s
222 8.501057 10 C s 261 -8.503095 12 C s
304 -6.455970 14 C s 362 6.455605 16 C s
161 4.467868 7 C pz 131 4.384658 6 C py
Vector 158 Occ=0.000000D+00 E= 6.201871D-01
MO Center= 1.7D+00, -3.7D-01, 4.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.566397 15 C s 226 6.693458 10 C s
265 6.692965 12 C s 451 -6.539701 24 H s
129 -6.319014 6 C s 158 -6.317629 7 C s
300 -4.528380 14 C s 358 -4.530193 16 C s
69 -3.893676 3 H s 336 3.797097 15 C pz
Vector 159 Occ=0.000000D+00 E= 6.255384D-01
MO Center= 4.0D-01, -3.3D-02, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.976079 2 C s 52 10.013327 2 C px
22 8.784833 1 Cl s 86 -8.532272 4 C s
183 -8.539174 8 C s 129 6.783210 6 C s
158 6.783016 7 C s 54 -6.519066 2 C pz
333 6.231302 15 C s 53 6.088287 2 C py
Vector 160 Occ=0.000000D+00 E= 6.341513D-01
MO Center= 3.8D-01, -4.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.259615 12 C px 227 8.196160 10 C px
125 7.449860 6 C s 154 -7.452520 7 C s
300 -7.061837 14 C s 358 7.045311 16 C s
90 5.750474 4 C s 187 -5.755391 8 C s
304 4.968437 14 C s 362 -4.961536 16 C s
Vector 161 Occ=0.000000D+00 E= 6.378541D-01
MO Center= 5.5D-01, 2.4D-01, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 14.121337 6 C s 158 14.115601 7 C s
226 -14.097616 10 C s 265 -14.093843 12 C s
22 13.206400 1 Cl s 52 10.651737 2 C px
300 9.806548 14 C s 358 9.815530 16 C s
227 9.117959 10 C px 266 9.123772 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423449D-01
MO Center= 1.7D-01, -9.1D-04, 8.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.973638 1 Cl s 51 -19.890747 2 C s
52 10.516027 2 C px 90 -9.827038 4 C s
187 -9.825052 8 C s 125 9.461768 6 C s
154 9.467536 7 C s 329 -5.645622 15 C s
129 5.544953 6 C s 158 5.545587 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507429D-01
MO Center= 8.3D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.316105 2 C px 51 11.886744 2 C s
226 -8.502452 10 C s 265 -8.498643 12 C s
22 8.306616 1 Cl s 334 6.488227 15 C px
227 6.224006 10 C px 266 6.185477 12 C px
268 6.089513 12 C pz 228 -5.234844 10 C py
Vector 164 Occ=0.000000D+00 E= 6.530792D-01
MO Center= 2.5D-01, -9.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.870075 14 C s 362 -13.871333 16 C s
267 13.057382 12 C py 229 12.719725 10 C pz
130 -9.936151 6 C px 159 9.706025 7 C px
222 -9.148710 10 C s 261 9.153603 12 C s
227 -9.098734 10 C px 91 8.787928 4 C px
Vector 165 Occ=0.000000D+00 E= 6.611162D-01
MO Center= 1.0D+00, -2.2D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.459623 10 C s 261 -8.460096 12 C s
92 -7.587276 4 C py 190 -7.550931 8 C pz
365 -7.034567 16 C pz 306 -6.830407 14 C py
160 6.632339 7 C py 132 6.497598 6 C pz
304 -5.990648 14 C s 362 5.992443 16 C s
Vector 166 Occ=0.000000D+00 E= 6.657506D-01
MO Center= 7.4D-01, -4.3D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -9.935603 12 C px 227 9.555974 10 C px
365 9.080619 16 C pz 90 8.573542 4 C s
187 -8.575215 8 C s 306 8.206784 14 C py
307 -7.726272 14 C pz 364 -6.650077 16 C py
132 6.353605 6 C pz 160 6.177315 7 C py
Vector 167 Occ=0.000000D+00 E= 6.670314D-01
MO Center= -3.7D-01, -7.7D-02, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.734143 1 Cl s 226 -21.798523 10 C s
265 -21.783483 12 C s 51 20.354018 2 C s
52 19.312839 2 C px 227 9.991094 10 C px
266 9.967598 12 C px 329 7.937543 15 C s
6 -7.361200 1 Cl s 54 5.990926 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.739275D-01
MO Center= 4.0D-01, 4.5D-01, -4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.280640 10 C s 261 -10.280717 12 C s
268 9.256298 12 C pz 228 9.185898 10 C py
300 5.820382 14 C s 358 -5.819481 16 C s
244 -4.932155 11 H s 245 -4.950384 11 H s
283 4.931110 13 H s 284 4.950108 13 H s
Vector 169 Occ=0.000000D+00 E= 6.796906D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.442639 6 C s 158 16.438791 7 C s
329 13.681697 15 C s 51 -12.854980 2 C s
334 8.064774 15 C px 125 -7.709817 6 C s
154 -7.705895 7 C s 159 7.136059 7 C px
130 6.973362 6 C px 86 -6.685601 4 C s
Vector 170 Occ=0.000000D+00 E= 6.935062D-01
MO Center= 4.0D-01, 5.7D-02, -4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 13.071681 8 C py 93 12.958186 4 C pz
222 -10.370489 10 C s 261 10.370699 12 C s
109 7.094285 5 H s 206 -7.096211 9 H s
268 -6.697997 12 C pz 159 6.280307 7 C px
130 -6.223683 6 C px 227 6.205894 10 C px
Vector 171 Occ=0.000000D+00 E= 6.988514D-01
MO Center= 2.2D-01, -3.1D-02, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.596161 12 C pz 228 17.913140 10 C py
93 -12.559310 4 C pz 189 -11.848002 8 C py
159 11.482717 7 C px 130 -11.197741 6 C px
245 -7.986882 11 H s 284 7.982811 13 H s
222 7.938895 10 C s 261 -7.921009 12 C s
Vector 172 Occ=0.000000D+00 E= 7.001906D-01
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.938564 6 C s 158 18.941965 7 C s
51 -16.818109 2 C s 334 14.887165 15 C px
333 -9.846506 15 C s 363 -7.593435 16 C px
305 -7.456879 14 C px 450 6.952244 24 H s
227 6.885585 10 C px 266 6.845383 12 C px
Vector 173 Occ=0.000000D+00 E= 7.045734D-01
MO Center= 2.3D-01, 1.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.221416 2 C s 226 -33.168300 10 C s
265 -33.169570 12 C s 333 32.110373 15 C s
22 -20.645127 1 Cl s 129 -16.627974 6 C s
158 -16.625698 7 C s 54 13.676906 2 C pz
334 -12.790457 15 C px 53 -12.421058 2 C py
Vector 174 Occ=0.000000D+00 E= 7.133221D-01
MO Center= 4.2D-01, -4.6D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.505186 6 C px 159 -13.511926 7 C px
304 12.215154 14 C s 362 -12.217767 16 C s
90 11.839235 4 C s 187 -11.840430 8 C s
300 9.694599 14 C s 358 -9.694538 16 C s
267 8.814326 12 C py 229 8.337062 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.177939D-01
MO Center= 4.8D-01, -2.8D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 22.581142 15 C s 47 -17.264758 2 C s
226 -16.450828 10 C s 265 -16.449836 12 C s
129 12.025660 6 C s 158 12.022623 7 C s
86 10.599485 4 C s 183 10.594511 8 C s
334 -6.981543 15 C px 189 6.497424 8 C py
Vector 176 Occ=0.000000D+00 E= 7.209793D-01
MO Center= -1.7D-01, 1.7D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.663969 2 C s 226 -18.213974 10 C s
265 -18.209995 12 C s 333 13.183477 15 C s
22 -12.019018 1 Cl s 268 -11.124429 12 C pz
228 10.828702 10 C py 329 10.030828 15 C s
54 9.570075 2 C pz 93 9.016146 4 C pz
Vector 177 Occ=0.000000D+00 E= 7.274420D-01
MO Center= 1.1D-01, 2.5D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.116123 2 C s 129 -16.720086 6 C s
158 -16.717769 7 C s 90 14.866938 4 C s
187 14.869035 8 C s 222 13.244977 10 C s
261 13.247862 12 C s 226 -11.018053 10 C s
265 -11.016857 12 C s 93 10.588074 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.337005D-01
MO Center= 8.0D-01, -2.1D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.333986 14 C s 362 -28.332337 16 C s
90 19.270615 4 C s 187 -19.272931 8 C s
129 17.471091 6 C s 158 -17.476150 7 C s
226 -16.020881 10 C s 265 16.019980 12 C s
92 9.622891 4 C py 189 9.547643 8 C py
Vector 179 Occ=0.000000D+00 E= 7.496985D-01
MO Center= 9.2D-02, 2.1D-02, -6.6D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.437665 4 C s 183 -15.513562 8 C s
227 -4.679798 10 C px 266 4.295401 12 C px
125 -4.004065 6 C s 179 3.883393 8 C s
82 -3.808516 4 C s 300 3.806948 14 C s
358 -3.742815 16 C s 189 -3.504613 8 C py
Vector 180 Occ=0.000000D+00 E= 7.498414D-01
MO Center= -3.1D-01, 9.0D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.586697 2 C s 261 13.898034 12 C s
222 13.819551 10 C s 226 -12.388223 10 C s
265 -12.309107 12 C s 52 11.910556 2 C px
22 11.782667 1 Cl s 154 7.836807 7 C s
125 7.566768 6 C s 51 7.064711 2 C s
Vector 181 Occ=0.000000D+00 E= 7.653167D-01
MO Center= -8.9D-02, 2.7D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.798886 4 C s 183 -18.798511 8 C s
304 -12.519613 14 C s 362 12.520076 16 C s
222 -7.785726 10 C s 261 7.775583 12 C s
90 -6.012510 4 C s 187 6.013470 8 C s
92 -5.730584 4 C py 226 5.656250 10 C s
Vector 182 Occ=0.000000D+00 E= 7.695354D-01
MO Center= 4.9D-01, -5.3D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.997143 2 C s 333 17.320462 15 C s
329 -11.107574 15 C s 86 -9.856104 4 C s
183 -9.853577 8 C s 52 -6.582698 2 C px
226 -6.381735 10 C s 265 -6.377142 12 C s
22 -5.954286 1 Cl s 43 -5.687448 2 C s
Vector 183 Occ=0.000000D+00 E= 7.830118D-01
MO Center= 1.0D-01, 9.0D-02, -9.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.292297 1 Cl s 52 10.500953 2 C px
86 -8.926435 4 C s 183 -8.929280 8 C s
333 -8.598010 15 C s 300 -6.238032 14 C s
358 -6.235323 16 C s 268 5.503237 12 C pz
6 -5.014032 1 Cl s 228 -4.876781 10 C py
Vector 184 Occ=0.000000D+00 E= 7.974524D-01
MO Center= 4.9D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.826266 2 C s 329 11.840250 15 C s
333 -10.566842 15 C s 86 10.112652 4 C s
183 10.116953 8 C s 125 -9.450462 6 C s
154 -9.448370 7 C s 47 7.116689 2 C s
226 -7.057435 10 C s 265 -7.057450 12 C s
Vector 185 Occ=0.000000D+00 E= 8.033628D-01
MO Center= 3.8D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.685155 14 C s 358 -11.696691 16 C s
222 -9.707373 10 C s 261 9.704066 12 C s
125 -7.362221 6 C s 154 7.363979 7 C s
86 -5.600176 4 C s 183 5.600645 8 C s
93 4.921232 4 C pz 189 4.896179 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332230D-01
MO Center= 6.1D-01, 1.2D-02, 1.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.605144 4 C s 183 16.606723 8 C s
329 12.878516 15 C s 300 -8.648663 14 C s
358 -8.642207 16 C s 51 -6.671522 2 C s
6 6.395990 1 Cl s 222 -6.252496 10 C s
261 -6.255256 12 C s 125 -5.582825 6 C s
Vector 187 Occ=0.000000D+00 E= 8.521482D-01
MO Center= 8.4D-01, -2.6D-01, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.811300 10 C s 261 -14.796332 12 C s
125 13.861296 6 C s 154 -13.865035 7 C s
304 -4.738226 14 C s 362 4.741593 16 C s
86 4.253940 4 C s 183 -4.241588 8 C s
218 -3.533628 10 C s 257 3.530458 12 C s
Vector 188 Occ=0.000000D+00 E= 8.609937D-01
MO Center= -5.9D-01, 5.3D-02, -8.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.193555 15 C s 300 -8.121759 14 C s
358 -8.127010 16 C s 261 7.726291 12 C s
222 7.683950 10 C s 51 5.122772 2 C s
226 -4.763213 10 C s 265 -4.765708 12 C s
6 -4.243212 1 Cl s 86 3.836028 4 C s
Vector 189 Occ=0.000000D+00 E= 8.735084D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 18.877800 6 C s 154 -18.877339 7 C s
86 -6.694584 4 C s 183 6.697492 8 C s
121 -4.691586 6 C s 150 4.690367 7 C s
222 4.387021 10 C s 261 -4.382480 12 C s
127 3.149364 6 C py 157 3.113813 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.920435D-01
MO Center= -8.0D-01, 2.7D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.192334 1 Cl s 52 14.139883 2 C px
129 8.674600 6 C s 158 8.676298 7 C s
51 -8.208320 2 C s 90 -5.817397 4 C s
187 -5.817282 8 C s 86 5.053590 4 C s
183 5.057743 8 C s 6 5.016224 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.105551D-01
MO Center= 7.4D-02, -5.4D-01, 6.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.365151 6 C s 154 -13.366091 7 C s
222 8.984700 10 C s 261 -9.000909 12 C s
121 -3.660349 6 C s 150 3.658248 7 C s
88 3.035021 4 C py 186 2.840778 8 C pz
139 -2.094955 6 C dxx 168 2.085096 7 C dxx
Vector 192 Occ=0.000000D+00 E= 9.138412D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.069842 15 C s 300 -9.799010 14 C s
358 -9.799991 16 C s 222 4.612976 10 C s
261 4.578204 12 C s 325 -3.750575 15 C s
268 -3.379400 12 C pz 47 3.252129 2 C s
228 3.141707 10 C py 51 -3.098297 2 C s
Vector 193 Occ=0.000000D+00 E= 9.369622D-01
MO Center= 3.1D-01, 1.2D-02, -1.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.463561 4 C s 183 -16.460762 8 C s
222 11.337109 10 C s 261 -11.336175 12 C s
129 5.950251 6 C s 158 -5.948916 7 C s
262 5.209896 12 C px 223 -5.154813 10 C px
125 -5.023523 6 C s 154 5.026770 7 C s
Vector 194 Occ=0.000000D+00 E= 9.397625D-01
MO Center= -3.8D-01, 2.6D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.223159 2 C s 86 -11.645350 4 C s
183 -11.641942 8 C s 6 -8.559977 1 Cl s
222 6.492028 10 C s 261 6.470762 12 C s
329 -5.824647 15 C s 52 -3.890000 2 C px
43 -3.187991 2 C s 5 2.937066 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.495188D-01
MO Center= 3.4D-01, -8.2D-02, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.222321 4 C s 183 11.222641 8 C s
329 -10.902787 15 C s 300 10.783660 14 C s
358 10.774494 16 C s 47 -8.595921 2 C s
222 -6.593398 10 C s 261 -6.601145 12 C s
22 3.762458 1 Cl s 334 3.625527 15 C px
Vector 196 Occ=0.000000D+00 E= 9.505214D-01
MO Center= 1.3D+00, -1.1D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.156330 2 C s 86 -4.808110 4 C s
183 -4.808130 8 C s 333 -4.661370 15 C s
329 3.635226 15 C s 6 -3.429561 1 Cl s
90 2.844744 4 C s 187 2.841232 8 C s
22 -2.700400 1 Cl s 330 -2.692245 15 C px
Vector 197 Occ=0.000000D+00 E= 9.678883D-01
MO Center= 8.0D-01, -5.3D-02, 9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 30.518768 10 C s 261 -30.517359 12 C s
300 22.147120 14 C s 358 -22.150881 16 C s
125 7.688022 6 C s 154 -7.682235 7 C s
218 -6.963118 10 C s 257 6.962743 12 C s
226 -5.948615 10 C s 265 5.950441 12 C s
Vector 198 Occ=0.000000D+00 E= 9.880946D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.914692 2 C s 86 -8.476151 4 C s
183 -8.466088 8 C s 51 -7.915505 2 C s
22 4.775056 1 Cl s 125 4.437402 6 C s
154 4.435685 7 C s 451 -3.096095 24 H s
90 -2.890157 4 C s 187 -2.886661 8 C s
Vector 199 Occ=0.000000D+00 E= 1.004735D+00
MO Center= -3.0D-01, -1.9D-02, 8.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.965082 4 C s 183 15.955569 8 C s
51 12.892212 2 C s 47 -9.920318 2 C s
226 -9.529089 10 C s 265 -9.527439 12 C s
329 8.418768 15 C s 333 7.425051 15 C s
6 -5.089267 1 Cl s 125 -5.032491 6 C s
Vector 200 Occ=0.000000D+00 E= 1.013475D+00
MO Center= 6.3D-01, -1.2D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.672782 10 C s 261 -13.675003 12 C s
125 9.269425 6 C s 154 -9.274644 7 C s
86 -8.691637 4 C s 183 8.711230 8 C s
268 5.111045 12 C pz 228 4.818275 10 C py
300 4.420112 14 C s 358 -4.416010 16 C s
Vector 201 Occ=0.000000D+00 E= 1.043384D+00
MO Center= 7.4D-01, -2.3D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.158625 14 C s 358 9.165704 16 C s
226 -7.912220 10 C s 265 -7.914718 12 C s
22 6.677934 1 Cl s 47 6.453419 2 C s
125 5.288922 6 C s 154 5.281004 7 C s
129 5.131130 6 C s 158 5.134239 7 C s
Vector 202 Occ=0.000000D+00 E= 1.050343D+00
MO Center= -1.7D-01, -1.2D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.842189 2 C s 51 10.420188 2 C s
6 -7.578413 1 Cl s 86 -6.801988 4 C s
183 -6.797252 8 C s 226 -6.641148 10 C s
265 -6.640752 12 C s 22 -5.296924 1 Cl s
333 5.101036 15 C s 125 -4.628094 6 C s
Vector 203 Occ=0.000000D+00 E= 1.097429D+00
MO Center= 9.2D-01, -6.1D-02, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.051496 4 C s 183 -18.039943 8 C s
125 -11.839837 6 C s 154 11.836073 7 C s
222 11.816483 10 C s 261 -11.822948 12 C s
304 -8.101007 14 C s 362 8.102215 16 C s
185 5.104966 8 C py 89 5.057095 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.104904D+00
MO Center= 6.5D-01, 4.4D-02, -2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.371513 10 C s 265 10.357696 12 C s
51 -8.554932 2 C s 183 6.836803 8 C s
86 6.739388 4 C s 47 -6.330110 2 C s
222 -6.316720 10 C s 261 -6.220796 12 C s
52 -5.236252 2 C px 266 -4.352705 12 C px
Vector 205 Occ=0.000000D+00 E= 1.108052D+00
MO Center= 8.3D-01, -3.8D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.776451 2 C s 226 -5.190515 10 C s
265 -5.209967 12 C s 329 4.613475 15 C s
54 3.454866 2 C pz 333 3.206688 15 C s
53 -3.014766 2 C py 70 2.913002 3 H s
451 -2.827794 24 H s 47 -2.365447 2 C s
Vector 206 Occ=0.000000D+00 E= 1.110873D+00
MO Center= 8.6D-01, -3.8D-02, 7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 32.848525 10 C s 261 -32.861546 12 C s
86 30.556185 4 C s 183 -30.540943 8 C s
125 -18.816539 6 C s 154 18.802836 7 C s
304 -15.036379 14 C s 362 15.038467 16 C s
300 11.381948 14 C s 358 -11.395191 16 C s
Vector 207 Occ=0.000000D+00 E= 1.132236D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.141449 14 C s 358 -9.143590 16 C s
222 6.220599 10 C s 261 -6.221647 12 C s
304 -5.376186 14 C s 362 5.376670 16 C s
93 -3.853500 4 C pz 262 -3.817856 12 C px
189 -3.749142 8 C py 223 3.745009 10 C px
Vector 208 Occ=0.000000D+00 E= 1.138870D+00
MO Center= 2.5D-01, -4.8D-01, 5.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -10.123008 15 C s 300 9.619924 14 C s
358 9.606952 16 C s 125 6.928894 6 C s
154 6.943647 7 C s 51 -3.210428 2 C s
22 2.827550 1 Cl s 325 2.637957 15 C s
261 -2.505055 12 C s 222 -2.488977 10 C s
Vector 209 Occ=0.000000D+00 E= 1.159220D+00
MO Center= 8.1D-01, -4.4D-01, 5.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.431657 6 C s 154 -13.435770 7 C s
86 -10.030670 4 C s 183 10.039105 8 C s
89 -4.784413 4 C pz 185 -4.777915 8 C py
304 3.958306 14 C s 362 -3.968244 16 C s
157 3.771982 7 C pz 358 3.680493 16 C s
Vector 210 Occ=0.000000D+00 E= 1.162109D+00
MO Center= 8.6D-01, -2.1D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.650586 2 C s 226 -8.961239 10 C s
265 -8.956591 12 C s 333 4.309587 15 C s
54 3.287001 2 C pz 266 3.296218 12 C px
227 3.237690 10 C px 53 -2.814594 2 C py
90 2.714422 4 C s 187 2.711714 8 C s
Vector 211 Occ=0.000000D+00 E= 1.174714D+00
MO Center= 1.1D+00, -4.1D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.589153 14 C s 358 8.578961 16 C s
47 7.605894 2 C s 329 -3.857326 15 C s
222 -3.735816 10 C s 261 -3.752614 12 C s
125 -3.371684 6 C s 154 -3.353791 7 C s
43 -2.633137 2 C s 226 -2.608165 10 C s
Vector 212 Occ=0.000000D+00 E= 1.188695D+00
MO Center= 2.6D-01, -8.7D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.264450 6 C s 154 -4.264586 7 C s
223 4.084019 10 C px 155 -4.011538 7 C px
262 -4.000729 12 C px 126 3.883951 6 C px
184 3.315220 8 C px 87 -3.295550 4 C px
300 -3.272563 14 C s 358 3.270264 16 C s
Vector 213 Occ=0.000000D+00 E= 1.192453D+00
MO Center= 9.7D-01, -2.0D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.580661 10 C s 261 -14.573857 12 C s
86 11.227891 4 C s 183 -11.232263 8 C s
125 -11.016526 6 C s 154 11.022900 7 C s
300 10.339044 14 C s 358 -10.343708 16 C s
304 -6.075691 14 C s 362 6.077124 16 C s
Vector 214 Occ=0.000000D+00 E= 1.205004D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.426450 2 C s 226 -11.978660 10 C s
265 -11.976487 12 C s 86 -9.138937 4 C s
183 -9.145270 8 C s 333 6.451282 15 C s
222 5.510853 10 C s 261 5.499286 12 C s
300 5.242752 14 C s 358 5.238185 16 C s
Vector 215 Occ=0.000000D+00 E= 1.217880D+00
MO Center= 1.2D+00, -1.6D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.277330 10 C s 261 -23.279512 12 C s
86 14.901651 4 C s 183 -14.898055 8 C s
300 12.960266 14 C s 358 -12.963654 16 C s
125 -9.604231 6 C s 154 9.605132 7 C s
304 -7.556417 14 C s 362 7.559543 16 C s
Vector 216 Occ=0.000000D+00 E= 1.229843D+00
MO Center= 1.6D+00, -4.6D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.250957 2 C s 358 10.026958 16 C s
300 9.974315 14 C s 47 -8.791743 2 C s
226 -8.581174 10 C s 265 -8.618013 12 C s
333 7.575984 15 C s 261 -7.439737 12 C s
222 -7.378793 10 C s 183 5.144776 8 C s
Vector 217 Occ=0.000000D+00 E= 1.230211D+00
MO Center= 8.2D-01, 1.1D-01, -8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.413170 7 C s 125 7.375300 6 C s
222 4.817509 10 C s 261 -4.752492 12 C s
304 -4.183781 14 C s 362 4.188736 16 C s
129 -3.525544 6 C s 158 3.530597 7 C s
90 -3.130478 4 C s 187 3.106704 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231700D+00
MO Center= 7.6D-01, -1.4D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.409038 4 C s 183 15.392130 8 C s
51 13.060813 2 C s 222 -11.711959 10 C s
261 -11.706344 12 C s 300 8.044832 14 C s
358 8.022269 16 C s 333 6.301248 15 C s
226 -6.192394 10 C s 265 -6.180784 12 C s
Vector 219 Occ=0.000000D+00 E= 1.244041D+00
MO Center= 1.6D+00, -3.0D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.885103 15 C s 47 6.554987 2 C s
300 -6.333235 14 C s 358 -6.242790 16 C s
51 -4.567919 2 C s 332 -4.226697 15 C pz
331 3.764991 15 C py 451 -3.398725 24 H s
222 2.770896 10 C s 6 2.634258 1 Cl s
Vector 220 Occ=0.000000D+00 E= 1.244125D+00
MO Center= 6.2D-01, -3.9D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.059227 6 C s 154 15.046897 7 C s
86 14.054454 4 C s 183 -14.060576 8 C s
304 -6.597859 14 C s 362 6.421701 16 C s
261 -5.679881 12 C s 222 5.447548 10 C s
266 5.333653 12 C px 227 -5.180000 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255982D+00
MO Center= 3.1D-01, -3.0D-01, 3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.621621 6 C s 154 -14.617488 7 C s
222 -8.649238 10 C s 261 8.646166 12 C s
127 5.975170 6 C py 157 5.852031 7 C pz
86 -5.089215 4 C s 183 5.084242 8 C s
300 -3.813568 14 C s 358 3.818088 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261714D+00
MO Center= 5.3D-01, -3.1D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.170386 10 C s 261 -17.185937 12 C s
125 8.866471 6 C s 154 -8.853181 7 C s
300 7.953522 14 C s 358 -7.979269 16 C s
86 -6.797313 4 C s 183 6.774744 8 C s
90 4.837790 4 C s 187 -4.820179 8 C s
Vector 223 Occ=0.000000D+00 E= 1.263177D+00
MO Center= 7.3D-01, -1.1D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.044408 15 C s 51 7.668546 2 C s
22 -5.810230 1 Cl s 333 5.457622 15 C s
52 -4.195449 2 C px 265 -4.209572 12 C s
226 -4.179294 10 C s 54 3.973486 2 C pz
53 -3.640702 2 C py 6 -3.281159 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.280367D+00
MO Center= 2.6D-01, -3.8D-01, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.425999 4 C s 183 9.434203 8 C s
129 -6.832886 6 C s 158 -6.829754 7 C s
333 5.166598 15 C s 125 -4.299745 6 C s
154 -4.315951 7 C s 89 3.728200 4 C pz
185 -3.674423 8 C py 51 3.584987 2 C s
Vector 225 Occ=0.000000D+00 E= 1.293638D+00
MO Center= 7.5D-01, -4.4D-03, 3.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.814870 6 C s 154 -6.814893 7 C s
300 6.357116 14 C s 358 -6.352636 16 C s
222 5.280610 10 C s 261 -5.279064 12 C s
304 -4.264269 14 C s 362 4.265095 16 C s
306 -2.422558 14 C py 86 2.408162 4 C s
Vector 226 Occ=0.000000D+00 E= 1.300302D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.093274 2 C s 86 -8.038911 4 C s
183 -8.046174 8 C s 50 5.344468 2 C pz
125 4.542830 6 C s 154 4.555420 7 C s
49 -4.517250 2 C py 48 4.489760 2 C px
43 -4.031083 2 C s 185 3.344323 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313315D+00
MO Center= 5.1D-01, -3.1D-01, 3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.672518 2 C s 226 -9.959698 10 C s
265 -9.960347 12 C s 129 -6.533946 6 C s
158 -6.531874 7 C s 47 6.216144 2 C s
90 5.882131 4 C s 187 5.884817 8 C s
266 4.528399 12 C px 329 4.428639 15 C s
Vector 228 Occ=0.000000D+00 E= 1.319215D+00
MO Center= 1.1D+00, -1.4D-02, 6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.184558 10 C s 261 -8.187642 12 C s
263 -7.704244 12 C py 225 -7.501742 10 C pz
300 -6.353215 14 C s 304 -6.373712 14 C s
358 6.356631 16 C s 362 6.371031 16 C s
86 4.302477 4 C s 183 -4.311274 8 C s
Vector 229 Occ=0.000000D+00 E= 1.326381D+00
MO Center= 1.1D+00, -4.0D-01, 5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.036899 14 C s 358 9.026287 16 C s
51 8.868927 2 C s 226 -6.306583 10 C s
265 -6.307383 12 C s 329 -4.954273 15 C s
47 -4.298657 2 C s 301 -4.306271 14 C px
359 -4.309418 16 C px 125 3.972896 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326643D+00
MO Center= 9.6D-01, -1.6D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.013996 4 C s 183 -8.002540 8 C s
304 -7.383825 14 C s 362 7.388241 16 C s
222 6.927506 10 C s 261 -6.932431 12 C s
300 4.301400 14 C s 358 -4.318313 16 C s
184 -3.650232 8 C px 88 3.600645 4 C py
Vector 231 Occ=0.000000D+00 E= 1.343788D+00
MO Center= 7.0D-01, -8.6D-02, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.231189 2 C s 333 13.806162 15 C s
226 -13.225175 10 C s 265 -13.226993 12 C s
329 12.220603 15 C s 22 -8.523576 1 Cl s
47 7.742854 2 C s 52 -6.994082 2 C px
300 -6.543690 14 C s 358 -6.550607 16 C s
Vector 232 Occ=0.000000D+00 E= 1.353228D+00
MO Center= 7.0D-01, 5.7D-02, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.684374 2 C s 226 -12.074793 10 C s
265 -12.077094 12 C s 51 8.411283 2 C s
125 -4.777324 6 C s 154 -4.779995 7 C s
333 4.709387 15 C s 48 4.345865 2 C px
329 4.296510 15 C s 52 3.589836 2 C px
Vector 233 Occ=0.000000D+00 E= 1.358161D+00
MO Center= -1.7D-01, -8.4D-02, 8.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.632911 4 C s 183 -15.629748 8 C s
300 -7.949540 14 C s 358 7.955043 16 C s
189 5.151065 8 C py 93 4.990903 4 C pz
223 -4.647696 10 C px 262 4.520346 12 C px
267 -4.481851 12 C py 49 4.406193 2 C py
Vector 234 Occ=0.000000D+00 E= 1.360699D+00
MO Center= 1.7D-01, -2.8D-02, 3.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.067359 14 C s 358 4.059602 16 C s
86 3.861229 4 C s 183 -3.863445 8 C s
361 -3.073194 16 C pz 262 3.055156 12 C px
302 -2.966085 14 C py 223 -2.889649 10 C px
224 -2.849058 10 C py 132 2.718072 6 C pz
Vector 235 Occ=0.000000D+00 E= 1.378158D+00
MO Center= -1.3D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.575684 2 C s 51 -17.384957 2 C s
129 8.867653 6 C s 158 8.865754 7 C s
43 -8.407901 2 C s 86 -5.265785 4 C s
183 -5.271569 8 C s 90 -5.033622 4 C s
187 -5.033354 8 C s 64 -4.840799 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386431D+00
MO Center= 9.1D-01, 5.9D-03, 3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.846800 2 C s 300 -11.992911 14 C s
358 -12.002117 16 C s 329 10.217525 15 C s
51 7.233525 2 C s 86 -6.517981 4 C s
183 -6.472689 8 C s 129 -5.572786 6 C s
158 -5.564101 7 C s 48 5.087032 2 C px
Vector 237 Occ=0.000000D+00 E= 1.392139D+00
MO Center= 6.6D-01, -2.6D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.183668 10 C s 261 -18.153521 12 C s
86 17.668058 4 C s 183 -17.719417 8 C s
304 -13.235886 14 C s 362 13.236561 16 C s
224 -6.888235 10 C py 159 -6.573919 7 C px
264 -6.592584 12 C pz 130 6.510267 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394332D+00
MO Center= 3.7D-01, -3.5D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.897634 15 C s 300 -10.364450 14 C s
358 -10.334784 16 C s 125 -8.937469 6 C s
154 -8.919606 7 C s 86 7.111014 4 C s
183 7.012233 8 C s 226 -6.359810 10 C s
265 -6.360601 12 C s 333 6.158470 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404087D+00
MO Center= 8.6D-01, -2.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.966945 4 C s 183 -13.974183 8 C s
304 -11.716106 14 C s 362 11.714395 16 C s
90 -8.031883 4 C s 187 8.033487 8 C s
125 -6.920305 6 C s 154 6.938570 7 C s
300 -6.776964 14 C s 358 6.800615 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418722D+00
MO Center= 8.4D-01, -2.7D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.459266 4 C s 183 5.463107 8 C s
329 4.950492 15 C s 47 -4.335565 2 C s
51 -3.616695 2 C s 129 3.171126 6 C s
158 3.171734 7 C s 332 -2.975549 15 C pz
125 -2.738343 6 C s 154 -2.709677 7 C s
Vector 241 Occ=0.000000D+00 E= 1.419576D+00
MO Center= 7.6D-01, -1.2D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.121091 6 C s 154 -11.126277 7 C s
186 4.943544 8 C pz 88 4.912051 4 C py
86 4.491227 4 C s 183 -4.482948 8 C s
222 3.744140 10 C s 261 -3.743697 12 C s
155 -3.382700 7 C px 126 3.346003 6 C px
Vector 242 Occ=0.000000D+00 E= 1.433010D+00
MO Center= 5.8D-01, -7.8D-02, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.782519 10 C s 261 -9.783935 12 C s
86 -7.434061 4 C s 183 7.419797 8 C s
300 5.825486 14 C s 358 -5.815016 16 C s
125 -5.671627 6 C s 154 5.683743 7 C s
88 -5.349944 4 C py 186 -5.087596 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437604D+00
MO Center= 6.0D-01, -2.5D-02, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.692402 1 Cl s 125 5.854453 6 C s
154 5.847093 7 C s 52 5.610199 2 C px
265 -2.978153 12 C s 51 -2.962434 2 C s
226 -2.972605 10 C s 89 -2.806816 4 C pz
185 2.760595 8 C py 329 -2.614002 15 C s
Vector 244 Occ=0.000000D+00 E= 1.439929D+00
MO Center= 6.6D-01, 1.3D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.259460 2 C s 300 5.200734 14 C s
358 5.210749 16 C s 125 -4.701947 6 C s
154 -4.709290 7 C s 329 -4.400732 15 C s
43 3.224710 2 C s 47 -2.933928 2 C s
52 2.664902 2 C px 451 2.604769 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451654D+00
MO Center= 7.8D-01, -6.8D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.272407 15 C s 86 11.322210 4 C s
183 11.318344 8 C s 47 -5.749656 2 C s
334 -5.465043 15 C px 222 -5.096875 10 C s
261 -5.097361 12 C s 226 4.862600 10 C s
265 4.864787 12 C s 330 -4.479809 15 C px
Vector 246 Occ=0.000000D+00 E= 1.453886D+00
MO Center= 1.5D-01, -3.5D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -9.007910 14 C s 358 9.019779 16 C s
125 8.539708 6 C s 154 -8.529360 7 C s
157 4.257623 7 C pz 127 4.015824 6 C py
87 3.528064 4 C px 184 -3.502367 8 C px
159 3.180829 7 C px 130 -3.141063 6 C px
Vector 247 Occ=0.000000D+00 E= 1.463704D+00
MO Center= 7.5D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.604415 12 C px 227 6.520601 10 C px
92 5.791841 4 C py 190 5.698689 8 C pz
365 5.536569 16 C pz 306 5.156590 14 C py
125 4.544266 6 C s 154 -4.546047 7 C s
228 4.289315 10 C py 268 4.297443 12 C pz
Vector 248 Occ=0.000000D+00 E= 1.474543D+00
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.134543 6 C s 154 -11.146923 7 C s
159 -7.489021 7 C px 130 7.397522 6 C px
91 -5.616423 4 C px 188 5.536895 8 C px
228 -4.141718 10 C py 268 -4.020234 12 C pz
380 -3.686200 17 H s 400 3.689298 19 H s
Vector 249 Occ=0.000000D+00 E= 1.479931D+00
MO Center= 7.2D-01, -1.4D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.802800 2 C s 333 10.844818 15 C s
52 -7.063655 2 C px 22 -6.181422 1 Cl s
125 5.945317 6 C s 154 5.884730 7 C s
222 -5.146582 10 C s 261 -5.171540 12 C s
43 -4.549399 2 C s 334 -4.496517 15 C px
Vector 250 Occ=0.000000D+00 E= 1.489063D+00
MO Center= 4.4D-01, -1.7D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.072454 2 C s 226 -11.779793 10 C s
265 -11.780739 12 C s 333 11.117780 15 C s
329 9.134732 15 C s 47 8.927475 2 C s
22 -4.398650 1 Cl s 222 -4.379271 10 C s
261 -4.394016 12 C s 54 4.307552 2 C pz
Vector 251 Occ=0.000000D+00 E= 1.494041D+00
MO Center= 3.4D-01, -4.7D-02, 7.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.072729 6 C s 154 -25.082242 7 C s
222 15.244221 10 C s 261 -15.250705 12 C s
300 -14.490707 14 C s 358 14.496011 16 C s
121 -6.073745 6 C s 150 6.076319 7 C s
296 4.864335 14 C s 354 -4.864213 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495680D+00
MO Center= 6.4D-01, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.715410 4 C s 183 14.697571 8 C s
47 -10.871352 2 C s 222 -10.664796 10 C s
261 -10.695912 12 C s 129 -7.153153 6 C s
158 -7.155431 7 C s 51 5.716770 2 C s
329 -3.910454 15 C s 82 -3.489069 4 C s
Vector 253 Occ=0.000000D+00 E= 1.501610D+00
MO Center= 1.9D-01, -3.1D-01, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.453871 10 C s 261 -17.442600 12 C s
125 10.034288 6 C s 154 -10.044051 7 C s
183 -9.318141 8 C s 86 9.264371 4 C s
304 -8.723620 14 C s 362 8.713388 16 C s
224 -6.497498 10 C py 264 -6.298101 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504533D+00
MO Center= 9.4D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.956348 2 C s 22 -8.434643 1 Cl s
333 7.787585 15 C s 226 -7.687910 10 C s
265 -7.690545 12 C s 90 6.125312 4 C s
187 6.125173 8 C s 129 -5.944507 6 C s
158 -5.946566 7 C s 47 -4.928393 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516208D+00
MO Center= 4.0D-01, -1.3D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.946764 15 C s 222 9.891783 10 C s
261 9.884698 12 C s 300 -9.919335 14 C s
358 -9.911942 16 C s 329 8.078893 15 C s
52 -4.085268 2 C px 266 -3.949269 12 C px
227 -3.915126 10 C px 226 -3.878948 10 C s
Vector 256 Occ=0.000000D+00 E= 1.518858D+00
MO Center= 3.0D-01, -3.0D-01, 3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.905167 10 C s 261 -10.889000 12 C s
262 5.671653 12 C px 223 -5.511635 10 C px
304 -5.452249 14 C s 362 5.455196 16 C s
86 5.369849 4 C s 183 -5.376343 8 C s
159 -3.941030 7 C px 130 3.825672 6 C px
Vector 257 Occ=0.000000D+00 E= 1.537163D+00
MO Center= 7.5D-01, 1.8D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.253505 4 C s 183 12.243296 8 C s
300 -8.596957 14 C s 358 -8.589171 16 C s
47 7.160984 2 C s 51 -6.550270 2 C s
329 6.467906 15 C s 22 6.270236 1 Cl s
52 5.138567 2 C px 54 -4.424669 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.552205D+00
MO Center= 4.6D-01, -1.4D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.982136 10 C s 261 -14.009267 12 C s
304 -7.015449 14 C s 362 7.021325 16 C s
86 6.915234 4 C s 183 -6.920604 8 C s
185 3.138246 8 C py 89 3.067437 4 C pz
229 -2.977126 10 C pz 159 -2.906658 7 C px
Vector 259 Occ=0.000000D+00 E= 1.555616D+00
MO Center= 1.2D+00, -2.0D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.067301 2 C s 329 11.777133 15 C s
226 -10.589525 10 C s 265 -10.594844 12 C s
222 10.298671 10 C s 261 10.281504 12 C s
22 -9.632592 1 Cl s 333 7.077220 15 C s
52 -6.912983 2 C px 268 -5.903149 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.561341D+00
MO Center= 6.7D-01, -1.4D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.549028 2 C s 47 8.286554 2 C s
226 -7.417370 10 C s 265 -7.409576 12 C s
129 -6.441589 6 C s 158 -6.444628 7 C s
90 5.742355 4 C s 187 5.736300 8 C s
52 5.653021 2 C px 329 -5.664696 15 C s
Vector 261 Occ=0.000000D+00 E= 1.566604D+00
MO Center= 1.2D+00, -8.2D-03, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.738894 10 C s 261 -17.731811 12 C s
125 14.232655 6 C s 154 -14.236976 7 C s
226 -7.321629 10 C s 265 7.318237 12 C s
90 7.082443 4 C s 187 -7.088053 8 C s
300 6.725307 14 C s 358 -6.728406 16 C s
Vector 262 Occ=0.000000D+00 E= 1.573610D+00
MO Center= 1.1D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.328094 2 C s 129 -9.709691 6 C s
158 -9.705487 7 C s 333 8.815012 15 C s
334 -8.808110 15 C px 86 -5.679741 4 C s
183 -5.675995 8 C s 47 5.138727 2 C s
22 -4.820079 1 Cl s 222 -4.803763 10 C s
Vector 263 Occ=0.000000D+00 E= 1.590699D+00
MO Center= 5.8D-01, -1.6D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.493496 4 C s 183 9.490256 8 C s
22 -8.616624 1 Cl s 52 -8.460007 2 C px
333 7.165518 15 C s 47 6.857905 2 C s
334 -6.349771 15 C px 129 -4.853447 6 C s
158 -4.855795 7 C s 43 -4.690373 2 C s
Vector 264 Occ=0.000000D+00 E= 1.597538D+00
MO Center= 1.4D+00, 3.1D-02, 2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.541780 6 C s 154 -8.541548 7 C s
268 -7.184487 12 C pz 228 -7.117108 10 C py
222 -5.528318 10 C s 261 5.525632 12 C s
129 -5.413954 6 C s 158 5.421288 7 C s
90 -5.193039 4 C s 187 5.189551 8 C s
Vector 265 Occ=0.000000D+00 E= 1.610389D+00
MO Center= 2.0D-01, -3.0D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.600733 2 C s 86 -15.903482 4 C s
183 -15.904341 8 C s 300 5.253620 14 C s
358 5.251557 16 C s 329 -4.891523 15 C s
88 -4.253334 4 C py 43 -3.883652 2 C s
82 3.850237 4 C s 179 3.850476 8 C s
Vector 266 Occ=0.000000D+00 E= 1.623965D+00
MO Center= 6.7D-01, 9.5D-02, -8.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.622453 15 C s 300 -11.368736 14 C s
358 -11.361399 16 C s 125 -7.479173 6 C s
154 -7.490783 7 C s 129 -6.752154 6 C s
158 -6.743112 7 C s 51 6.344765 2 C s
47 -5.110201 2 C s 183 5.075335 8 C s
Vector 267 Occ=0.000000D+00 E= 1.625150D+00
MO Center= 7.1D-01, -6.5D-02, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.844074 10 C s 261 -13.846842 12 C s
304 -9.571899 14 C s 362 9.574317 16 C s
86 9.061226 4 C s 183 -9.039067 8 C s
125 -3.690680 6 C s 154 3.669893 7 C s
262 3.221186 12 C px 223 -3.154491 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628143D+00
MO Center= -9.7D-02, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.147041 8 C py 304 6.876485 14 C s
362 -6.876601 16 C s 93 6.794939 4 C pz
129 6.632540 6 C s 158 -6.641810 7 C s
90 6.268499 4 C s 187 -6.262342 8 C s
226 -6.198620 10 C s 265 6.195964 12 C s
Vector 269 Occ=0.000000D+00 E= 1.637481D+00
MO Center= 7.7D-01, -2.1D-01, 2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.203049 4 C s 183 13.216088 8 C s
47 -11.553091 2 C s 333 11.436017 15 C s
226 -6.922195 10 C s 265 -6.921131 12 C s
329 -5.135403 15 C s 51 4.048444 2 C s
325 3.843742 15 C s 43 3.735386 2 C s
Vector 270 Occ=0.000000D+00 E= 1.655962D+00
MO Center= 2.0D-01, -4.1D-02, 5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.815743 4 C s 183 -15.822212 8 C s
125 -10.737293 6 C s 154 10.734783 7 C s
222 -8.992257 10 C s 261 8.992048 12 C s
189 -6.445078 8 C py 93 -6.251622 4 C pz
264 4.784669 12 C pz 224 4.225311 10 C py
Vector 271 Occ=0.000000D+00 E= 1.658161D+00
MO Center= 1.5D+00, -4.5D-01, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.569838 2 C s 86 -10.037360 4 C s
183 -10.029690 8 C s 22 4.700075 1 Cl s
52 4.617060 2 C px 51 -4.384591 2 C s
329 4.136545 15 C s 129 3.644214 6 C s
158 3.642374 7 C s 440 -3.262652 23 H s
Vector 272 Occ=0.000000D+00 E= 1.667490D+00
MO Center= 6.9D-01, -1.5D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.312386 10 C s 261 -27.310387 12 C s
86 22.007497 4 C s 183 -22.008167 8 C s
304 -11.069574 14 C s 362 11.068159 16 C s
224 -5.967635 10 C py 218 -5.827809 10 C s
257 5.828008 12 C s 264 -5.604109 12 C pz
Vector 273 Occ=0.000000D+00 E= 1.672619D+00
MO Center= 8.9D-01, -1.4D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.536484 15 C s 329 8.826068 15 C s
226 -8.341066 10 C s 265 -8.339840 12 C s
86 7.238989 4 C s 183 7.236078 8 C s
129 4.586502 6 C s 158 4.587590 7 C s
300 -4.119640 14 C s 358 -4.109470 16 C s
Vector 274 Occ=0.000000D+00 E= 1.702025D+00
MO Center= 5.7D-01, -6.4D-04, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.333874 15 C s 300 -11.607604 14 C s
47 11.544807 2 C s 358 -11.287270 16 C s
226 10.573304 10 C s 265 10.457316 12 C s
154 -8.358948 7 C s 125 -8.296788 6 C s
51 -8.196191 2 C s 333 -7.549197 15 C s
Vector 275 Occ=0.000000D+00 E= 1.702338D+00
MO Center= 9.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 26.503464 10 C s 261 -26.405473 12 C s
358 -14.723888 16 C s 300 14.471683 14 C s
86 8.049615 4 C s 183 -8.078629 8 C s
268 6.794126 12 C pz 227 -6.050264 10 C px
228 6.071994 10 C py 266 5.899279 12 C px
Vector 276 Occ=0.000000D+00 E= 1.709473D+00
MO Center= -5.8D-02, -8.6D-02, 9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.524328 4 C s 183 15.509686 8 C s
329 8.364439 15 C s 22 7.542325 1 Cl s
47 -6.927197 2 C s 52 6.757613 2 C px
333 -5.187793 15 C s 82 -3.909360 4 C s
179 -3.905981 8 C s 222 3.841908 10 C s
Vector 277 Occ=0.000000D+00 E= 1.730048D+00
MO Center= 1.3D+00, -3.2D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.526057 14 C s 362 -10.525833 16 C s
222 -7.058788 10 C s 261 7.056656 12 C s
90 5.827660 4 C s 187 -5.830682 8 C s
125 3.955267 6 C s 154 -3.956625 7 C s
129 3.550080 6 C s 158 -3.545045 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740793D+00
MO Center= 4.1D-01, -6.2D-02, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.015097 6 C s 154 -11.014150 7 C s
222 -8.675407 10 C s 261 8.682035 12 C s
304 6.368086 14 C s 362 -6.369461 16 C s
86 -4.562905 4 C s 183 4.555251 8 C s
263 4.576508 12 C py 225 4.481807 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782039D+00
MO Center= 2.9D-01, -1.8D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 17.126887 2 C s 329 -13.741206 15 C s
86 -11.681681 4 C s 183 -10.773165 8 C s
261 8.323881 12 C s 358 8.340449 16 C s
300 7.763343 14 C s 222 7.702472 10 C s
330 4.539705 15 C px 50 4.459505 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782736D+00
MO Center= 4.7D-01, -6.8D-02, 8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -27.109957 8 C s 86 26.759506 4 C s
125 -22.501214 6 C s 154 22.409113 7 C s
222 18.920246 10 C s 261 -18.674181 12 C s
300 17.473706 14 C s 358 -17.196502 16 C s
304 -12.765461 14 C s 362 12.726958 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798491D+00
MO Center= -1.3D-01, -1.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.744681 4 C s 183 19.785721 8 C s
51 -17.524970 2 C s 47 -14.612425 2 C s
222 -14.304552 10 C s 261 -14.267036 12 C s
129 8.755666 6 C s 158 8.770162 7 C s
329 5.862554 15 C s 90 -5.652579 4 C s
Vector 282 Occ=0.000000D+00 E= 1.813475D+00
MO Center= 1.1D+00, -1.8D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.286004 10 C s 265 7.315251 12 C s
51 -6.493253 2 C s 183 -6.291276 8 C s
86 -6.064675 4 C s 333 -5.758538 15 C s
125 5.314568 6 C s 154 5.302398 7 C s
47 3.049463 2 C s 449 3.052804 24 H s
Vector 283 Occ=0.000000D+00 E= 1.814133D+00
MO Center= 2.6D-01, -1.8D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 22.854685 4 C s 183 -22.798124 8 C s
222 11.099575 10 C s 261 -11.099304 12 C s
304 -8.416645 14 C s 362 8.418769 16 C s
185 6.328293 8 C py 89 6.003756 4 C pz
82 -5.752503 4 C s 179 5.732351 8 C s
Vector 284 Occ=0.000000D+00 E= 1.825503D+00
MO Center= 5.4D-01, -2.4D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 36.589797 4 C s 183 -36.592826 8 C s
125 -19.888034 6 C s 154 19.891790 7 C s
222 18.185791 10 C s 261 -18.185524 12 C s
304 -15.508055 14 C s 362 15.509062 16 C s
82 -10.176735 4 C s 179 10.177391 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844991D+00
MO Center= 6.7D-01, -1.6D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.375397 14 C s 86 8.056778 4 C s
358 -8.094821 16 C s 183 7.802321 8 C s
329 6.612174 15 C s 125 -5.377950 6 C s
154 -5.120635 7 C s 333 -4.395415 15 C s
296 3.795732 14 C s 354 3.756425 16 C s
Vector 286 Occ=0.000000D+00 E= 1.845395D+00
MO Center= 6.8D-01, -1.9D-02, 4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 35.598160 10 C s 261 -35.612856 12 C s
218 -12.166221 10 C s 257 12.167956 12 C s
264 -9.686741 12 C pz 224 -9.382148 10 C py
241 -8.153685 10 C dzz 358 -8.046868 16 C s
278 7.948766 12 C dyy 280 7.899681 12 C dzz
Vector 287 Occ=0.000000D+00 E= 1.854834D+00
MO Center= 1.7D-02, 1.1D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.277473 10 C s 261 22.329867 12 C s
47 15.861737 2 C s 86 -13.115276 4 C s
183 -13.125995 8 C s 300 -11.135734 14 C s
358 -11.119797 16 C s 6 8.986403 1 Cl s
218 -7.832069 10 C s 257 -7.849511 12 C s
Vector 288 Occ=0.000000D+00 E= 1.898749D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.868808 15 C s 300 -14.355988 14 C s
358 -14.376645 16 C s 47 14.040459 2 C s
86 -9.626964 4 C s 183 -9.628211 8 C s
51 -8.981228 2 C s 125 6.190467 6 C s
154 6.167509 7 C s 325 -5.558288 15 C s
Vector 289 Occ=0.000000D+00 E= 1.903549D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.684118 10 C s 261 -21.673363 12 C s
300 15.879547 14 C s 358 -15.873294 16 C s
125 15.412298 6 C s 154 -15.427351 7 C s
296 -5.762021 14 C s 354 5.761185 16 C s
218 -5.404482 10 C s 257 5.398047 12 C s
Vector 290 Occ=0.000000D+00 E= 1.933091D+00
MO Center= 2.1D-01, 1.1D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.907480 15 C s 300 -18.263908 14 C s
358 -18.258652 16 C s 51 11.910323 2 C s
47 10.534082 2 C s 226 -8.997770 10 C s
265 -8.998858 12 C s 325 -8.849441 15 C s
6 -8.327237 1 Cl s 222 6.470788 10 C s
Vector 291 Occ=0.000000D+00 E= 1.958730D+00
MO Center= 8.8D-01, -3.8D-02, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.941385 10 C s 261 -33.936185 12 C s
86 13.186054 4 C s 183 -13.184115 8 C s
304 -11.743139 14 C s 362 11.747592 16 C s
218 -8.779743 10 C s 257 8.777975 12 C s
224 -7.295836 10 C py 236 -6.954816 10 C dxx
Vector 292 Occ=0.000000D+00 E= 1.986134D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 27.655016 4 C s 183 27.680656 8 C s
47 -14.402926 2 C s 6 11.483709 1 Cl s
329 11.289815 15 C s 82 -9.908560 4 C s
179 -9.918063 8 C s 300 -6.874443 14 C s
358 -6.880133 16 C s 185 -6.424620 8 C py
Vector 293 Occ=0.000000D+00 E= 2.003462D+00
MO Center= 3.9D-01, -1.0D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.225360 10 C s 261 -23.210805 12 C s
125 17.752625 6 C s 154 -17.745371 7 C s
300 10.492503 14 C s 358 -10.485155 16 C s
86 -9.277412 4 C s 183 9.227918 8 C s
224 -6.178813 10 C py 264 -6.038447 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017632D+00
MO Center= -7.8D-02, -5.7D-02, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 36.559185 4 C s 183 36.574692 8 C s
47 -13.829142 2 C s 82 -12.705803 4 C s
179 -12.710940 8 C s 222 -11.636682 10 C s
261 -11.668758 12 C s 185 -10.168460 8 C py
89 9.545950 4 C pz 125 -9.194709 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041814D+00
MO Center= 5.9D-02, -6.9D-02, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.409316 4 C s 183 -17.393852 8 C s
222 16.669453 10 C s 261 -16.676926 12 C s
125 -8.784168 6 C s 154 8.780631 7 C s
304 -7.997775 14 C s 362 7.999138 16 C s
185 6.546610 8 C py 89 6.202528 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.088151D+00
MO Center= 4.8D-01, -8.9D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.165802 10 C s 261 19.135494 12 C s
226 -10.236228 10 C s 265 -10.228970 12 C s
218 -8.996203 10 C s 257 -8.990210 12 C s
51 7.412582 2 C s 22 6.333117 1 Cl s
280 -6.110064 12 C dzz 6 -6.015599 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.125659D+00
MO Center= 2.5D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 44.235209 4 C s 183 -44.232723 8 C s
125 -35.135466 6 C s 154 35.136813 7 C s
222 26.474600 10 C s 261 -26.490680 12 C s
304 -19.666131 14 C s 362 19.667859 16 C s
185 12.097402 8 C py 89 11.838226 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.188460D+00
MO Center= 3.2D-01, -7.9D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.234202 6 C s 154 -10.234232 7 C s
300 9.042708 14 C s 358 -9.043986 16 C s
107 5.226782 5 H s 204 -5.226152 9 H s
200 4.087681 8 C dyy 222 3.921208 10 C s
261 -3.919689 12 C s 243 3.897409 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416478D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.972914 4 C s 183 -9.974185 8 C s
222 6.508867 10 C s 261 -6.507944 12 C s
125 -3.624839 6 C s 154 3.624529 7 C s
185 3.488236 8 C py 304 -3.381718 14 C s
362 3.382454 16 C s 89 3.345548 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452738D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.779447 2 C s 51 -3.725175 2 C s
70 -2.626291 3 H s 86 -2.616534 4 C s
183 -2.617832 8 C s 22 2.589288 1 Cl s
54 -2.373834 2 C pz 43 -2.302247 2 C s
53 2.123883 2 C py 48 1.791636 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509034D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.134328 2 C s 125 -4.028443 6 C s
154 -4.029339 7 C s 86 3.517476 4 C s
183 3.519616 8 C s 129 -2.501055 6 C s
158 -2.500288 7 C s 47 2.341849 2 C s
52 2.007918 2 C px 30 1.798939 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537997D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.477150 10 C s 261 -12.475831 12 C s
86 10.822986 4 C s 183 -10.824502 8 C s
125 5.896900 6 C s 154 -5.896741 7 C s
90 3.831684 4 C s 187 -3.831828 8 C s
129 3.570187 6 C s 158 -3.569319 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589333D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.685300 1 Cl s 52 7.687917 2 C px
129 4.708829 6 C s 158 4.708644 7 C s
51 -4.474721 2 C s 90 -2.912227 4 C s
187 -2.912553 8 C s 226 -2.661699 10 C s
265 -2.661958 12 C s 93 -2.200653 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667427D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.132859 4 C s 183 -8.133437 8 C s
185 3.616510 8 C py 89 3.508379 4 C pz
82 -2.895497 4 C s 179 2.895707 8 C s
304 -2.702797 14 C s 362 2.703346 16 C s
125 -2.010917 6 C s 154 2.010466 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736825D+00
MO Center= -1.6D+00, 4.5D-01, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.571324 2 C s 51 5.627660 2 C s
333 5.423392 15 C s 86 -5.110918 4 C s
183 -5.112409 8 C s 226 -4.894496 10 C s
265 -4.894118 12 C s 22 -4.135250 1 Cl s
43 -3.382758 2 C s 50 2.967712 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814057D+00
MO Center= -1.3D+00, 4.0D-01, -5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.506184 1 Cl s 47 4.173970 2 C s
48 3.811421 2 C px 86 -2.406144 4 C s
183 -2.406860 8 C s 43 -1.887276 2 C s
61 -1.858464 2 C dxx 329 1.819478 15 C s
333 -1.756512 15 C s 300 -1.674920 14 C s
Vector 307 Occ=0.000000D+00 E= 2.828217D+00
MO Center= -8.9D-02, -9.4D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.591759 2 C s 86 -5.327288 4 C s
183 -5.326620 8 C s 329 4.266709 15 C s
6 -4.017095 1 Cl s 125 3.402993 6 C s
154 3.403924 7 C s 300 -3.070727 14 C s
358 -3.069047 16 C s 129 -2.472906 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867868D+00
MO Center= 1.3D-01, 5.7D-02, -6.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.466826 10 C s 261 -9.473333 12 C s
300 4.764876 14 C s 358 -4.768895 16 C s
304 -3.619216 14 C s 362 3.619553 16 C s
86 3.076721 4 C s 183 -3.067807 8 C s
125 1.976117 6 C s 154 -1.976437 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872429D+00
MO Center= 3.3D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.869931 4 C s 183 3.880745 8 C s
329 3.888178 15 C s 129 -3.445823 6 C s
158 -3.444563 7 C s 222 -3.257583 10 C s
261 -3.230711 12 C s 47 -2.605568 2 C s
22 -2.562882 1 Cl s 52 -2.271317 2 C px
Vector 310 Occ=0.000000D+00 E= 2.896959D+00
MO Center= 1.4D+00, -2.5D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.030492 2 C s 329 -5.644158 15 C s
333 5.218672 15 C s 226 -4.274121 10 C s
265 -4.274592 12 C s 6 -2.594603 1 Cl s
22 -2.487812 1 Cl s 68 2.386996 3 H s
449 2.185879 24 H s 50 1.781592 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.917304D+00
MO Center= 1.4D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.072379 14 C s 358 -3.071737 16 C s
86 -2.682914 4 C s 183 2.687296 8 C s
381 -1.967887 17 H s 401 1.967111 19 H s
185 -1.598201 8 C py 125 1.553947 6 C s
154 -1.553826 7 C s 89 -1.542996 4 C pz
Vector 312 Occ=0.000000D+00 E= 2.931603D+00
MO Center= 5.6D-01, -3.7D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.786127 4 C s 183 8.785963 8 C s
47 -5.144152 2 C s 329 3.692543 15 C s
125 -2.846610 6 C s 154 -2.846178 7 C s
222 -2.507398 10 C s 261 -2.506638 12 C s
333 -2.085035 15 C s 82 -2.016682 4 C s
Vector 313 Occ=0.000000D+00 E= 2.974825D+00
MO Center= 8.7D-01, 2.8D-02, 5.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.996769 14 C s 358 -3.997669 16 C s
304 -2.651554 14 C s 362 2.651926 16 C s
267 -2.467872 12 C py 90 -2.396964 4 C s
187 2.396855 8 C s 229 -2.383795 10 C pz
222 -2.323415 10 C s 261 2.325017 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978895D+00
MO Center= 5.3D-01, -2.1D-02, 4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.894618 2 C s 333 2.804952 15 C s
48 2.438191 2 C px 222 2.263727 10 C s
261 2.260222 12 C s 68 -2.038578 3 H s
439 1.762859 23 H s 6 1.507415 1 Cl s
226 -1.460945 10 C s 265 -1.459785 12 C s
Vector 315 Occ=0.000000D+00 E= 3.009226D+00
MO Center= 8.7D-01, 4.2D-02, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.756640 14 C s 358 7.753999 16 C s
222 -5.687302 10 C s 261 -5.690711 12 C s
86 5.544795 4 C s 183 5.543530 8 C s
51 3.497726 2 C s 329 -3.453763 15 C s
129 -2.777859 6 C s 158 -2.778588 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044892D+00
MO Center= 1.7D+00, -2.8D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.369424 4 C s 183 -5.354784 8 C s
47 5.321829 2 C s 333 -5.219556 15 C s
329 -3.890834 15 C s 222 3.218618 10 C s
261 3.217189 12 C s 449 -2.964773 24 H s
419 2.937808 21 H s 459 2.933942 25 H s
Vector 317 Occ=0.000000D+00 E= 3.062085D+00
MO Center= 1.3D+00, -2.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.192798 4 C s 183 -8.197819 8 C s
125 -6.867426 6 C s 154 6.869644 7 C s
304 -4.922453 14 C s 362 4.921207 16 C s
222 -3.015353 10 C s 261 3.018721 12 C s
89 2.374146 4 C pz 429 -2.341577 22 H s
Vector 318 Occ=0.000000D+00 E= 3.083785D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.189377 4 C s 183 8.198411 8 C s
51 7.295888 2 C s 329 6.506549 15 C s
222 -5.516023 10 C s 261 -5.513603 12 C s
226 -4.406010 10 C s 265 -4.405689 12 C s
330 -4.110215 15 C px 333 3.912923 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101604D+00
MO Center= -1.8D-01, -2.5D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.731950 14 C s 358 7.734277 16 C s
329 -6.714759 15 C s 222 -5.298613 10 C s
261 -5.299161 12 C s 86 4.546294 4 C s
183 4.542115 8 C s 301 -2.120159 14 C px
359 -2.080497 16 C px 47 -1.986849 2 C s
Vector 320 Occ=0.000000D+00 E= 3.131574D+00
MO Center= 1.0D+00, -1.8D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.140282 2 C s 86 -4.854421 4 C s
183 -4.837419 8 C s 329 3.693416 15 C s
22 -3.371358 1 Cl s 129 -3.068750 6 C s
158 -3.070911 7 C s 90 2.778779 4 C s
187 2.775177 8 C s 68 2.609833 3 H s
Vector 321 Occ=0.000000D+00 E= 3.132656D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.052098 14 C s 358 -4.038465 16 C s
126 -3.528961 6 C px 155 3.522424 7 C px
379 2.568050 17 H s 399 -2.562816 19 H s
183 2.343144 8 C s 86 -2.325614 4 C s
225 1.961867 10 C pz 263 1.868898 12 C py
Vector 322 Occ=0.000000D+00 E= 3.155571D+00
MO Center= 5.6D-01, -1.1D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.383052 4 C s 183 -5.388331 8 C s
125 -4.845402 6 C s 154 4.845633 7 C s
222 4.005950 10 C s 261 -4.002496 12 C s
243 -2.656339 11 H s 282 2.655920 13 H s
389 2.643477 18 H s 409 -2.643987 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178789D+00
MO Center= 1.2D+00, -4.4D-01, 5.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.484358 2 C s 329 8.338413 15 C s
333 6.013658 15 C s 22 -4.924847 1 Cl s
222 -4.276022 10 C s 261 -4.279884 12 C s
129 -3.915107 6 C s 158 -3.916527 7 C s
226 -3.835246 10 C s 265 -3.833847 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194264D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.342021 14 C py 361 4.272706 16 C pz
300 4.234326 14 C s 358 -4.227563 16 C s
125 3.986804 6 C s 154 -3.987672 7 C s
429 3.850667 22 H s 469 -3.851093 26 H s
86 -3.020171 4 C s 183 3.024963 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218001D+00
MO Center= 1.6D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.696639 2 C s 226 -3.326607 10 C s
265 -3.326153 12 C s 86 -3.099975 4 C s
183 -3.102391 8 C s 22 -3.055707 1 Cl s
68 2.738275 3 H s 47 2.714915 2 C s
90 2.583951 4 C s 187 2.583752 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235511D+00
MO Center= 2.1D-01, -1.3D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.664464 6 C s 154 -6.666001 7 C s
86 -3.697357 4 C s 183 3.694029 8 C s
300 2.446108 14 C s 358 -2.449101 16 C s
222 -2.382428 10 C s 261 2.385604 12 C s
157 2.270109 7 C pz 127 2.160532 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260302D+00
MO Center= 6.4D-01, -1.4D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.091120 14 C s 358 6.091951 16 C s
125 5.051457 6 C s 154 5.047497 7 C s
22 4.403981 1 Cl s 86 -4.229639 4 C s
183 -4.226808 8 C s 107 -3.227258 5 H s
204 -3.228623 9 H s 89 -3.017065 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.299375D+00
MO Center= 1.0D+00, -4.6D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.524650 4 C s 183 2.520621 8 C s
51 2.230429 2 C s 300 -2.119447 14 C s
358 -2.118462 16 C s 107 2.050273 5 H s
204 2.047436 9 H s 47 1.924099 2 C s
82 -1.869772 4 C s 179 -1.867905 8 C s
Vector 329 Occ=0.000000D+00 E= 3.306654D+00
MO Center= 5.7D-01, -9.8D-03, 3.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.130238 4 C s 183 7.143855 8 C s
222 -6.266642 10 C s 261 -6.269083 12 C s
51 5.816226 2 C s 300 4.959859 14 C s
358 4.955809 16 C s 226 -4.369260 10 C s
265 -4.371034 12 C s 47 -4.236608 2 C s
Vector 330 Occ=0.000000D+00 E= 3.318048D+00
MO Center= 3.8D-01, -1.1D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.048590 4 C s 183 -9.043804 8 C s
125 -8.983207 6 C s 154 8.985943 7 C s
185 4.187013 8 C py 89 4.022185 4 C pz
155 3.655016 7 C px 126 -3.564896 6 C px
107 2.829719 5 H s 204 -2.829755 9 H s
Vector 331 Occ=0.000000D+00 E= 3.342083D+00
MO Center= -1.2D-02, -2.3D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.445422 10 C s 261 -8.440519 12 C s
86 7.995998 4 C s 183 -7.999194 8 C s
264 -4.967635 12 C pz 304 -4.759412 14 C s
362 4.760587 16 C s 224 -4.713530 10 C py
389 4.624117 18 H s 409 -4.626194 20 H s
Vector 332 Occ=0.000000D+00 E= 3.365181D+00
MO Center= 2.6D-01, 1.8D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.929496 10 C s 265 5.928336 12 C s
51 -5.054001 2 C s 333 -4.335012 15 C s
47 -4.029998 2 C s 222 3.880868 10 C s
261 3.884388 12 C s 329 -2.519782 15 C s
300 -2.222090 14 C s 358 -2.222261 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382067D+00
MO Center= -1.8D-01, -1.9D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.017159 15 C s 47 5.520959 2 C s
300 -5.356619 14 C s 358 -5.355966 16 C s
86 -2.955117 4 C s 183 -2.944954 8 C s
222 2.682798 10 C s 261 2.689091 12 C s
125 2.620585 6 C s 154 2.614793 7 C s
Vector 334 Occ=0.000000D+00 E= 3.393084D+00
MO Center= 9.6D-01, -4.2D-02, 9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.008061 10 C s 261 -5.002767 12 C s
264 -4.597040 12 C pz 224 -4.332960 10 C py
243 3.741740 11 H s 282 -3.735592 13 H s
304 -3.257244 14 C s 362 3.257420 16 C s
86 2.861062 4 C s 183 -2.865314 8 C s
Vector 335 Occ=0.000000D+00 E= 3.399721D+00
MO Center= 5.4D-01, -2.9D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.971448 15 C s 47 2.641188 2 C s
439 2.512476 23 H s 125 2.277680 6 C s
154 2.256874 7 C s 330 -2.199138 15 C px
282 -1.941370 13 H s 243 -1.931077 11 H s
325 -1.839290 15 C s 389 1.823423 18 H s
Vector 336 Occ=0.000000D+00 E= 3.414284D+00
MO Center= -1.7D-01, -1.4D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.397572 4 C s 183 -16.399821 8 C s
222 12.560960 10 C s 261 -12.562197 12 C s
125 -10.124572 6 C s 154 10.128805 7 C s
304 -7.342069 14 C s 362 7.342779 16 C s
185 6.434966 8 C py 89 6.257208 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.442982D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.806144 24 H s 334 -1.776507 15 C px
329 -1.746771 15 C s 451 -1.675480 24 H s
68 1.627302 3 H s 330 1.622034 15 C px
51 -1.558038 2 C s 86 -1.550802 4 C s
183 -1.547220 8 C s 125 1.445887 6 C s
Vector 338 Occ=0.000000D+00 E= 3.448393D+00
MO Center= 1.4D+00, -2.4D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.316365 15 C s 300 -4.880099 14 C s
358 -4.879284 16 C s 47 3.048546 2 C s
222 2.399407 10 C s 261 2.394640 12 C s
303 -2.056114 14 C pz 360 2.030036 16 C py
451 -1.924815 24 H s 51 -1.878431 2 C s
Vector 339 Occ=0.000000D+00 E= 3.451611D+00
MO Center= 7.9D-01, -2.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.492702 4 C s 183 -2.491172 8 C s
185 2.352059 8 C py 107 2.140112 5 H s
89 2.129400 4 C pz 204 -2.139563 9 H s
263 -1.641769 12 C py 267 1.640251 12 C py
188 -1.536562 8 C px 229 1.538819 10 C pz
Vector 340 Occ=0.000000D+00 E= 3.469269D+00
MO Center= 9.4D-01, -6.2D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.125275 10 C s 261 -9.103201 12 C s
86 5.510187 4 C s 183 -5.505122 8 C s
300 5.443510 14 C s 358 -5.447575 16 C s
224 -3.499675 10 C py 264 -3.514124 12 C pz
185 3.036772 8 C py 89 2.836929 4 C pz
Vector 341 Occ=0.000000D+00 E= 3.469492D+00
MO Center= 2.9D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.872886 2 C s 226 -4.333734 10 C s
265 -4.316399 12 C s 47 4.181596 2 C s
333 2.552491 15 C s 261 -2.427751 12 C s
222 -2.361499 10 C s 87 1.821133 4 C px
184 1.807115 8 C px 54 1.762046 2 C pz
Vector 342 Occ=0.000000D+00 E= 3.494855D+00
MO Center= 3.2D-01, 1.9D-04, 1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.629559 2 C s 226 -4.840156 10 C s
265 -4.841292 12 C s 47 -4.348531 2 C s
333 3.742972 15 C s 329 3.120815 15 C s
129 -3.077201 6 C s 158 -3.073792 7 C s
90 2.790839 4 C s 187 2.792123 8 C s
Vector 343 Occ=0.000000D+00 E= 3.518420D+00
MO Center= 9.2D-01, -2.6D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.900932 4 C s 183 -19.907979 8 C s
222 13.549639 10 C s 261 -13.547009 12 C s
125 -12.014922 6 C s 154 12.017897 7 C s
304 -9.258169 14 C s 362 9.257691 16 C s
300 -6.349596 14 C s 358 6.354945 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536044D+00
MO Center= -1.7D-01, 2.4D-02, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.524400 4 C s 183 -6.507898 8 C s
125 -6.023276 6 C s 154 6.015786 7 C s
222 3.400665 10 C s 261 -3.404808 12 C s
88 2.620117 4 C py 127 -2.561051 6 C py
186 2.518266 8 C pz 93 2.354080 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.537428D+00
MO Center= 1.6D+00, -4.8D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.622412 4 C s 183 5.615678 8 C s
300 -4.309250 14 C s 358 -4.295328 16 C s
226 3.274991 10 C s 265 3.270941 12 C s
51 -3.247506 2 C s 52 -3.260700 2 C px
185 -3.170398 8 C py 266 -3.125895 12 C px
Vector 346 Occ=0.000000D+00 E= 3.552241D+00
MO Center= 3.2D-01, -3.1D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.083687 15 C s 86 4.342894 4 C s
183 4.355694 8 C s 300 -3.942205 14 C s
358 -3.944883 16 C s 47 -3.406327 2 C s
125 -3.413824 6 C s 154 -3.420879 7 C s
51 1.923974 2 C s 185 -1.924704 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578700D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.669405 4 C s 183 6.661437 8 C s
329 5.277659 15 C s 300 -3.121450 14 C s
358 -3.120498 16 C s 47 -2.886635 2 C s
82 -2.287066 4 C s 179 -2.285793 8 C s
379 2.077333 17 H s 399 2.077752 19 H s
Vector 348 Occ=0.000000D+00 E= 3.593129D+00
MO Center= 9.9D-01, 1.4D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.685056 4 C s 183 -14.682517 8 C s
222 11.396372 10 C s 261 -11.392076 12 C s
304 -6.229946 14 C s 362 6.230077 16 C s
125 -5.731519 6 C s 154 5.726821 7 C s
129 4.407249 6 C s 158 -4.416256 7 C s
Vector 349 Occ=0.000000D+00 E= 3.601488D+00
MO Center= 1.4D+00, -1.8D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.304622 4 C s 183 -9.306288 8 C s
222 7.940609 10 C s 261 -7.940472 12 C s
304 -5.035572 14 C s 362 5.036827 16 C s
185 3.909526 8 C py 89 3.738015 4 C pz
225 2.886992 10 C pz 82 -2.817204 4 C s
Vector 350 Occ=0.000000D+00 E= 3.603420D+00
MO Center= -1.3D-02, -1.1D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.438617 2 C s 226 -4.991897 10 C s
265 -4.994299 12 C s 129 -4.703527 6 C s
158 -4.697304 7 C s 333 3.047083 15 C s
183 2.331584 8 C s 186 2.341850 8 C pz
86 2.318512 4 C s 88 -2.203642 4 C py
Vector 351 Occ=0.000000D+00 E= 3.621359D+00
MO Center= -1.7D-01, 4.6D-02, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.166583 10 C s 261 -3.169638 12 C s
125 -2.686911 6 C s 154 2.691281 7 C s
93 -2.288634 4 C pz 88 -2.214291 4 C py
186 -2.222559 8 C pz 184 2.199550 8 C px
189 -2.172980 8 C py 87 -2.139980 4 C px
Vector 352 Occ=0.000000D+00 E= 3.644188D+00
MO Center= 8.0D-01, -2.1D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.844786 10 C s 261 -4.798187 12 C s
154 -3.863750 7 C s 125 3.808626 6 C s
358 -3.726734 16 C s 300 3.673062 14 C s
429 -2.042679 22 H s 469 2.044073 26 H s
155 -1.993412 7 C px 126 1.898740 6 C px
Vector 353 Occ=0.000000D+00 E= 3.644998D+00
MO Center= 3.9D-01, -5.5D-02, 8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -8.247286 4 C s 183 -8.220143 8 C s
47 7.934267 2 C s 51 -6.582369 2 C s
329 -5.405301 15 C s 300 2.534165 14 C s
330 2.485267 15 C px 89 -2.460391 4 C pz
185 2.464750 8 C py 358 2.450417 16 C s
Vector 354 Occ=0.000000D+00 E= 3.655501D+00
MO Center= 3.6D-01, -3.5D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.644734 4 C s 183 -14.665915 8 C s
125 -9.778050 6 C s 154 9.780322 7 C s
185 5.874190 8 C py 89 5.722104 4 C pz
129 5.307949 6 C s 158 -5.306431 7 C s
222 3.656034 10 C s 261 -3.644310 12 C s
Vector 355 Occ=0.000000D+00 E= 3.665053D+00
MO Center= 4.7D-01, -9.2D-02, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.177220 4 C s 183 10.163950 8 C s
222 -9.198741 10 C s 261 -9.204533 12 C s
47 -7.864790 2 C s 300 4.277717 14 C s
358 4.270191 16 C s 264 -3.477041 12 C pz
185 -3.220790 8 C py 224 3.197577 10 C py
Vector 356 Occ=0.000000D+00 E= 3.666643D+00
MO Center= 6.9D-01, 3.4D-02, -9.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.980966 2 C s 329 -4.735770 15 C s
300 4.266173 14 C s 358 4.266312 16 C s
330 2.291400 15 C px 129 2.178895 6 C s
158 2.177159 7 C s 22 1.903120 1 Cl s
51 -1.775326 2 C s 48 1.737663 2 C px
Vector 357 Occ=0.000000D+00 E= 3.680678D+00
MO Center= 1.9D-01, -2.6D-02, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.257128 4 C s 183 -6.255636 8 C s
49 2.182903 2 C py 50 1.913888 2 C pz
88 1.872411 4 C py 186 1.789214 8 C pz
222 -1.524875 10 C s 261 1.521147 12 C s
429 1.436545 22 H s 469 -1.435524 26 H s
Vector 358 Occ=0.000000D+00 E= 3.693461D+00
MO Center= 3.3D-01, -1.9D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.566116 10 C s 261 -8.559908 12 C s
304 -3.823172 14 C s 362 3.824554 16 C s
300 3.532461 14 C s 358 -3.534827 16 C s
125 -2.396788 6 C s 154 2.407413 7 C s
361 2.405537 16 C pz 302 2.316834 14 C py
Vector 359 Occ=0.000000D+00 E= 3.696686D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.469879 10 C s 261 -8.498934 12 C s
183 5.681891 8 C s 86 -5.492246 4 C s
300 4.815195 14 C s 358 -4.784095 16 C s
264 -4.730592 12 C pz 224 -4.639308 10 C py
154 -4.375828 7 C s 125 4.341649 6 C s
Vector 360 Occ=0.000000D+00 E= 3.697182D+00
MO Center= 5.5D-01, -2.3D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.819424 4 C s 183 12.715664 8 C s
47 -10.054166 2 C s 329 -6.888627 15 C s
185 -4.382873 8 C py 226 4.153828 10 C s
265 4.148446 12 C s 51 -4.032940 2 C s
89 3.988610 4 C pz 88 3.749938 4 C py
Vector 361 Occ=0.000000D+00 E= 3.709564D+00
MO Center= 4.0D-01, 7.4D-02, -6.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.539896 2 C s 86 6.103234 4 C s
183 6.116861 8 C s 329 4.945236 15 C s
222 -4.638690 10 C s 261 -4.651834 12 C s
333 4.073676 15 C s 226 -3.046882 10 C s
265 -3.048354 12 C s 82 -2.702697 4 C s
Vector 362 Occ=0.000000D+00 E= 3.723958D+00
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.371691 10 C s 261 3.376189 12 C s
330 3.286602 15 C px 47 -2.492548 2 C s
218 -2.498943 10 C s 257 -2.499581 12 C s
334 2.395658 15 C px 243 2.273621 11 H s
282 2.274049 13 H s 359 -2.234404 16 C px
Vector 363 Occ=0.000000D+00 E= 3.739443D+00
MO Center= 6.3D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.588033 4 C s 183 -5.569096 8 C s
125 5.355772 6 C s 154 -5.365544 7 C s
222 3.838481 10 C s 261 -3.845471 12 C s
223 -3.616189 10 C px 262 3.623138 12 C px
419 1.995615 21 H s 459 -1.997825 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753171D+00
MO Center= 1.2D+00, -2.6D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.062335 4 C s 183 15.053277 8 C s
222 -8.582124 10 C s 261 -8.591281 12 C s
329 6.646719 15 C s 125 -6.284496 6 C s
154 -6.267618 7 C s 47 -6.063173 2 C s
185 -5.868310 8 C py 89 5.662709 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.773390D+00
MO Center= 4.1D-01, -3.1D-02, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.457792 4 C s 183 -18.474544 8 C s
222 15.516259 10 C s 261 -15.507393 12 C s
304 -9.390293 14 C s 362 9.393178 16 C s
125 -9.244488 6 C s 154 9.250895 7 C s
185 6.292550 8 C py 89 5.894702 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.781450D+00
MO Center= 7.0D-01, 5.3D-02, -3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.321545 2 C s 129 -2.588733 6 C s
158 -2.592649 7 C s 47 2.351035 2 C s
65 -2.122524 2 C dyz 268 -2.092917 12 C pz
228 2.017374 10 C py 22 -1.797694 1 Cl s
52 -1.650433 2 C px 68 -1.607060 3 H s
Vector 367 Occ=0.000000D+00 E= 3.797427D+00
MO Center= 4.4D-01, -9.8D-02, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.153000 2 C s 86 4.395958 4 C s
183 4.409040 8 C s 329 4.063367 15 C s
222 -3.562669 10 C s 261 -3.554672 12 C s
300 -2.781389 14 C s 358 -2.777635 16 C s
52 -2.334261 2 C px 89 2.300789 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.810763D+00
MO Center= 8.7D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.244826 6 C s 154 -6.244433 7 C s
86 -5.551723 4 C s 183 5.545063 8 C s
155 -3.325488 7 C px 126 3.261340 6 C px
304 2.481431 14 C s 362 -2.482670 16 C s
229 2.259170 10 C pz 267 2.064916 12 C py
Vector 369 Occ=0.000000D+00 E= 3.826631D+00
MO Center= 1.2D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.468904 4 C s 183 5.462944 8 C s
329 -4.277262 15 C s 300 2.747494 14 C s
358 2.745308 16 C s 52 2.664919 2 C px
22 2.427293 1 Cl s 218 -1.976699 10 C s
257 -1.975378 12 C s 330 1.928051 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855223D+00
MO Center= 7.5D-02, -1.2D-02, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.908712 2 C s 226 -4.083474 10 C s
265 -4.082779 12 C s 333 3.386527 15 C s
51 2.853265 2 C s 183 -2.576541 8 C s
86 -2.562049 4 C s 50 2.436623 2 C pz
49 -2.139799 2 C py 185 1.950756 8 C py
Vector 371 Occ=0.000000D+00 E= 3.868307D+00
MO Center= 1.1D+00, -2.0D-01, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.345286 4 C s 183 -3.353727 8 C s
222 3.003467 10 C s 261 -2.998988 12 C s
304 -1.820947 14 C s 362 1.821809 16 C s
121 1.659062 6 C s 150 -1.658319 7 C s
389 -1.646151 18 H s 409 1.645582 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876152D+00
MO Center= 6.2D-01, -1.9D-02, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.661575 4 C s 183 -4.661200 8 C s
300 -2.668215 14 C s 358 2.672492 16 C s
125 -2.584827 6 C s 154 2.585078 7 C s
222 -2.576093 10 C s 261 2.575057 12 C s
304 -2.379919 14 C s 362 2.379609 16 C s
Vector 373 Occ=0.000000D+00 E= 3.887196D+00
MO Center= 5.7D-01, -3.5D-02, 6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.063790 6 C s 154 -3.070881 7 C s
155 -2.358924 7 C px 126 2.339886 6 C px
222 -2.149051 10 C s 261 2.128828 12 C s
86 2.047919 4 C s 88 2.003505 4 C py
183 -2.003578 8 C s 379 -1.915489 17 H s
Vector 374 Occ=0.000000D+00 E= 3.890806D+00
MO Center= 2.6D-01, -1.2D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.693182 4 C s 183 10.697621 8 C s
47 -7.223602 2 C s 226 5.854279 10 C s
265 5.850748 12 C s 333 -5.338698 15 C s
222 -4.373312 10 C s 261 -4.383355 12 C s
22 4.111884 1 Cl s 51 -3.747126 2 C s
Vector 375 Occ=0.000000D+00 E= 3.896987D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.470584 2 C s 300 6.082472 14 C s
358 6.077338 16 C s 222 -5.161768 10 C s
261 -5.181544 12 C s 329 -4.196223 15 C s
22 2.184756 1 Cl s 218 2.070709 10 C s
257 2.074040 12 C s 48 1.998712 2 C px
Vector 376 Occ=0.000000D+00 E= 3.906013D+00
MO Center= 4.2D-01, -2.5D-01, 3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.595748 4 C s 183 -11.598676 8 C s
125 -7.449148 6 C s 154 7.435114 7 C s
222 6.670174 10 C s 261 -6.645534 12 C s
185 4.863800 8 C py 89 4.615296 4 C pz
129 4.306561 6 C s 158 -4.313871 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911936D+00
MO Center= -7.5D-02, 1.8D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.266497 2 C s 226 -6.982168 10 C s
265 -6.995695 12 C s 333 5.022683 15 C s
54 2.987635 2 C pz 22 -2.945728 1 Cl s
53 -2.656481 2 C py 47 -2.395727 2 C s
187 2.293104 8 C s 43 2.274321 2 C s
Vector 378 Occ=0.000000D+00 E= 3.935707D+00
MO Center= 7.0D-01, -2.7D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.695889 6 C s 154 -10.697557 7 C s
86 -7.582823 4 C s 183 7.581019 8 C s
304 5.218436 14 C s 362 -5.219458 16 C s
185 -3.642156 8 C py 89 -3.505448 4 C pz
222 -2.497332 10 C s 261 2.493648 12 C s
Vector 379 Occ=0.000000D+00 E= 3.952994D+00
MO Center= 7.4D-01, -3.0D-01, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.104168 2 C s 51 2.463329 2 C s
333 2.392203 15 C s 86 -2.180497 4 C s
183 -2.170917 8 C s 43 -2.133899 2 C s
50 1.974337 2 C pz 226 -1.832026 10 C s
265 -1.827499 12 C s 49 -1.740325 2 C py
Vector 380 Occ=0.000000D+00 E= 3.960024D+00
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.700975 10 C s 261 -10.702258 12 C s
125 5.356465 6 C s 154 -5.352250 7 C s
300 3.689922 14 C s 358 -3.692204 16 C s
86 -3.075995 4 C s 183 3.085403 8 C s
224 -3.003180 10 C py 264 -2.978954 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.975436D+00
MO Center= 3.9D-01, -2.6D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.793470 6 C s 154 -4.802766 7 C s
47 4.695115 2 C s 329 3.587433 15 C s
300 -2.749034 14 C s 358 -2.747438 16 C s
68 -2.599109 3 H s 86 2.270532 4 C s
183 2.279729 8 C s 185 -2.247144 8 C py
Vector 382 Occ=0.000000D+00 E= 3.987557D+00
MO Center= 6.9D-01, -4.6D-02, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.257020 6 C s 154 -5.250746 7 C s
86 -4.559091 4 C s 183 4.559269 8 C s
222 -2.751697 10 C s 261 2.748134 12 C s
300 -2.273274 14 C s 358 2.275361 16 C s
129 -2.258968 6 C s 158 2.256854 7 C s
Vector 383 Occ=0.000000D+00 E= 3.993012D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.316555 4 C s 183 -16.323176 8 C s
222 12.438559 10 C s 261 -12.434135 12 C s
125 -8.982479 6 C s 154 8.980712 7 C s
129 5.315988 6 C s 158 -5.317464 7 C s
82 -4.980277 4 C s 179 4.982075 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007838D+00
MO Center= 8.1D-01, -1.2D-02, 4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.399616 4 C s 183 13.404879 8 C s
47 -8.399631 2 C s 51 5.962297 2 C s
329 5.862114 15 C s 82 -4.352859 4 C s
179 -4.353502 8 C s 185 -3.560218 8 C py
89 3.364901 4 C pz 200 -3.143631 8 C dyy
Vector 385 Occ=0.000000D+00 E= 4.024720D+00
MO Center= 4.5D-01, -2.1D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.350092 4 C s 183 -14.302871 8 C s
261 -8.033857 12 C s 222 7.988382 10 C s
125 -6.617091 6 C s 154 6.621110 7 C s
185 5.442387 8 C py 89 5.131136 4 C pz
158 -4.996461 7 C s 129 4.964245 6 C s
Vector 386 Occ=0.000000D+00 E= 4.025081D+00
MO Center= 1.1D+00, -5.8D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.659933 2 C s 222 -3.113733 10 C s
261 -3.013320 12 C s 47 -2.442153 2 C s
129 -2.393059 6 C s 158 -2.330095 7 C s
183 2.146777 8 C s 86 1.968312 4 C s
439 -1.814056 23 H s 187 1.778423 8 C s
Vector 387 Occ=0.000000D+00 E= 4.046673D+00
MO Center= 1.2D+00, -1.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.867335 8 C s 86 7.683871 4 C s
261 -3.442677 12 C s 222 -3.384045 10 C s
47 -2.741255 2 C s 52 -2.653107 2 C px
179 -2.637330 8 C s 22 -2.584120 1 Cl s
82 -2.562305 4 C s 68 2.539648 3 H s
Vector 388 Occ=0.000000D+00 E= 4.047177D+00
MO Center= 6.2D-01, -3.5D-01, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.306957 4 C s 183 -13.183819 8 C s
185 6.435421 8 C py 89 6.043215 4 C pz
82 -5.372602 4 C s 179 5.328961 8 C s
125 -4.818203 6 C s 154 4.798883 7 C s
300 -4.671617 14 C s 358 4.645505 16 C s
Vector 389 Occ=0.000000D+00 E= 4.058276D+00
MO Center= 8.5D-01, -3.3D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.408860 4 C s 183 12.425268 8 C s
82 -5.120705 4 C s 179 -5.127820 8 C s
22 -4.503573 1 Cl s 185 -4.521021 8 C py
52 -4.282799 2 C px 89 4.257138 4 C pz
333 4.257701 15 C s 47 -3.798435 2 C s
Vector 390 Occ=0.000000D+00 E= 4.071234D+00
MO Center= 8.9D-01, -1.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.317277 4 C s 183 9.315071 8 C s
333 3.821667 15 C s 47 -3.354992 2 C s
185 -3.320427 8 C py 300 -3.232065 14 C s
358 -3.231499 16 C s 89 3.148425 4 C pz
125 -3.058686 6 C s 154 -3.058672 7 C s
Vector 391 Occ=0.000000D+00 E= 4.095157D+00
MO Center= 1.2D+00, -4.5D-01, 5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.603110 4 C s 183 -11.609793 8 C s
222 7.851687 10 C s 261 -7.846717 12 C s
129 4.424121 6 C s 158 -4.424499 7 C s
185 4.414477 8 C py 89 4.028020 4 C pz
88 3.570920 4 C py 82 -3.357511 4 C s
Vector 392 Occ=0.000000D+00 E= 4.101049D+00
MO Center= 1.2D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.745315 15 C s 51 3.891971 2 C s
22 -3.426668 1 Cl s 86 -3.332787 4 C s
183 -3.309362 8 C s 52 -3.083919 2 C px
439 2.940950 23 H s 226 -2.699704 10 C s
265 -2.707158 12 C s 330 -2.381516 15 C px
Vector 393 Occ=0.000000D+00 E= 4.126611D+00
MO Center= 3.7D-01, -3.7D-01, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.477014 4 C s 183 -14.491610 8 C s
222 7.676424 10 C s 261 -7.672548 12 C s
304 -7.446886 14 C s 362 7.447313 16 C s
125 -7.232867 6 C s 154 7.235296 7 C s
89 5.372529 4 C pz 185 5.383047 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129063D+00
MO Center= -2.7D-01, -3.3D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.089821 4 C s 183 9.101467 8 C s
47 -6.733063 2 C s 329 4.417872 15 C s
82 -2.933690 4 C s 179 -2.937392 8 C s
300 -2.924890 14 C s 358 -2.929335 16 C s
333 2.813960 15 C s 185 -2.652343 8 C py
Vector 395 Occ=0.000000D+00 E= 4.140250D+00
MO Center= 3.7D-01, -2.8D-01, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.231760 4 C s 183 -4.221184 8 C s
222 3.311708 10 C s 261 -3.315023 12 C s
304 -3.212600 14 C s 362 3.213381 16 C s
300 -2.649672 14 C s 358 2.646042 16 C s
130 -2.597300 6 C px 125 2.572964 6 C s
Vector 396 Occ=0.000000D+00 E= 4.148615D+00
MO Center= 7.5D-01, 5.4D-02, -2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.858572 2 C s 86 -4.966797 4 C s
183 -4.958692 8 C s 329 -4.666050 15 C s
300 3.827528 14 C s 358 3.828669 16 C s
332 1.439550 15 C pz 88 -1.399739 4 C py
129 -1.307418 6 C s 82 1.297441 4 C s
Vector 397 Occ=0.000000D+00 E= 4.162502D+00
MO Center= 1.4D+00, -1.4D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.714572 4 C s 183 2.712766 8 C s
107 2.289970 5 H s 204 2.289712 9 H s
82 -1.818212 4 C s 179 -1.818146 8 C s
200 -1.595731 8 C dyy 105 -1.521426 4 C dzz
329 -1.506429 15 C s 68 1.349390 3 H s
Vector 398 Occ=0.000000D+00 E= 4.167970D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.128155 10 C s 261 -8.122115 12 C s
304 -3.198836 14 C s 362 3.200389 16 C s
300 2.984106 14 C s 358 -2.988369 16 C s
183 -2.425127 8 C s 86 2.411473 4 C s
264 -2.278050 12 C pz 224 -2.216368 10 C py
Vector 399 Occ=0.000000D+00 E= 4.173731D+00
MO Center= 1.2D+00, -2.0D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.578205 4 C s 183 -3.577147 8 C s
222 2.688261 10 C s 261 -2.685241 12 C s
185 2.524842 8 C py 89 2.474019 4 C pz
129 2.375764 6 C s 158 -2.378437 7 C s
226 -2.212075 10 C s 265 2.207399 12 C s
Vector 400 Occ=0.000000D+00 E= 4.185098D+00
MO Center= 7.8D-01, -9.3D-02, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.900543 10 C s 261 -12.901556 12 C s
304 -6.461094 14 C s 362 6.462012 16 C s
86 6.292985 4 C s 183 -6.293153 8 C s
224 -4.503610 10 C py 264 -4.517239 12 C pz
218 -3.249805 10 C s 257 3.251126 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198556D+00
MO Center= 9.1D-01, -1.0D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -8.423334 8 C s 86 8.374600 4 C s
125 -6.443072 6 C s 154 6.452821 7 C s
185 3.863977 8 C py 89 3.804916 4 C pz
82 -3.476552 4 C s 179 3.493702 8 C s
300 -3.299442 14 C s 358 3.275230 16 C s
Vector 402 Occ=0.000000D+00 E= 4.200020D+00
MO Center= 6.4D-01, -3.1D-01, 3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.698409 2 C s 226 -5.853167 10 C s
265 -5.855037 12 C s 47 4.723384 2 C s
86 -4.018844 4 C s 183 -3.890852 8 C s
329 3.635253 15 C s 52 3.601498 2 C px
48 3.154399 2 C px 22 2.705066 1 Cl s
Vector 403 Occ=0.000000D+00 E= 4.202195D+00
MO Center= 3.8D-01, -1.3D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -2.840668 14 C s 358 -2.854707 16 C s
329 2.776234 15 C s 222 2.680885 10 C s
261 2.677203 12 C s 126 -2.137533 6 C px
155 -2.133293 7 C px 154 -2.052744 7 C s
125 -2.028125 6 C s 22 -1.919594 1 Cl s
Vector 404 Occ=0.000000D+00 E= 4.229700D+00
MO Center= 5.0D-02, -2.5D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.186014 10 C s 265 4.186323 12 C s
51 -3.729945 2 C s 333 -3.147448 15 C s
329 2.188398 15 C s 222 1.958356 10 C s
261 1.961157 12 C s 47 1.909426 2 C s
107 1.784775 5 H s 204 1.786143 9 H s
Vector 405 Occ=0.000000D+00 E= 4.234221D+00
MO Center= 1.2D+00, -2.7D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.860081 4 C s 183 -10.898215 8 C s
125 -7.170919 6 C s 154 7.159167 7 C s
185 5.281759 8 C py 222 5.212628 10 C s
304 -5.228088 14 C s 362 5.231130 16 C s
261 -5.181945 12 C s 89 5.024351 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.239820D+00
MO Center= 5.1D-01, -1.2D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.282345 2 C s 86 -6.598516 4 C s
183 -6.537940 8 C s 261 4.651342 12 C s
222 4.619657 10 C s 88 -2.535104 4 C py
186 2.342498 8 C pz 158 2.007193 7 C s
129 1.992652 6 C s 82 1.955476 4 C s
Vector 407 Occ=0.000000D+00 E= 4.276856D+00
MO Center= 9.1D-01, 3.3D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.204671 14 C s 358 5.208378 16 C s
47 -3.372948 2 C s 222 -3.115859 10 C s
261 -3.118998 12 C s 301 -2.843331 14 C px
359 -2.840178 16 C px 329 -2.407627 15 C s
107 -2.358050 5 H s 204 -2.364919 9 H s
Vector 408 Occ=0.000000D+00 E= 4.279784D+00
MO Center= 7.3D-01, -6.9D-01, 8.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.818116 4 C s 183 -7.808574 8 C s
222 -5.875749 10 C s 261 5.874546 12 C s
125 -5.404334 6 C s 154 5.426336 7 C s
82 -3.150255 4 C s 179 3.145413 8 C s
300 -2.882706 14 C s 358 2.894001 16 C s
Vector 409 Occ=0.000000D+00 E= 4.280903D+00
MO Center= 4.8D-01, 4.6D-01, -5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.223492 2 C s 125 -4.286883 6 C s
154 -4.245835 7 C s 51 3.519132 2 C s
86 3.447039 4 C s 183 3.390409 8 C s
89 2.322445 4 C pz 43 -2.180826 2 C s
185 -2.175769 8 C py 48 2.018688 2 C px
Vector 410 Occ=0.000000D+00 E= 4.290073D+00
MO Center= 9.3D-01, -5.8D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.528348 4 C s 183 14.520090 8 C s
329 -14.444979 15 C s 222 -10.602311 10 C s
261 -10.608706 12 C s 47 -9.953090 2 C s
300 9.408372 14 C s 358 9.411434 16 C s
330 5.019808 15 C px 325 4.849178 15 C s
Vector 411 Occ=0.000000D+00 E= 4.294596D+00
MO Center= -9.6D-03, -1.0D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.824023 4 C s 183 -10.848556 8 C s
300 -6.454321 14 C s 358 6.440669 16 C s
222 -6.249531 10 C s 261 6.265009 12 C s
88 4.440110 4 C py 82 -4.051973 4 C s
179 4.060614 8 C s 186 3.976076 8 C pz
Vector 412 Occ=0.000000D+00 E= 4.319360D+00
MO Center= 6.2D-01, -1.8D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.553046 6 C s 154 -5.555253 7 C s
300 -4.511946 14 C s 358 4.515775 16 C s
155 -2.902335 7 C px 126 2.806028 6 C px
222 -2.132199 10 C s 261 2.128811 12 C s
121 -2.001214 6 C s 150 2.002090 7 C s
Vector 413 Occ=0.000000D+00 E= 4.326448D+00
MO Center= 6.1D-01, -9.3D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.628352 2 C s 329 4.364959 15 C s
300 -2.678498 14 C s 358 -2.674465 16 C s
224 -2.212725 10 C py 264 2.209474 12 C pz
88 -2.019640 4 C py 87 1.931817 4 C px
243 1.937234 11 H s 282 1.920586 13 H s
Vector 414 Occ=0.000000D+00 E= 4.328386D+00
MO Center= 2.2D-01, -8.7D-04, 2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.124238 6 C s 154 -9.129362 7 C s
222 6.118877 10 C s 261 -6.107847 12 C s
86 -4.036583 4 C s 183 4.020542 8 C s
263 -3.199664 12 C py 225 -3.136394 10 C pz
89 -3.097253 4 C pz 155 -2.804593 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355377D+00
MO Center= -2.6D-01, -3.4D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.137685 6 C s 154 -9.135183 7 C s
300 -4.034055 14 C s 358 4.038318 16 C s
127 2.528460 6 C py 157 2.325203 7 C pz
225 1.850603 10 C pz 296 1.772451 14 C s
354 -1.773323 16 C s 87 1.740251 4 C px
Vector 416 Occ=0.000000D+00 E= 4.381157D+00
MO Center= 8.9D-01, -1.9D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.323224 4 C s 183 -13.270420 8 C s
300 -6.970487 14 C s 358 6.966670 16 C s
125 -6.650402 6 C s 154 6.640225 7 C s
304 -5.479451 14 C s 362 5.481828 16 C s
82 -4.354215 4 C s 179 4.341916 8 C s
Vector 417 Occ=0.000000D+00 E= 4.387623D+00
MO Center= 1.0D+00, -2.2D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.750720 4 C s 183 12.806296 8 C s
222 -11.020853 10 C s 261 -11.014035 12 C s
329 6.600308 15 C s 333 4.887947 15 C s
47 -4.634959 2 C s 218 4.477518 10 C s
257 4.480813 12 C s 264 -3.544073 12 C pz
Vector 418 Occ=0.000000D+00 E= 4.391492D+00
MO Center= 7.4D-01, -3.7D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.417893 10 C s 261 9.417628 12 C s
47 -6.050520 2 C s 264 4.006588 12 C pz
218 -3.899709 10 C s 224 -3.895070 10 C py
257 -3.898283 12 C s 51 -3.321088 2 C s
300 -2.657182 14 C s 358 -2.664269 16 C s
Vector 419 Occ=0.000000D+00 E= 4.430682D+00
MO Center= 2.5D-01, 4.5D-02, -4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.489323 4 C s 183 15.502925 8 C s
47 -9.847728 2 C s 329 7.985434 15 C s
222 -7.062138 10 C s 261 -7.076374 12 C s
125 -4.559850 6 C s 154 -4.570815 7 C s
300 -4.332592 14 C s 358 -4.341387 16 C s
Vector 420 Occ=0.000000D+00 E= 4.438951D+00
MO Center= 1.0D+00, 4.7D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.295303 10 C s 261 -9.295105 12 C s
125 7.159677 6 C s 154 -7.153761 7 C s
86 -6.437500 4 C s 183 6.421615 8 C s
223 4.340043 10 C px 262 -4.227896 12 C px
264 -4.053351 12 C pz 300 3.943346 14 C s
Vector 421 Occ=0.000000D+00 E= 4.458408D+00
MO Center= 1.5D+00, -3.8D-01, 5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.230434 15 C s 300 13.935908 14 C s
358 13.939792 16 C s 222 -6.947834 10 C s
261 -6.927968 12 C s 47 -4.722966 2 C s
330 3.923757 15 C px 360 -3.352809 16 C py
301 -3.286415 14 C px 51 -3.070855 2 C s
Vector 422 Occ=0.000000D+00 E= 4.464439D+00
MO Center= 8.2D-01, -5.1D-01, 6.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.352350 4 C s 183 -13.364380 8 C s
222 9.650731 10 C s 261 -9.641588 12 C s
125 -7.859865 6 C s 154 7.860135 7 C s
304 -5.946429 14 C s 362 5.948981 16 C s
185 3.987954 8 C py 82 -3.843702 4 C s
Vector 423 Occ=0.000000D+00 E= 4.500401D+00
MO Center= 7.8D-02, 5.9D-02, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.961293 10 C s 261 -16.969496 12 C s
125 10.822660 6 C s 154 -10.820792 7 C s
86 10.094088 4 C s 183 -10.089085 8 C s
304 -5.762928 14 C s 362 5.761898 16 C s
262 5.132631 12 C px 223 -4.891300 10 C px
Vector 424 Occ=0.000000D+00 E= 4.519364D+00
MO Center= 6.8D-01, -3.0D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.326340 6 C s 154 -10.334917 7 C s
300 6.069693 14 C s 358 -6.087367 16 C s
86 -5.269469 4 C s 183 5.258736 8 C s
304 3.626235 14 C s 362 -3.622595 16 C s
127 3.178520 6 C py 155 -3.115906 7 C px
Vector 425 Occ=0.000000D+00 E= 4.526660D+00
MO Center= 2.7D-01, 1.0D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.346896 2 C s 125 -5.155659 6 C s
154 -5.155176 7 C s 48 3.889868 2 C px
129 -2.927425 6 C s 158 -2.928685 7 C s
300 -2.527771 14 C s 358 -2.523553 16 C s
43 -2.422796 2 C s 51 2.288450 2 C s
Vector 426 Occ=0.000000D+00 E= 4.536049D+00
MO Center= 3.4D-01, -8.6D-01, 9.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.585738 2 C s 222 6.746271 10 C s
261 6.746533 12 C s 300 -6.552696 14 C s
358 -6.540869 16 C s 86 -4.853410 4 C s
183 -4.866059 8 C s 329 4.532026 15 C s
333 4.510183 15 C s 129 -3.972623 6 C s
Vector 427 Occ=0.000000D+00 E= 4.566555D+00
MO Center= 4.9D-01, 4.1D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.891033 10 C s 261 -7.889361 12 C s
300 -5.458970 14 C s 358 5.456077 16 C s
125 5.351389 6 C s 154 -5.353633 7 C s
262 4.673346 12 C px 223 -4.586283 10 C px
185 -3.314900 8 C py 89 -3.084372 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.611180D+00
MO Center= 4.3D-01, -1.3D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.733167 6 C s 154 -7.733067 7 C s
86 -3.928662 4 C s 183 3.922747 8 C s
107 3.647694 5 H s 204 -3.649798 9 H s
127 2.463104 6 C py 157 2.450421 7 C pz
104 -2.431076 4 C dyz 304 2.307956 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634620D+00
MO Center= 1.4D-02, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.447539 4 C s 183 6.455035 8 C s
51 6.177002 2 C s 6 -5.817613 1 Cl s
300 4.737005 14 C s 358 4.734866 16 C s
222 -4.063657 10 C s 261 -4.064238 12 C s
329 -3.552829 15 C s 82 -3.318990 4 C s
Vector 430 Occ=0.000000D+00 E= 4.702125D+00
MO Center= 6.8D-01, -2.2D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.437527 10 C s 261 -9.434102 12 C s
125 -8.086234 6 C s 154 8.085194 7 C s
86 5.507051 4 C s 183 -5.508472 8 C s
300 -5.080678 14 C s 358 5.076683 16 C s
264 -4.572887 12 C pz 224 -4.453341 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713841D+00
MO Center= -1.1D-01, -1.2D-02, 9.4D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.264465 1 Cl s 51 -8.103352 2 C s
47 6.198216 2 C s 329 -3.785479 15 C s
22 -3.753076 1 Cl s 129 3.760231 6 C s
158 3.759846 7 C s 5 3.472934 1 Cl s
333 3.472437 15 C s 32 -3.319135 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.756222D+00
MO Center= -6.6D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.481384 1 Cl s 86 5.346660 4 C s
183 5.368865 8 C s 226 4.830404 10 C s
265 4.832250 12 C s 300 4.691587 14 C s
51 -4.666286 2 C s 358 4.651390 16 C s
5 4.385559 1 Cl s 22 -3.853696 1 Cl s
Vector 433 Occ=0.000000D+00 E= 4.756658D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -5.177397 9 H s 107 5.143465 5 H s
104 -3.690484 4 C dyz 200 3.149679 8 C dyy
201 3.041518 8 C dyz 105 -2.728961 4 C dzz
358 -2.655616 16 C s 300 2.584597 14 C s
154 -2.274875 7 C s 125 2.260585 6 C s
Vector 434 Occ=0.000000D+00 E= 4.848988D+00
MO Center= 1.2D-01, -3.5D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.215251 4 C s 183 9.213922 8 C s
222 -4.373851 10 C s 261 -4.374462 12 C s
82 -3.582095 4 C s 179 -3.582200 8 C s
185 -3.419901 8 C py 89 3.268808 4 C pz
129 -2.419394 6 C s 158 -2.420216 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945157D+00
MO Center= 9.4D-01, -4.1D-03, 4.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.091071 10 C s 261 -5.093053 12 C s
129 4.157962 6 C s 158 -4.161585 7 C s
90 4.038501 4 C s 187 -4.036425 8 C s
125 -3.989656 6 C s 154 3.992161 7 C s
226 -3.341473 10 C s 265 3.343980 12 C s
Vector 436 Occ=0.000000D+00 E= 4.959869D+00
MO Center= -1.5D-01, 9.8D-02, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.064823 6 C s 158 4.060896 7 C s
226 -2.898917 10 C s 265 -2.896113 12 C s
333 2.428802 15 C s 51 -2.371767 2 C s
125 -2.359800 6 C s 154 -2.356919 7 C s
90 -2.211323 4 C s 187 -2.215301 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035704D+00
MO Center= 6.0D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.425086 10 C s 261 5.425733 12 C s
51 4.408914 2 C s 218 -3.059164 10 C s
257 -3.059168 12 C s 226 -2.630887 10 C s
265 -2.629207 12 C s 52 2.497407 2 C px
47 -2.123005 2 C s 280 -2.128520 12 C dzz
Vector 438 Occ=0.000000D+00 E= 5.072348D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.015504 6 C s 154 -3.015622 7 C s
222 2.503393 10 C s 261 -2.498889 12 C s
227 -2.039903 10 C px 266 2.037630 12 C px
121 -1.367146 6 C s 150 1.367463 7 C s
173 1.234341 7 C dzz 142 -1.228188 6 C dyy
Vector 439 Occ=0.000000D+00 E= 5.128668D+00
MO Center= 1.4D+00, -6.0D-01, 7.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.698952 4 C s 183 5.700058 8 C s
47 -3.857117 2 C s 51 3.159488 2 C s
300 -3.062915 14 C s 358 -3.063755 16 C s
333 2.386137 15 C s 226 -2.290724 10 C s
265 -2.290031 12 C s 82 -2.056711 4 C s
Vector 440 Occ=0.000000D+00 E= 5.145543D+00
MO Center= 1.4D+00, -7.2D-01, 8.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.767206 15 C s 300 4.631551 14 C s
358 4.631508 16 C s 47 -4.198824 2 C s
325 2.213969 15 C s 333 1.982994 15 C s
222 -1.932621 10 C s 261 -1.932745 12 C s
296 -1.681016 14 C s 354 -1.680862 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168753D+00
MO Center= -2.3D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.767108 4 C s 183 7.769027 8 C s
47 -4.940946 2 C s 222 -4.819354 10 C s
261 -4.819101 12 C s 82 -2.596174 4 C s
179 -2.596798 8 C s 218 1.978836 10 C s
257 1.978512 12 C s 200 -1.691501 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214311D+00
MO Center= 1.1D+00, -2.5D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.876193 15 C s 222 4.598913 10 C s
261 4.606263 12 C s 300 -4.408389 14 C s
358 -4.407189 16 C s 226 -2.866393 10 C s
265 -2.867418 12 C s 51 2.647892 2 C s
218 -1.893497 10 C s 257 -1.895847 12 C s
Vector 443 Occ=0.000000D+00 E= 5.230831D+00
MO Center= 9.5D-01, 2.1D-03, 3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.827830 10 C s 261 -7.822258 12 C s
125 5.653681 6 C s 154 -5.653710 7 C s
218 -2.554993 10 C s 257 2.552838 12 C s
300 2.270457 14 C s 358 -2.277070 16 C s
275 2.077269 12 C dxx 236 -2.051026 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.239845D+00
MO Center= 2.2D+00, -2.7D-02, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.392812 6 C s 154 -3.392864 7 C s
86 -2.398991 4 C s 183 2.399644 8 C s
300 2.332251 14 C s 358 -2.331470 16 C s
264 1.416614 12 C pz 224 1.300550 10 C py
296 -1.219881 14 C s 354 1.219456 16 C s
Vector 445 Occ=0.000000D+00 E= 5.266452D+00
MO Center= 2.0D+00, -8.8D-01, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.206682 15 C s 300 -4.376845 14 C s
358 -4.376628 16 C s 330 -2.260030 15 C px
325 -1.826815 15 C s 439 1.636668 23 H s
334 1.595281 15 C px 301 1.426727 14 C px
359 1.399892 16 C px 449 -1.359691 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301145D+00
MO Center= -6.9D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.916713 6 C s 154 4.918106 7 C s
86 4.541663 4 C s 183 -4.544774 8 C s
155 2.708609 7 C px 126 -2.674717 6 C px
300 -2.400023 14 C s 358 2.395911 16 C s
379 1.918036 17 H s 399 -1.917789 19 H s
Vector 447 Occ=0.000000D+00 E= 5.406927D+00
MO Center= -5.1D-02, 5.0D-03, -7.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.820233 4 C s 183 -9.819097 8 C s
125 -7.001448 6 C s 154 7.001720 7 C s
222 6.713978 10 C s 261 -6.713746 12 C s
304 -4.775121 14 C s 362 4.775658 16 C s
82 -4.383496 4 C s 179 4.382921 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914381D+00
MO Center= 8.4D-01, -1.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.810356 4 C s 183 -6.812295 8 C s
47 6.326889 2 C s 358 3.393917 16 C s
300 3.374463 14 C s 154 3.094316 7 C s
125 3.075008 6 C s 296 2.665310 14 C s
354 2.672657 16 C s 329 2.537922 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917074D+00
MO Center= -5.2D-01, 5.2D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.554854 2 C s 51 -5.723530 2 C s
43 4.767636 2 C s 66 -3.045763 2 C dzz
64 -3.028442 2 C dyy 61 -3.011504 2 C dxx
58 -2.910233 2 C dyy 60 -2.912044 2 C dzz
300 -2.907325 14 C s 55 -2.885623 2 C dxx
Vector 450 Occ=0.000000D+00 E= 8.918656D+00
MO Center= 8.8D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.079048 6 C s 154 -7.071660 7 C s
300 6.465479 14 C s 358 -6.464058 16 C s
222 3.424536 10 C s 261 -3.412957 12 C s
296 2.626791 14 C s 354 -2.622592 16 C s
121 2.026849 6 C s 150 -2.024245 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936910D+00
MO Center= 2.2D+00, -6.4D-01, 8.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.866938 15 C s 300 -5.101763 14 C s
358 -5.100412 16 C s 325 4.042394 15 C s
51 -3.313104 2 C s 343 -3.149143 15 C dxx
346 -2.805251 15 C dyy 348 -2.813138 15 C dzz
337 -2.671941 15 C dxx 340 -2.642841 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.955772D+00
MO Center= 1.0D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.857312 10 C s 261 -7.846883 12 C s
125 4.522000 6 C s 154 -4.516977 7 C s
300 -4.342639 14 C s 358 4.340875 16 C s
183 -3.171826 8 C s 86 3.151339 4 C s
296 -2.604201 14 C s 354 2.602470 16 C s
Vector 453 Occ=0.000000D+00 E= 8.959589D+00
MO Center= 3.4D-01, -1.6D-02, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.106627 4 C s 183 9.096565 8 C s
222 -4.642665 10 C s 261 -4.656041 12 C s
125 -3.690766 6 C s 154 -3.700607 7 C s
300 3.508930 14 C s 358 3.514485 16 C s
51 -3.438713 2 C s 200 -2.336672 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005960D+00
MO Center= 5.3D-01, 1.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.975521 10 C s 261 -10.983498 12 C s
300 4.245716 14 C s 358 -4.243024 16 C s
86 -3.783584 4 C s 183 3.796894 8 C s
241 -2.516298 10 C dzz 278 2.488625 12 C dyy
280 2.433433 12 C dzz 239 -2.404747 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014239D+00
MO Center= -1.0D-01, -5.2D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.068238 6 C s 154 5.061613 7 C s
86 3.956762 4 C s 183 3.950866 8 C s
329 -3.848481 15 C s 121 3.155377 6 C s
150 3.149990 7 C s 51 -3.123930 2 C s
222 -3.056118 10 C s 261 -3.029962 12 C s
Vector 456 Occ=0.000000D+00 E= 9.045860D+00
MO Center= -2.2D-01, 7.2D-02, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.897221 4 C s 183 -14.901530 8 C s
222 9.096909 10 C s 261 -9.098575 12 C s
125 -8.034690 6 C s 154 8.036121 7 C s
304 -6.596379 14 C s 362 6.597379 16 C s
105 -3.089832 4 C dzz 200 3.104003 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100383D+00
MO Center= 8.7D-01, 1.4D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.759645 10 C s 261 6.756279 12 C s
226 -5.100790 10 C s 265 -5.100256 12 C s
86 4.440438 4 C s 183 4.432580 8 C s
329 3.441560 15 C s 333 3.436743 15 C s
280 -2.331991 12 C dzz 239 -2.298620 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446646D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.283590 1 Cl s 51 -4.942292 2 C s
5 4.725106 1 Cl s 3 -3.144962 1 Cl s
26 -2.690727 1 Cl dxx 29 -2.687528 1 Cl dyy
31 -2.687033 1 Cl dzz 226 2.506500 10 C s
265 2.506450 12 C s 35 -2.333551 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623084D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.170130 4 C s 183 -4.170672 8 C s
11 2.608335 1 Cl py 8 2.591060 1 Cl py
12 2.286424 1 Cl pz 9 2.271281 1 Cl pz
222 2.078613 10 C s 261 -2.078085 12 C s
14 -1.879385 1 Cl py 185 1.779886 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642193D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.888345 2 C s 9 -2.541499 1 Cl pz
12 -2.554170 1 Cl pz 8 2.254232 1 Cl py
11 2.265445 1 Cl py 15 1.864894 1 Cl pz
14 -1.654539 1 Cl py 43 -1.526015 2 C s
226 -1.164199 10 C s 265 -1.164270 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784744D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.776233 2 C s 7 -3.562890 1 Cl px
10 -3.535536 1 Cl px 13 2.879425 1 Cl px
51 -2.775614 2 C s 22 2.734250 1 Cl s
16 -2.359476 1 Cl px 86 -2.365734 4 C s
183 -2.365658 8 C s 6 -2.022321 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.555790D+01
MO Center= 2.0D+00, -3.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.757613 14 C s 358 5.758449 16 C s
329 4.298756 15 C s 226 -3.640192 10 C s
265 -3.640448 12 C s 129 3.367112 6 C s
158 3.367147 7 C s 47 3.347179 2 C s
296 3.267495 14 C s 354 3.267387 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582717D+01
MO Center= 1.7D+00, -5.7D-01, 7.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.213126 15 C s 300 -4.378822 14 C s
358 -4.376327 16 C s 321 -3.602545 15 C s
325 3.395837 15 C s 333 -3.374389 15 C s
343 -2.979437 15 C dxx 346 -2.901401 15 C dyy
348 -2.890093 15 C dzz 125 -2.410584 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592287D+01
MO Center= 1.4D+00, -2.3D-01, 3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.713834 14 C s 358 -7.714306 16 C s
125 3.508153 6 C s 154 -3.513754 7 C s
222 -2.909159 10 C s 261 2.911062 12 C s
296 2.754019 14 C s 354 -2.754070 16 C s
292 -2.717427 14 C s 350 2.717486 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603138D+01
MO Center= -7.4D-01, -2.3D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.905732 2 C s 125 5.836277 6 C s
154 5.832888 7 C s 47 -5.219119 2 C s
86 -3.640454 4 C s 183 -3.640775 8 C s
22 -3.074321 1 Cl s 43 -2.991952 2 C s
121 2.690808 6 C s 150 2.689887 7 C s
Vector 466 Occ=0.000000D+00 E= 3.613681D+01
MO Center= 2.9D-01, -4.4D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.516953 6 C s 154 -5.517634 7 C s
222 -5.279344 10 C s 261 5.277870 12 C s
300 -5.103724 14 C s 358 5.106051 16 C s
121 2.747175 6 C s 150 -2.747296 7 C s
86 2.522737 4 C s 183 -2.522105 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625412D+01
MO Center= -4.8D-01, 5.8D-02, -8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.774355 2 C s 47 8.482620 2 C s
125 5.442594 6 C s 154 5.436725 7 C s
43 4.230156 2 C s 86 -3.637785 4 C s
183 -3.635607 8 C s 39 -3.361501 2 C s
226 2.977680 10 C s 265 2.978435 12 C s
Vector 468 Occ=0.000000D+00 E= 3.644093D+01
MO Center= 4.7D-01, 2.3D-02, -4.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.038636 6 C s 154 -6.040054 7 C s
222 6.037184 10 C s 261 -6.027695 12 C s
86 -3.816376 4 C s 183 3.822566 8 C s
218 3.046739 10 C s 257 -3.041287 12 C s
214 -2.588984 10 C s 253 2.584637 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652439D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.642801 10 C s 261 6.654067 12 C s
226 -3.975873 10 C s 265 -3.978550 12 C s
218 3.552876 10 C s 257 3.557003 12 C s
329 3.273173 15 C s 214 -2.837018 10 C s
253 -2.840937 12 C s 333 2.533142 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661955D+01
MO Center= 1.3D-01, 1.5D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.520746 4 C s 183 -5.519943 8 C s
47 5.030495 2 C s 51 3.084273 2 C s
82 -3.009040 4 C s 179 -3.008375 8 C s
78 2.495207 4 C s 175 2.494720 8 C s
222 2.294730 10 C s 261 2.294584 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684826D+01
MO Center= 4.1D-02, 1.7D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.235608 4 C s 179 -4.236397 8 C s
222 3.282832 10 C s 261 -3.284323 12 C s
189 -2.848918 8 C py 78 -2.777395 4 C s
86 2.782273 4 C s 93 -2.775963 4 C pz
175 2.778096 8 C s 183 -2.783795 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979464 1 Cl s 3 -1.768061 1 Cl s
1 -1.555373 1 Cl s 6 1.408261 1 Cl s
51 -1.136046 2 C s 5 1.055958 1 Cl s
4 0.764952 1 Cl s 26 -0.635615 1 Cl dxx
29 -0.635123 1 Cl dyy 31 -0.635026 1 Cl dzz
center of mass
--------------
x = -0.16461445 y = 0.04197385 z = -0.05480569
moments of inertia (a.u.)
------------------
990.243139886996 320.129949276436 -433.148991211482
320.129949276436 2559.240635255532 41.077745613883
-433.148991211482 41.077745613883 2517.922365684467
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972930 0.373891 0.373891 0.225147
1 0 1 0 -0.057065 0.254823 0.254823 -0.566711
1 0 0 1 0.106609 -0.279304 -0.279304 0.665218
2 2 0 0 -59.945341 -581.794202 -581.794202 1103.643063
2 1 1 0 1.394259 82.943537 82.943537 -164.492814
2 1 0 1 -1.786186 -112.293692 -112.293692 222.801198
2 0 2 0 -55.302165 -173.244054 -173.244054 291.185943
2 0 1 1 0.002251 10.137528 10.137528 -20.272806
2 0 0 2 -55.430950 -183.819542 -183.819542 312.208134
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302239 1.162538 -1.552263 0.000067 0.000006 -0.000005
2 C -1.903665 1.279706 -1.540867 0.000152 -0.000133 0.000155
3 H -1.409179 2.606748 -3.033422 -0.000094 0.000377 -0.000431
4 C -0.601562 -1.287804 -1.796800 0.000133 -0.000342 0.000122
5 H -1.080184 -2.349114 -3.493636 -0.000029 0.000286 -0.000007
6 C -1.344233 -2.593685 0.678768 -0.000485 0.000249 -0.000068
7 C -1.426748 -0.392010 2.608834 -0.000521 0.000036 -0.000296
8 C -0.721600 1.921897 1.017150 0.000142 -0.000119 0.000350
9 H -1.307162 3.720533 1.827680 -0.000015 -0.000018 -0.000274
10 C 2.082696 1.844077 0.231393 0.000056 -0.000290 0.000145
11 H 2.539104 3.636547 -0.682408 0.000089 -0.000084 0.000041
12 C 2.165892 -0.380670 -1.719002 0.000048 -0.000114 0.000347
13 H 2.663408 0.310992 -3.597960 0.000085 -0.000023 0.000086
14 C 4.198654 -2.217655 -0.775958 -0.000069 0.000228 0.000162
15 C 4.625684 -1.596101 2.018064 -0.000325 0.000411 -0.000475
16 C 4.069462 1.234374 2.250636 -0.000050 -0.000204 -0.000200
17 H -0.013399 -4.078181 1.197374 0.000401 -0.000161 0.000077
18 H -3.194973 -3.476035 0.491105 0.000186 0.000017 0.000030
19 H -0.141652 -0.656585 4.197086 0.000408 -0.000044 0.000194
20 H -3.318841 -0.169594 3.389493 0.000194 -0.000021 -0.000004
21 H 5.942022 -1.888876 -1.833316 0.000036 -0.000087 -0.000116
22 H 3.690065 -4.194349 -1.082046 -0.000207 -0.000072 0.000034
23 H 6.536998 -2.064987 2.634466 0.000015 0.000173 -0.000195
24 H 3.338150 -2.685259 3.205455 -0.000047 -0.000162 0.000188
25 H 5.784817 2.312901 1.850801 0.000037 0.000131 0.000073
26 H 3.466551 1.772628 4.149696 -0.000209 -0.000039 0.000068
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.30 | 372.44 |
----------------------------------------
| WALL | 0.30 | 372.64 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -849.81370579 -1.9D-05 0.00053 0.00010 0.00504 0.02145 15216.1
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 1.79953 -0.00007
2 Stretch 2 3 1.08878 0.00053
3 Stretch 2 4 1.52941 -0.00002
4 Stretch 2 8 1.52942 -0.00002
5 Stretch 4 5 1.08896 -0.00014
6 Stretch 4 6 1.53236 -0.00007
7 Stretch 4 12 1.54169 -0.00026
8 Stretch 6 7 1.54999 -0.00011
9 Stretch 6 17 1.09013 0.00039
10 Stretch 6 18 1.08951 -0.00018
11 Stretch 7 8 1.53232 -0.00008
12 Stretch 7 19 1.09016 0.00041
13 Stretch 7 20 1.08950 -0.00018
14 Stretch 8 9 1.08899 -0.00012
15 Stretch 8 10 1.54167 -0.00026
16 Stretch 10 11 1.09173 -0.00007
17 Stretch 10 12 1.56626 -0.00011
18 Stretch 10 16 1.53337 -0.00048
19 Stretch 12 13 1.09175 -0.00007
20 Stretch 12 14 1.53333 -0.00049
21 Stretch 14 15 1.53144 -0.00028
22 Stretch 14 21 1.09291 0.00008
23 Stretch 14 22 1.09217 0.00011
24 Stretch 15 16 1.53142 -0.00029
25 Stretch 15 23 1.09130 -0.00008
26 Stretch 15 24 1.09143 0.00022
27 Stretch 16 25 1.09292 0.00008
28 Stretch 16 26 1.09216 0.00011
29 Bend 1 2 3 105.06898 -0.00006
30 Bend 1 2 4 114.79373 0.00002
31 Bend 1 2 8 114.79483 0.00002
32 Bend 2 4 5 115.23898 -0.00007
33 Bend 2 4 6 102.08541 0.00008
34 Bend 2 4 12 98.56844 0.00001
35 Bend 2 8 7 102.08431 0.00008
36 Bend 2 8 9 115.24093 -0.00007
37 Bend 2 8 10 98.57112 0.00001
38 Bend 3 2 4 113.60685 0.00006
39 Bend 3 2 8 113.60598 0.00006
40 Bend 4 2 8 95.25015 -0.00010
41 Bend 4 6 7 103.38979 0.00000
42 Bend 4 6 17 111.99362 -0.00005
43 Bend 4 6 18 110.23581 0.00003
44 Bend 4 12 10 102.99917 0.00003
45 Bend 4 12 13 108.00729 0.00003
46 Bend 4 12 14 118.53480 -0.00007
47 Bend 5 4 6 114.37411 0.00005
48 Bend 5 4 12 113.79965 0.00004
49 Bend 6 4 12 111.17464 -0.00011
50 Bend 6 7 8 103.39063 0.00001
51 Bend 6 7 19 113.19774 -0.00001
52 Bend 6 7 20 110.91244 0.00000
53 Bend 7 6 17 113.20214 -0.00001
54 Bend 7 6 18 110.90814 0.00000
55 Bend 7 8 9 114.37028 0.00005
56 Bend 7 8 10 111.18085 -0.00011
57 Bend 8 7 19 111.99330 -0.00005
58 Bend 8 7 20 110.23615 0.00003
59 Bend 8 10 11 108.01111 0.00003
60 Bend 8 10 12 102.99482 0.00003
61 Bend 8 10 16 118.53249 -0.00008
62 Bend 9 8 10 113.79525 0.00003
63 Bend 10 12 13 110.78902 -0.00001
64 Bend 10 12 14 106.36658 0.00002
65 Bend 10 16 15 106.35433 -0.00009
66 Bend 10 16 25 108.94621 0.00002
67 Bend 10 16 26 112.70797 -0.00000
68 Bend 11 10 12 110.79151 -0.00001
69 Bend 11 10 16 109.86410 0.00001
70 Bend 12 10 16 106.36592 0.00002
71 Bend 12 14 15 106.35405 -0.00008
72 Bend 12 14 21 108.94374 0.00002
73 Bend 12 14 22 112.70859 -0.00001
74 Bend 13 12 14 109.86319 0.00001
75 Bend 14 15 16 105.02785 0.00013
76 Bend 14 15 23 112.11673 -0.00006
77 Bend 14 15 24 110.50477 -0.00002
78 Bend 15 14 21 109.60484 0.00004
79 Bend 15 14 22 112.65876 0.00004
80 Bend 15 16 25 109.60662 0.00004
81 Bend 15 16 26 112.65407 0.00004
82 Bend 16 15 23 112.11632 -0.00007
83 Bend 16 15 24 110.50206 -0.00002
84 Bend 17 6 18 107.14756 0.00002
85 Bend 19 7 20 107.14699 0.00002
86 Bend 21 14 22 106.53195 -0.00001
87 Bend 23 15 24 106.64398 0.00004
88 Bend 25 16 26 106.53302 -0.00001
89 Torsion 1 2 4 5 58.27608 0.00003
90 Torsion 1 2 4 6 -66.30150 -0.00005
91 Torsion 1 2 4 12 179.75536 0.00005
92 Torsion 1 2 8 7 66.29643 0.00004
93 Torsion 1 2 8 9 -58.27671 -0.00003
94 Torsion 1 2 8 10 -179.75335 -0.00005
95 Torsion 2 4 6 7 -34.14487 -0.00000
96 Torsion 2 4 6 17 -156.34759 0.00003
97 Torsion 2 4 6 18 84.45744 0.00002
98 Torsion 2 4 12 10 36.72399 0.00003
99 Torsion 2 4 12 13 -80.53835 0.00002
100 Torsion 2 4 12 14 153.76986 0.00004
101 Torsion 2 8 7 6 34.15464 0.00001
102 Torsion 2 8 7 19 156.35241 -0.00003
103 Torsion 2 8 7 20 -84.45331 -0.00002
104 Torsion 2 8 10 11 80.53901 -0.00002
105 Torsion 2 8 10 12 -36.72568 -0.00003
106 Torsion 2 8 10 16 -153.76631 -0.00004
107 Torsion 3 2 4 5 -62.68212 0.00004
108 Torsion 3 2 4 6 172.74030 -0.00004
109 Torsion 3 2 4 12 58.79716 0.00006
110 Torsion 3 2 8 7 -172.74520 0.00003
111 Torsion 3 2 8 9 62.68166 -0.00004
112 Torsion 3 2 8 10 -58.79498 -0.00006
113 Torsion 4 2 8 7 -54.12333 0.00007
114 Torsion 4 2 8 9 -178.69647 -0.00001
115 Torsion 4 2 8 10 59.82688 -0.00003
116 Torsion 4 6 7 8 -0.00597 -0.00000
117 Torsion 4 6 7 19 -121.39508 0.00006
118 Torsion 4 6 7 20 118.13195 0.00004
119 Torsion 4 12 10 8 0.00094 0.00000
120 Torsion 4 12 10 11 -115.27992 -0.00005
121 Torsion 4 12 10 16 125.35894 -0.00006
122 Torsion 4 12 14 15 -96.69762 -0.00003
123 Torsion 4 12 14 21 145.24069 -0.00004
124 Torsion 4 12 14 22 27.22183 -0.00004
125 Torsion 5 4 2 8 178.69670 0.00001
126 Torsion 5 4 6 7 -159.29624 0.00000
127 Torsion 5 4 6 17 78.50105 0.00003
128 Torsion 5 4 6 18 -40.69393 0.00002
129 Torsion 5 4 12 10 159.25378 -0.00003
130 Torsion 5 4 12 13 41.99144 -0.00004
131 Torsion 5 4 12 14 -83.70035 -0.00002
132 Torsion 6 4 2 8 54.11913 -0.00007
133 Torsion 6 4 12 10 -69.86047 -0.00002
134 Torsion 6 4 12 13 172.87719 -0.00004
135 Torsion 6 4 12 14 47.18540 -0.00002
136 Torsion 6 7 8 9 159.30543 0.00000
137 Torsion 6 7 8 10 -70.11092 -0.00001
138 Torsion 7 6 4 12 70.11620 0.00001
139 Torsion 7 8 10 11 -172.87484 0.00004
140 Torsion 7 8 10 12 69.86047 0.00002
141 Torsion 7 8 10 16 -47.18016 0.00002
142 Torsion 8 2 4 12 -59.82401 0.00003
143 Torsion 8 7 6 17 121.38538 -0.00006
144 Torsion 8 7 6 18 -118.14098 -0.00004
145 Torsion 8 10 12 13 115.27860 0.00005
146 Torsion 8 10 12 14 -125.36232 0.00006
147 Torsion 8 10 16 15 96.69706 0.00003
148 Torsion 8 10 16 25 -145.23773 0.00004
149 Torsion 8 10 16 26 -27.21630 0.00004
150 Torsion 9 8 7 19 -78.49680 -0.00003
151 Torsion 9 8 7 20 40.69748 -0.00002
152 Torsion 9 8 10 11 -41.99273 0.00004
153 Torsion 9 8 10 12 -159.25742 0.00003
154 Torsion 9 8 10 16 83.70195 0.00002
155 Torsion 10 8 7 19 52.08685 -0.00004
156 Torsion 10 8 7 20 171.28113 -0.00003
157 Torsion 10 12 14 15 18.55052 -0.00002
158 Torsion 10 12 14 21 -99.51118 -0.00003
159 Torsion 10 12 14 22 142.46997 -0.00003
160 Torsion 10 16 15 14 30.09765 0.00001
161 Torsion 10 16 15 23 152.09577 -0.00002
162 Torsion 10 16 15 24 -89.08556 -0.00003
163 Torsion 11 10 12 13 -0.00225 -0.00000
164 Torsion 11 10 12 14 119.35683 0.00001
165 Torsion 11 10 16 15 -138.50810 0.00002
166 Torsion 11 10 16 25 -20.44289 0.00002
167 Torsion 11 10 16 26 97.57854 0.00003
168 Torsion 12 4 6 17 -52.08652 0.00004
169 Torsion 12 4 6 18 -171.28149 0.00003
170 Torsion 12 10 16 15 -18.54369 0.00002
171 Torsion 12 10 16 25 99.52152 0.00003
172 Torsion 12 10 16 26 -142.45705 0.00003
173 Torsion 12 14 15 16 -30.10057 -0.00001
174 Torsion 12 14 15 23 -152.09842 0.00002
175 Torsion 12 14 15 24 89.08083 0.00002
176 Torsion 13 12 10 16 -119.36340 -0.00002
177 Torsion 13 12 14 15 138.51184 -0.00002
178 Torsion 13 12 14 21 20.45015 -0.00002
179 Torsion 13 12 14 22 -97.56870 -0.00002
180 Torsion 14 12 10 16 -0.00432 -0.00000
181 Torsion 14 15 16 25 -87.53035 0.00002
182 Torsion 14 15 16 26 154.04449 -0.00003
183 Torsion 16 15 14 21 87.52344 -0.00002
184 Torsion 16 15 14 22 -154.05098 0.00002
185 Torsion 17 6 7 19 -0.00374 -0.00000
186 Torsion 17 6 7 20 -120.47671 -0.00002
187 Torsion 18 6 7 19 120.46991 0.00002
188 Torsion 18 6 7 20 -0.00306 0.00000
189 Torsion 21 14 15 23 -34.47441 0.00001
190 Torsion 21 14 15 24 -153.29517 0.00002
191 Torsion 22 14 15 23 83.95117 0.00006
192 Torsion 22 14 15 24 -34.86959 0.00006
193 Torsion 23 15 16 25 34.46777 -0.00001
194 Torsion 23 15 16 26 -83.95739 -0.00006
195 Torsion 24 15 16 25 153.28644 -0.00002
196 Torsion 24 15 16 26 34.86129 -0.00006
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08985E-06
Largest S eigenvalue : 8.29518E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.09D-06 1.60D-06 4.04D-06 4.91D-06 8.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 15217.6
Time prior to 1st pass: 15217.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137033134 -1.62D+03 3.92D-05 7.88D-05 15384.7
d= 0,ls=0.0,diis 2 -849.8137167726 -1.35D-05 4.49D-06 1.07D-06 15551.7
d= 0,ls=0.0,diis 3 -849.8137168666 -9.40D-08 2.27D-06 1.12D-06 15718.7
Total DFT energy = -849.813716866616
One electron energy = -2686.807260784356
Coulomb energy = 1156.567118432298
Exchange-Corr. energy = -87.710001989571
Nuclear repulsion energy = 768.136427475014
Numeric. integr. density = 91.999909062789
Total iterative time = 501.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028073D+01
MO Center= -1.0D+00, 6.8D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454930 2 C s
51 -0.051521 2 C s 47 0.049071 2 C s
43 0.029082 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023312D+01
MO Center= -3.4D-01, -3.3D-03, -3.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.437825 4 C s 174 -0.357021 8 C s
78 0.352193 4 C s 175 -0.287181 8 C s
261 0.048119 12 C s 222 -0.042766 10 C s
125 0.040643 6 C s 82 0.039078 4 C s
154 -0.038948 7 C s 86 -0.037225 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023311D+01
MO Center= -3.6D-01, 3.4D-01, -5.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.437800 8 C s 77 0.356992 4 C s
175 0.352232 8 C s 78 0.287230 4 C s
179 0.036778 8 C s 51 -0.031078 2 C s
222 0.030988 10 C s 82 0.029518 4 C s
Vector 5 Occ=2.000000D+00 E=-1.022974D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.401058 10 C s 252 0.397801 12 C s
214 0.322647 10 C s 253 0.320027 12 C s
218 0.026566 10 C s 257 0.026343 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022953D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.401093 12 C s 213 0.397836 10 C s
253 -0.322699 12 C s 214 0.320078 10 C s
86 -0.053115 4 C s 183 0.053034 8 C s
257 -0.027436 12 C s 218 0.027220 10 C s
Vector 7 Occ=2.000000D+00 E=-1.022001D+01
MO Center= 2.2D+00, -1.4D-01, 5.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.424833 16 C s 291 0.365302 14 C s
350 0.342036 16 C s 292 0.294124 14 C s
320 0.073727 15 C s 321 0.059385 15 C s
358 0.039940 16 C s 300 0.033576 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022000D+01
MO Center= 2.2D+00, -3.9D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.428011 14 C s 349 -0.369001 16 C s
292 0.344480 14 C s 350 -0.296969 16 C s
300 0.045336 14 C s 358 -0.039845 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021866D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560325 15 C s 321 0.451035 15 C s
329 0.057112 15 C s 291 -0.052357 14 C s
349 -0.052298 16 C s 292 -0.042137 14 C s
350 -0.042090 16 C s 51 -0.028874 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021766D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399951 6 C s 145 0.399310 7 C s
117 0.321852 6 C s 146 0.321337 7 C s
125 0.046493 6 C s 154 0.046459 7 C s
86 -0.026956 4 C s 183 -0.026985 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021743D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399344 6 C s 145 -0.399985 7 C s
117 0.321351 6 C s 146 -0.321867 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518468D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028703 1 Cl s 51 -0.025298 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254827D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230378 1 Cl px 10 0.330360 1 Cl px
13 0.054225 1 Cl px 8 0.033287 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245859D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925530 1 Cl py 9 0.811657 1 Cl pz
11 0.248443 1 Cl py 12 0.217875 1 Cl pz
14 0.039942 1 Cl py 15 0.035028 1 Cl pz
7 -0.034635 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245786D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926063 1 Cl pz 8 -0.811713 1 Cl py
12 0.248585 1 Cl pz 11 -0.217889 1 Cl py
15 0.039964 1 Cl pz 14 -0.035029 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333812D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.233856 2 C s 5 0.196507 1 Cl s
82 0.182294 4 C s 179 0.182304 8 C s
218 0.147171 10 C s 257 0.147171 12 C s
121 0.114073 6 C s 150 0.114079 7 C s
4 -0.109920 1 Cl s 22 0.083705 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624340D-01
MO Center= -1.3D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429477 1 Cl s 4 -0.239173 1 Cl s
43 0.161514 2 C s 325 -0.160015 15 C s
6 0.157755 1 Cl s 296 -0.155760 14 C s
354 -0.155759 16 C s 22 0.141332 1 Cl s
218 -0.132851 10 C s 257 -0.132854 12 C s
Vector 18 Occ=2.000000D+00 E=-8.207778D-01
MO Center= -3.5D-01, -3.1D-02, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436190 1 Cl s 4 -0.240863 1 Cl s
325 0.169568 15 C s 6 0.158976 1 Cl s
296 0.148267 14 C s 354 0.148264 16 C s
121 -0.142281 6 C s 150 -0.142291 7 C s
3 -0.131239 1 Cl s 22 0.115106 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.741061D-01
MO Center= 5.8D-01, 2.8D-02, -7.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200680 4 C s 179 -0.200668 8 C s
218 -0.173172 10 C s 257 0.173186 12 C s
296 0.162840 14 C s 354 -0.162846 16 C s
121 0.113625 6 C s 150 -0.113634 7 C s
86 0.100439 4 C s 183 -0.100441 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621071D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231060 6 C s 150 0.231059 7 C s
325 0.165475 15 C s 218 -0.152471 10 C s
257 -0.152452 12 C s 43 -0.111416 2 C s
117 -0.085688 6 C s 146 -0.085688 7 C s
5 0.082871 1 Cl s 296 0.070217 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073797D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246518 14 C s 354 -0.246522 16 C s
82 -0.150497 4 C s 179 0.150465 8 C s
86 -0.139609 4 C s 183 0.139596 8 C s
121 -0.138511 6 C s 150 0.138531 7 C s
292 -0.089300 14 C s 350 0.089300 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915781D-01
MO Center= 3.3D-01, 4.0D-02, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270619 2 C s 5 0.255968 1 Cl s
51 0.247427 2 C s 325 -0.230897 15 C s
218 0.165470 10 C s 257 0.165445 12 C s
226 -0.143997 10 C s 265 -0.143977 12 C s
4 -0.140740 1 Cl s 6 0.111867 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118661D-01
MO Center= 7.9D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225569 6 C s 150 -0.225558 7 C s
218 0.158790 10 C s 257 -0.158793 12 C s
296 0.099975 14 C s 354 -0.100001 16 C s
125 0.086087 6 C s 154 -0.086077 7 C s
117 -0.078586 6 C s 146 0.078582 7 C s
Vector 24 Occ=2.000000D+00 E=-5.924019D-01
MO Center= 1.4D+00, -2.2D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238338 15 C s 296 -0.195444 14 C s
354 -0.195442 16 C s 43 -0.174506 2 C s
5 0.142474 1 Cl s 51 0.109160 2 C s
449 0.096837 24 H s 6 0.087196 1 Cl s
16 -0.086468 1 Cl px 4 -0.080929 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748494D-01
MO Center= -2.7D-01, 1.7D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216851 2 C s 82 -0.188413 4 C s
179 -0.188425 8 C s 5 -0.114449 1 Cl s
68 0.102007 3 H s 86 -0.099411 4 C s
183 -0.099383 8 C s 333 -0.098716 15 C s
124 0.085788 6 C pz 67 0.083632 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375291D-01
MO Center= 2.9D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121500 8 C py 107 -0.115957 5 H s
204 -0.115812 9 H s 85 0.113147 4 C pz
220 -0.100131 10 C py 260 0.100489 12 C pz
153 -0.092452 7 C pz 123 0.091589 6 C py
46 0.086207 2 C pz 68 -0.086121 3 H s
Vector 27 Occ=2.000000D+00 E=-5.335134D-01
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182460 10 C s 257 -0.182482 12 C s
86 0.142899 4 C s 183 -0.142848 8 C s
222 0.140103 10 C s 261 -0.140080 12 C s
82 0.113873 4 C s 179 -0.113959 8 C s
121 -0.105583 6 C s 150 0.105546 7 C s
Vector 28 Occ=2.000000D+00 E=-5.175199D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137307 2 C s 326 -0.099325 15 C px
68 0.095392 3 H s 122 0.093233 6 C px
151 0.092998 7 C px 226 -0.083290 10 C s
265 -0.083268 12 C s 439 -0.081684 23 H s
333 0.080108 15 C s 355 -0.076926 16 C px
Vector 29 Occ=2.000000D+00 E=-4.926276D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130090 1 Cl px 22 0.119745 1 Cl s
52 0.116293 2 C px 129 0.113578 6 C s
158 0.113563 7 C s 298 0.103653 14 C py
6 -0.098613 1 Cl s 357 -0.097502 16 C pz
44 -0.091572 2 C px 5 -0.086325 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.566889D-01
MO Center= 1.0D+00, -2.8D-01, 3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.135414 24 H s 51 -0.130809 2 C s
16 0.127029 1 Cl px 326 -0.104809 15 C px
328 0.099080 15 C pz 22 0.098391 1 Cl s
355 -0.092490 16 C px 448 0.092089 24 H s
327 -0.090778 15 C py 297 -0.088165 14 C px
Vector 31 Occ=2.000000D+00 E=-4.478951D-01
MO Center= 1.0D+00, -6.8D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116945 10 C s 261 -0.116962 12 C s
419 0.109678 21 H s 459 -0.109677 25 H s
297 0.099122 14 C px 355 -0.099313 16 C px
86 0.098531 4 C s 183 -0.098513 8 C s
180 0.092929 8 C px 83 -0.092400 4 C px
Vector 32 Occ=2.000000D+00 E=-4.346078D-01
MO Center= -6.2D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.213193 1 Cl px 51 -0.153434 2 C s
151 0.146865 7 C px 122 0.145821 6 C px
44 -0.138550 2 C px 7 -0.136234 1 Cl px
22 0.136426 1 Cl s 6 -0.112176 1 Cl s
155 0.108909 7 C px 389 -0.108565 18 H s
Vector 33 Occ=2.000000D+00 E=-3.948663D-01
MO Center= 5.5D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183845 1 Cl px 326 0.163864 15 C px
52 0.144645 2 C px 439 0.141809 23 H s
22 0.139431 1 Cl s 330 0.128370 15 C px
7 -0.117512 1 Cl px 322 0.112429 15 C px
44 -0.108303 2 C px 438 0.102530 23 H s
Vector 34 Occ=2.000000D+00 E=-3.879467D-01
MO Center= 5.2D-01, -9.9D-02, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.131439 10 C s 261 -0.131475 12 C s
182 0.122692 8 C pz 125 -0.120358 6 C s
154 0.120238 7 C s 86 0.117340 4 C s
183 -0.117489 8 C s 84 0.114615 4 C py
357 -0.106074 16 C pz 300 0.098033 14 C s
Vector 35 Occ=2.000000D+00 E=-3.870988D-01
MO Center= -7.4D-01, -4.7D-02, 2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174820 7 C pz 123 0.173550 6 C py
16 -0.151042 1 Cl px 127 0.136146 6 C py
157 -0.135863 7 C pz 50 -0.127993 2 C pz
46 -0.121417 2 C pz 149 -0.115455 7 C pz
49 0.114480 2 C py 119 0.114623 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784148D-01
MO Center= -3.6D-01, 1.6D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.281449 4 C s 183 -0.281473 8 C s
185 0.200406 8 C py 89 0.185612 4 C pz
181 0.159628 8 C py 85 0.145730 4 C pz
222 0.134272 10 C s 261 -0.134303 12 C s
304 -0.134087 14 C s 362 0.134112 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683712D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156390 16 C px 297 0.154861 14 C px
86 0.123207 4 C s 183 -0.123183 8 C s
222 0.116830 10 C s 261 -0.116802 12 C s
122 0.104395 6 C px 125 -0.104061 6 C s
151 -0.104463 7 C px 154 0.104044 7 C s
Vector 38 Occ=2.000000D+00 E=-3.601621D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199918 7 C py 124 0.188017 6 C pz
16 0.130291 1 Cl px 148 -0.128811 7 C py
120 0.120765 6 C pz 156 -0.119317 7 C py
128 0.109925 6 C pz 123 0.098645 6 C py
85 -0.097127 4 C pz 181 0.093517 8 C py
Vector 39 Occ=2.000000D+00 E=-3.537247D-01
MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186064 16 C py 327 -0.176680 15 C py
299 0.172822 14 C pz 328 -0.154825 15 C pz
360 0.127615 16 C py 352 0.121991 16 C py
86 -0.119260 4 C s 183 0.119266 8 C s
303 0.115215 14 C pz 298 0.114490 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433289D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147348 10 C pz 259 -0.141245 12 C py
299 -0.131188 14 C pz 328 0.123130 15 C pz
356 0.115425 16 C py 357 -0.112675 16 C pz
225 0.111058 10 C pz 263 -0.105700 12 C py
327 -0.106115 15 C py 16 -0.097096 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.400644D-01
MO Center= -3.8D-01, -2.7D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.173644 1 Cl py 18 0.152222 1 Cl pz
379 -0.136268 17 H s 399 0.136283 19 H s
86 0.134857 4 C s 183 -0.134851 8 C s
122 -0.107796 6 C px 151 0.107629 7 C px
20 0.106830 1 Cl py 8 -0.105608 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289782D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154314 24 H s 51 0.151644 2 C s
419 -0.130892 21 H s 459 -0.130898 25 H s
326 0.122212 15 C px 297 -0.109964 14 C px
16 -0.109394 1 Cl px 355 -0.108086 16 C px
439 0.107744 23 H s 18 0.102587 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197050D-01
MO Center= 6.4D-01, -3.1D-02, 6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141224 10 C py 260 -0.128929 12 C pz
259 -0.127110 12 C py 224 0.112858 10 C py
107 -0.110668 5 H s 204 -0.110714 9 H s
221 0.106307 10 C pz 180 0.105225 8 C px
264 -0.104494 12 C pz 83 0.101841 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055410D-01
MO Center= 4.6D-02, 6.3D-02, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137650 11 H s 282 -0.137689 13 H s
17 0.114318 1 Cl py 182 0.108555 8 C pz
84 0.102035 4 C py 18 0.100123 1 Cl pz
389 0.099285 18 H s 409 -0.099267 20 H s
122 -0.092983 6 C px 151 0.092718 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011123D-01
MO Center= -2.2D+00, 5.6D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381382 1 Cl pz 17 -0.333674 1 Cl py
22 0.310839 1 Cl s 47 0.277139 2 C s
52 0.271558 2 C px 21 0.265444 1 Cl pz
9 -0.232506 1 Cl pz 20 -0.232327 1 Cl py
8 0.203342 1 Cl py 15 0.173619 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900307D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.326189 1 Cl py 18 0.285975 1 Cl pz
20 0.227693 1 Cl py 21 0.199622 1 Cl pz
8 -0.196070 1 Cl py 9 -0.171897 1 Cl pz
14 0.146004 1 Cl py 83 -0.132682 4 C px
180 0.129555 8 C px 15 0.128004 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.293746D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787245 15 C s 129 1.718072 6 C s
158 1.718069 7 C s 245 -1.163189 11 H s
284 -1.163136 13 H s 304 1.004419 14 C s
362 1.004527 16 C s 70 -0.915669 3 H s
109 -0.824529 5 H s 206 -0.824459 9 H s
Vector 48 Occ=0.000000D+00 E= 9.721140D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.200159 6 C s 158 3.199950 7 C s
333 3.047515 15 C s 226 -2.367945 10 C s
265 -2.367961 12 C s 70 1.502229 3 H s
441 -1.367571 23 H s 51 -1.286298 2 C s
90 -1.251048 4 C s 187 -1.251044 8 C s
Vector 49 Occ=0.000000D+00 E= 1.348665D-02
MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273172 23 H s 109 -1.478940 5 H s
206 -1.479539 9 H s 391 -1.481731 18 H s
411 -1.482008 20 H s 334 -1.458349 15 C px
70 -1.358281 3 H s 421 1.279436 21 H s
461 1.279435 25 H s 22 1.238318 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.483923D-02
MO Center= 1.1D+00, -1.5D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.542139 14 C s 362 -2.542237 16 C s
189 -2.374951 8 C py 109 -2.304854 5 H s
206 2.304277 9 H s 93 -2.240758 4 C pz
431 -1.914748 22 H s 471 1.914470 26 H s
227 -1.704263 10 C px 90 1.642672 4 C s
Vector 51 Occ=0.000000D+00 E= 2.567473D-02
MO Center= -1.7D+00, -5.1D-02, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.334875 1 Cl s 51 -3.745187 2 C s
52 2.767290 2 C px 333 -2.293598 15 C s
391 -1.764572 18 H s 411 -1.764524 20 H s
23 1.600263 1 Cl px 90 -1.449281 4 C s
187 -1.449548 8 C s 421 -1.197087 21 H s
Vector 52 Occ=0.000000D+00 E= 3.230140D-02
MO Center= 4.2D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.713558 3 H s 109 -2.250760 5 H s
206 -2.251201 9 H s 54 2.199954 2 C pz
451 2.044423 24 H s 189 2.010720 8 C py
53 -1.974080 2 C py 93 -1.940653 4 C pz
22 -1.818405 1 Cl s 51 1.805760 2 C s
Vector 53 Occ=0.000000D+00 E= 3.297718D-02
MO Center= 7.2D-01, 9.2D-02, -7.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.220063 11 H s 284 -3.219788 13 H s
268 -2.577311 12 C pz 228 -2.439973 10 C py
391 1.955758 18 H s 411 -1.955880 20 H s
109 -1.904521 5 H s 206 1.904205 9 H s
92 -1.872772 4 C py 431 1.763357 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776819D-02
MO Center= 9.4D-01, -2.3D-02, 6.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.881265 1 Cl s 52 5.285133 2 C px
441 -4.254146 23 H s 334 3.985799 15 C px
333 -2.963588 15 C s 70 -2.833816 3 H s
245 2.564152 11 H s 268 2.571435 12 C pz
284 2.564797 13 H s 109 -2.515213 5 H s
Vector 55 Occ=0.000000D+00 E= 3.874049D-02
MO Center= 7.9D-01, -6.3D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.314448 5 H s 206 -3.315717 9 H s
421 -2.857512 21 H s 461 2.857854 25 H s
304 2.703359 14 C s 362 -2.703313 16 C s
189 2.680140 8 C py 391 2.575936 18 H s
411 -2.575647 20 H s 93 2.550564 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.240432D-02
MO Center= -7.6D-01, -2.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.352617 1 Cl s 52 3.681289 2 C px
441 1.988923 23 H s 391 1.861044 18 H s
411 1.860588 20 H s 23 1.514858 1 Cl px
431 -1.444138 22 H s 471 -1.444215 26 H s
266 1.198024 12 C px 245 -1.187673 11 H s
Vector 57 Occ=0.000000D+00 E= 6.440938D-02
MO Center= 1.8D+00, 3.5D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.477380 23 H s 70 4.403652 3 H s
421 4.351405 21 H s 461 4.351721 25 H s
245 -4.210848 11 H s 284 -4.210872 13 H s
334 3.411187 15 C px 51 -3.311526 2 C s
305 -2.918130 14 C px 363 -2.906891 16 C px
Vector 58 Occ=0.000000D+00 E= 6.658823D-02
MO Center= 1.6D-01, -4.8D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.515971 18 H s 411 -5.516144 20 H s
159 -3.651274 7 C px 130 3.611813 6 C px
431 -3.514835 22 H s 471 3.514749 26 H s
421 3.250128 21 H s 461 -3.249705 25 H s
109 -3.154141 5 H s 206 3.154303 9 H s
Vector 59 Occ=0.000000D+00 E= 6.992562D-02
MO Center= 3.6D-01, -3.7D-01, 4.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.557535 24 H s 333 -4.666733 15 C s
70 -4.433494 3 H s 52 4.339360 2 C px
431 -4.308580 22 H s 471 -4.308984 26 H s
109 3.939366 5 H s 206 3.936536 9 H s
22 3.817608 1 Cl s 334 3.732564 15 C px
Vector 60 Occ=0.000000D+00 E= 7.149515D-02
MO Center= 8.3D-01, -1.1D-02, 4.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.504540 11 H s 284 -7.504536 13 H s
268 -6.832174 12 C pz 228 -6.553931 10 C py
381 -6.079681 17 H s 401 6.079404 19 H s
189 5.267917 8 C py 93 5.184608 4 C pz
109 4.477310 5 H s 206 -4.479836 9 H s
Vector 61 Occ=0.000000D+00 E= 8.143443D-02
MO Center= -1.7D-01, -6.8D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.417818 2 C s 451 -6.277798 24 H s
129 -6.090078 6 C s 158 -6.090089 7 C s
333 5.318505 15 C s 441 4.431039 23 H s
334 -4.083639 15 C px 381 3.923669 17 H s
401 3.924518 19 H s 226 -3.160391 10 C s
Vector 62 Occ=0.000000D+00 E= 9.041042D-02
MO Center= 1.8D+00, -2.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.129231 2 C s 226 -10.927943 10 C s
265 -10.928731 12 C s 333 8.933499 15 C s
451 -3.997400 24 H s 91 3.557456 4 C px
188 3.483760 8 C px 441 3.353787 23 H s
334 -2.672547 15 C px 227 2.488509 10 C px
Vector 63 Occ=0.000000D+00 E= 9.296533D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.031642 17 H s 401 -5.029376 19 H s
431 -3.173013 22 H s 471 3.174120 26 H s
130 -2.965656 6 C px 159 2.925756 7 C px
391 -2.475954 18 H s 411 2.476127 20 H s
188 -2.460913 8 C px 91 2.413324 4 C px
Vector 64 Occ=0.000000D+00 E= 9.471784D-02
MO Center= 8.6D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.485593 2 C s 129 -7.434090 6 C s
158 -7.433097 7 C s 70 5.196499 3 H s
54 5.114130 2 C pz 22 -4.765019 1 Cl s
53 -4.575591 2 C py 226 -3.336964 10 C s
265 -3.336590 12 C s 90 3.304992 4 C s
Vector 65 Occ=0.000000D+00 E= 1.042812D-01
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.996372 18 H s 411 -8.996619 20 H s
381 -8.548675 17 H s 401 8.536750 19 H s
159 -8.123492 7 C px 130 8.064185 6 C px
431 7.404191 22 H s 471 -7.408359 26 H s
421 -6.700164 21 H s 461 6.701315 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046083D-01
MO Center= 1.0D-01, -8.3D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.260735 10 C s 265 -15.259050 12 C s
51 14.759451 2 C s 333 13.778129 15 C s
91 5.984871 4 C px 188 5.829389 8 C px
451 5.454331 24 H s 381 -5.367371 17 H s
401 -5.386576 19 H s 129 5.127666 6 C s
Vector 67 Occ=0.000000D+00 E= 1.089502D-01
MO Center= -9.6D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.130180 15 C s 22 -9.517909 1 Cl s
51 8.613576 2 C s 52 -6.552686 2 C px
441 5.442589 23 H s 381 4.855914 17 H s
401 4.856894 19 H s 334 -4.491688 15 C px
129 -4.381182 6 C s 158 -4.381080 7 C s
Vector 68 Occ=0.000000D+00 E= 1.162718D-01
MO Center= 1.2D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.666933 4 C py 190 6.175896 8 C pz
304 6.172726 14 C s 362 -6.181506 16 C s
228 5.719587 10 C py 268 5.669511 12 C pz
109 5.306289 5 H s 206 -5.296449 9 H s
245 -5.310740 11 H s 284 5.294205 13 H s
Vector 69 Occ=0.000000D+00 E= 1.166288D-01
MO Center= 8.8D-01, 2.7D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.271966 15 C s 51 -5.351402 2 C s
90 -4.384750 4 C s 187 -4.403000 8 C s
226 -4.218164 10 C s 284 4.223399 13 H s
245 4.200685 11 H s 265 -4.207813 12 C s
266 -3.636928 12 C px 93 -3.552360 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.182592D-01
MO Center= -1.9D-01, -5.1D-01, 5.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.651608 2 C s 226 -7.513504 10 C s
265 -7.511822 12 C s 333 6.039092 15 C s
441 -4.860987 23 H s 391 4.829540 18 H s
411 4.832927 20 H s 22 -4.571577 1 Cl s
109 4.153544 5 H s 206 4.149307 9 H s
Vector 71 Occ=0.000000D+00 E= 1.255076D-01
MO Center= 1.0D+00, -1.6D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.445583 10 C px 266 -4.236402 12 C px
189 4.154265 8 C py 93 4.080204 4 C pz
335 -4.025327 15 C py 336 -3.529742 15 C pz
304 -3.396352 14 C s 362 3.397151 16 C s
307 -3.379513 14 C pz 228 -3.320323 10 C py
Vector 72 Occ=0.000000D+00 E= 1.258223D-01
MO Center= 8.5D-02, -6.8D-01, 7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.499130 4 C pz 189 6.412186 8 C py
267 -6.339273 12 C py 304 -6.298257 14 C s
362 6.299325 16 C s 229 -5.854582 10 C pz
53 -4.712341 2 C py 90 -4.713467 4 C s
187 4.714060 8 C s 381 4.289591 17 H s
Vector 73 Occ=0.000000D+00 E= 1.265337D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.673594 24 H s 22 7.155092 1 Cl s
52 6.987995 2 C px 226 -4.898415 10 C s
265 -4.900134 12 C s 334 4.852341 15 C px
70 4.503744 3 H s 129 4.003917 6 C s
158 4.005340 7 C s 441 -3.997925 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297888D-01
MO Center= 1.1D+00, 5.1D-01, -5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.652612 2 C s 129 -10.077703 6 C s
158 -10.075448 7 C s 93 6.610978 4 C pz
189 -6.204872 8 C py 268 -5.514545 12 C pz
228 5.352378 10 C py 245 -4.499075 11 H s
284 -4.493713 13 H s 381 -4.025121 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321362D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.269424 10 C pz 245 6.984389 11 H s
284 -6.987261 13 H s 267 6.798131 12 C py
268 -4.100296 12 C pz 228 -3.178601 10 C py
381 3.172499 17 H s 401 -3.174701 19 H s
307 -3.105831 14 C pz 364 -2.979452 16 C py
Vector 76 Occ=0.000000D+00 E= 1.390125D-01
MO Center= 3.5D-01, -3.7D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.507892 17 H s 401 -4.506362 19 H s
333 4.475159 15 C s 129 -3.545007 6 C s
158 -3.543496 7 C s 70 3.131147 3 H s
190 3.127597 8 C pz 92 -3.093572 4 C py
304 2.843482 14 C s 362 2.845047 16 C s
Vector 77 Occ=0.000000D+00 E= 1.412923D-01
MO Center= 8.3D-01, -3.3D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.633702 6 C s 158 8.634099 7 C s
51 -7.617657 2 C s 22 6.976969 1 Cl s
52 6.387018 2 C px 333 -5.894276 15 C s
451 -5.612430 24 H s 266 5.260776 12 C px
227 5.169952 10 C px 70 -3.944500 3 H s
Vector 78 Occ=0.000000D+00 E= 1.426419D-01
MO Center= -4.7D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.262768 8 C py 93 6.100473 4 C pz
109 5.052897 5 H s 206 -5.052747 9 H s
90 -3.726225 4 C s 187 3.725869 8 C s
188 -3.730530 8 C px 53 -3.678145 2 C py
91 3.390608 4 C px 54 -3.226488 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438453D-01
MO Center= 2.6D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.424910 15 C s 226 -6.170497 10 C s
265 -6.170047 12 C s 334 -5.517523 15 C px
90 -5.169455 4 C s 187 -5.169236 8 C s
451 -5.065057 24 H s 441 4.858183 23 H s
129 4.217495 6 C s 158 4.217262 7 C s
Vector 80 Occ=0.000000D+00 E= 1.491954D-01
MO Center= 9.6D-01, 4.9D-02, -1.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.088250 8 C py 93 7.051683 4 C pz
229 6.331760 10 C pz 267 5.887628 12 C py
109 5.084441 5 H s 206 -5.084177 9 H s
306 4.655252 14 C py 365 4.621605 16 C pz
159 -4.482852 7 C px 130 4.427960 6 C px
Vector 81 Occ=0.000000D+00 E= 1.528103D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.402836 15 C px 51 8.174957 2 C s
441 8.156211 23 H s 70 7.203870 3 H s
22 -6.811670 1 Cl s 54 5.733538 2 C pz
52 -5.546373 2 C px 53 -5.233704 2 C py
268 -4.051966 12 C pz 228 3.984672 10 C py
Vector 82 Occ=0.000000D+00 E= 1.568933D-01
MO Center= -4.9D-01, 1.1D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.524207 1 Cl s 52 9.517801 2 C px
333 -6.520867 15 C s 70 -6.060759 3 H s
268 5.654693 12 C pz 228 -5.408391 10 C py
92 -5.253281 4 C py 129 -5.219345 6 C s
158 -5.218026 7 C s 245 5.189588 11 H s
Vector 83 Occ=0.000000D+00 E= 1.621902D-01
MO Center= 1.3D+00, -4.1D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.997510 14 C s 362 -13.000637 16 C s
90 8.197159 4 C s 187 -8.192836 8 C s
226 -7.159013 10 C s 265 7.148947 12 C s
129 6.876370 6 C s 158 -6.882733 7 C s
267 5.794821 12 C py 229 5.652321 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633882D-01
MO Center= -1.4D+00, -7.9D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.761498 2 C s 54 7.393020 2 C pz
53 -6.346473 2 C py 70 5.488816 3 H s
226 -5.119262 10 C s 265 -5.127712 12 C s
381 -4.430363 17 H s 401 -4.434061 19 H s
129 -4.297076 6 C s 158 -4.289169 7 C s
Vector 85 Occ=0.000000D+00 E= 1.693742D-01
MO Center= 8.6D-01, -5.0D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.860254 15 C s 451 -8.845434 24 H s
22 -8.735266 1 Cl s 51 8.581288 2 C s
70 8.390355 3 H s 52 -7.578100 2 C px
431 6.805822 22 H s 471 6.800677 26 H s
54 6.100827 2 C pz 53 -5.630033 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695378D-01
MO Center= 1.0D+00, -5.6D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.305255 21 H s 461 -8.303570 25 H s
268 -7.623847 12 C pz 228 -7.372987 10 C py
381 -7.355159 17 H s 401 7.339950 19 H s
245 6.900198 11 H s 284 -6.911370 13 H s
391 6.637078 18 H s 411 -6.630665 20 H s
Vector 87 Occ=0.000000D+00 E= 1.750616D-01
MO Center= -3.8D-01, -5.7D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.130558 6 C s 158 -7.129602 7 C s
304 6.541925 14 C s 362 -6.542941 16 C s
189 6.010126 8 C py 90 5.957029 4 C s
187 -5.956523 8 C s 391 -5.567610 18 H s
411 5.567514 20 H s 93 5.502573 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.794708D-01
MO Center= 4.6D-02, 8.3D-02, -9.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.105065 10 C py 268 10.077234 12 C pz
245 -7.408758 11 H s 284 7.409172 13 H s
93 -5.779148 4 C pz 189 -5.786110 8 C py
307 -5.648729 14 C pz 364 -5.293494 16 C py
391 5.134245 18 H s 411 -5.134421 20 H s
Vector 89 Occ=0.000000D+00 E= 1.821516D-01
MO Center= 1.2D+00, 1.2D-01, -8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.466057 16 C px 305 9.286517 14 C px
334 -8.426151 15 C px 333 -7.461918 15 C s
421 -6.160111 21 H s 461 -6.159797 25 H s
51 5.823796 2 C s 90 5.136045 4 C s
187 5.137968 8 C s 441 4.449519 23 H s
Vector 90 Occ=0.000000D+00 E= 1.851583D-01
MO Center= 9.0D-02, -4.5D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.272416 24 H s 381 -9.363909 17 H s
401 -9.364481 19 H s 129 8.841691 6 C s
158 8.838666 7 C s 51 -7.788956 2 C s
131 -5.333065 6 C py 161 5.200324 7 C pz
190 -5.148507 8 C pz 22 4.993905 1 Cl s
Vector 91 Occ=0.000000D+00 E= 1.898826D-01
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.586166 2 C s 226 -10.847775 10 C s
265 -10.846775 12 C s 90 10.316448 4 C s
187 10.315547 8 C s 227 8.299416 10 C px
266 8.110062 12 C px 91 7.879901 4 C px
188 7.790333 8 C px 129 -6.676593 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938904D-01
MO Center= 1.8D-01, -9.6D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.762244 14 C s 362 -13.761514 16 C s
92 11.963386 4 C py 190 11.971535 8 C pz
53 8.946117 2 C py 90 8.242650 4 C s
187 -8.248723 8 C s 381 7.972570 17 H s
401 -7.973715 19 H s 54 7.840850 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.990863D-01
MO Center= 9.9D-01, -5.1D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.619073 14 C s 362 -16.612823 16 C s
268 13.308117 12 C pz 228 12.824430 10 C py
90 10.666945 4 C s 187 -10.664847 8 C s
245 -8.211568 11 H s 284 8.215573 13 H s
129 8.057950 6 C s 158 -8.072289 7 C s
Vector 94 Occ=0.000000D+00 E= 2.010017D-01
MO Center= 1.3D+00, -7.1D-01, 8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.763085 15 C s 451 -15.716148 24 H s
51 14.759895 2 C s 334 -12.833154 15 C px
129 -12.570666 6 C s 158 -12.563715 7 C s
226 -9.386771 10 C s 265 -9.391148 12 C s
441 8.511990 23 H s 266 -8.218045 12 C px
Vector 95 Occ=0.000000D+00 E= 2.039780D-01
MO Center= -2.3D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.135518 6 C px 159 -17.958593 7 C px
381 -15.723795 17 H s 401 15.730072 19 H s
91 -14.999061 4 C px 188 14.973128 8 C px
267 -14.396328 12 C py 229 -13.775518 10 C pz
391 10.453081 18 H s 411 -10.454616 20 H s
Vector 96 Occ=0.000000D+00 E= 2.098029D-01
MO Center= 2.1D+00, -2.3D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.397264 10 C px 266 -16.452339 12 C px
304 -16.428432 14 C s 362 16.425226 16 C s
307 -14.889326 14 C pz 335 -14.262362 15 C py
364 -13.789756 16 C py 336 -12.524472 15 C pz
365 9.280030 16 C pz 265 -9.031485 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108356D-01
MO Center= 5.0D-01, 2.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.863416 15 C s 226 -28.702400 10 C s
265 -28.679490 12 C s 52 -27.934437 2 C px
22 -23.680562 1 Cl s 129 18.210585 6 C s
158 18.196854 7 C s 51 16.366527 2 C s
91 14.496859 4 C px 188 14.293921 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125600D-01
MO Center= 4.3D-01, -7.1D-02, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.728911 2 C s 226 -22.697059 10 C s
265 -22.687443 12 C s 129 -19.935101 6 C s
158 -19.939180 7 C s 90 13.919287 4 C s
187 13.912346 8 C s 52 10.507185 2 C px
266 9.970622 12 C px 227 9.686477 10 C px
Vector 99 Occ=0.000000D+00 E= 2.180197D-01
MO Center= -5.7D-01, -6.3D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.943991 7 C py 132 21.365182 6 C pz
190 -16.300708 8 C pz 92 -15.101250 4 C py
266 -13.364202 12 C px 227 13.127188 10 C px
90 12.832060 4 C s 187 -12.833341 8 C s
93 11.858179 4 C pz 229 11.652754 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.269449D-01
MO Center= 6.7D-01, -9.0D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.798718 15 C s 226 -16.975974 10 C s
265 -16.972961 12 C s 90 -10.176248 4 C s
187 -10.179535 8 C s 129 7.557189 6 C s
158 7.554257 7 C s 93 -7.448278 4 C pz
189 7.447383 8 C py 307 -6.527363 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.340785D-01
MO Center= 5.5D-02, 2.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.592224 10 C s 265 13.591501 12 C s
129 -9.674818 6 C s 158 -9.674787 7 C s
333 -6.881127 15 C s 52 -6.523513 2 C px
90 6.023120 4 C s 187 6.022649 8 C s
190 5.797533 8 C pz 268 -5.697143 12 C pz
Vector 102 Occ=0.000000D+00 E= 2.393650D-01
MO Center= -2.6D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.479618 8 C pz 229 -17.749881 10 C pz
267 -17.226078 12 C py 92 16.654145 4 C py
53 13.588696 2 C py 93 -12.190853 4 C pz
54 11.910098 2 C pz 160 -10.608123 7 C py
91 -10.130431 4 C px 188 9.850634 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436805D-01
MO Center= 5.5D-01, 4.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.608070 12 C py 304 30.271190 14 C s
362 -30.271865 16 C s 229 29.680971 10 C pz
90 24.687492 4 C s 187 -24.671741 8 C s
129 19.589311 6 C s 158 -19.656799 7 C s
228 19.269841 10 C py 268 14.929085 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.458864D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.344074 6 C s 158 25.290227 7 C s
226 -24.504486 10 C s 265 -24.469306 12 C s
333 10.599769 15 C s 93 -10.536936 4 C pz
189 10.121956 8 C py 91 9.163869 4 C px
188 8.971599 8 C px 227 8.820757 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544661D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.031357 2 C px 22 15.350088 1 Cl s
129 14.405602 6 C s 158 14.408901 7 C s
226 -10.844812 10 C s 265 -10.847905 12 C s
266 9.981471 12 C px 227 9.885193 10 C px
334 8.073429 15 C px 451 7.235235 24 H s
Vector 106 Occ=0.000000D+00 E= 2.712654D-01
MO Center= 1.8D-01, 7.0D-02, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.801439 2 C px 129 18.324069 6 C s
158 18.327296 7 C s 22 18.077983 1 Cl s
226 -17.135502 10 C s 265 -17.140515 12 C s
333 12.747212 15 C s 90 -11.774552 4 C s
187 -11.768730 8 C s 51 -9.795618 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745492D-01
MO Center= -1.2D-01, -2.1D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.869918 7 C py 132 10.209700 6 C pz
190 -8.491283 8 C pz 92 -7.913042 4 C py
307 7.871161 14 C pz 364 7.681384 16 C py
53 -6.436580 2 C py 335 6.250042 15 C py
226 -5.986491 10 C s 265 5.965218 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778707D-01
MO Center= -9.1D-01, 3.3D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.122781 1 Cl s 52 39.963324 2 C px
333 -32.269590 15 C s 266 13.716221 12 C px
227 13.624679 10 C px 23 11.916067 1 Cl px
129 10.789782 6 C s 158 10.789521 7 C s
229 8.682913 10 C pz 226 -8.527466 10 C s
Vector 109 Occ=0.000000D+00 E= 2.860147D-01
MO Center= -3.1D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.799119 2 C s 333 10.682104 15 C s
90 -10.085620 4 C s 187 -10.084887 8 C s
22 9.862164 1 Cl s 227 -5.251056 10 C px
266 -5.274787 12 C px 304 4.175080 14 C s
362 4.173174 16 C s 52 3.795308 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985665D-01
MO Center= 2.8D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.040639 2 C s 333 16.950708 15 C s
226 -13.319196 10 C s 265 -13.322233 12 C s
54 7.259233 2 C pz 381 -6.944861 17 H s
401 -6.946838 19 H s 53 -6.398833 2 C py
161 6.206649 7 C pz 129 -6.138846 6 C s
Vector 111 Occ=0.000000D+00 E= 2.999297D-01
MO Center= 8.4D-01, -3.3D-02, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.398792 12 C py 229 9.823333 10 C pz
189 -9.048532 8 C py 93 -8.892990 4 C pz
159 6.941623 7 C px 130 -6.786830 6 C px
91 5.890979 4 C px 305 -5.766146 14 C px
222 -5.720382 10 C s 261 5.720144 12 C s
Vector 112 Occ=0.000000D+00 E= 3.027674D-01
MO Center= 1.6D+00, -2.8D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.622261 12 C px 227 17.416225 10 C px
365 16.458550 16 C pz 306 15.557074 14 C py
90 12.294435 4 C s 187 -12.294220 8 C s
431 10.439482 22 H s 471 -10.439666 26 H s
129 9.408727 6 C s 158 -9.413501 7 C s
Vector 113 Occ=0.000000D+00 E= 3.112449D-01
MO Center= 1.1D+00, -8.4D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.598852 2 C s 334 -10.333892 15 C px
329 -8.166919 15 C s 441 8.042037 23 H s
159 -7.520678 7 C px 130 -7.299760 6 C px
129 -6.929435 6 C s 158 -6.928910 7 C s
54 6.045503 2 C pz 333 -5.810749 15 C s
Vector 114 Occ=0.000000D+00 E= 3.153493D-01
MO Center= 1.4D-01, -3.8D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.941280 6 C s 154 5.940240 7 C s
188 -5.865282 8 C px 91 5.709126 4 C px
266 5.468969 12 C px 335 5.338400 15 C py
227 -5.293876 10 C px 222 -5.177490 10 C s
261 5.176813 12 C s 307 5.068100 14 C pz
Vector 115 Occ=0.000000D+00 E= 3.166182D-01
MO Center= 6.6D-01, -1.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.142362 2 C px 22 22.667924 1 Cl s
333 -14.458986 15 C s 51 -12.638012 2 C s
334 11.649835 15 C px 54 -8.882767 2 C pz
53 8.689503 2 C py 226 7.945058 10 C s
265 7.946159 12 C s 91 -7.587271 4 C px
Vector 116 Occ=0.000000D+00 E= 3.257347D-01
MO Center= 6.4D-01, -9.8D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.528211 8 C py 93 11.604273 4 C pz
267 -10.433422 12 C py 227 10.279615 10 C px
229 -9.940926 10 C pz 266 -9.855514 12 C px
92 6.334680 4 C py 109 6.316477 5 H s
206 -6.318768 9 H s 91 -4.916685 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276934D-01
MO Center= 8.4D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.099980 10 C s 265 18.098851 12 C s
129 -15.682547 6 C s 158 -15.679776 7 C s
52 -15.068929 2 C px 22 -12.610085 1 Cl s
266 -9.342271 12 C px 227 -9.241326 10 C px
86 6.631355 4 C s 183 6.628818 8 C s
Vector 118 Occ=0.000000D+00 E= 3.319283D-01
MO Center= 3.0D-01, -1.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.480831 2 C s 90 14.958032 4 C s
187 14.950926 8 C s 129 -14.741288 6 C s
158 -14.747754 7 C s 226 -13.056595 10 C s
265 -13.050210 12 C s 52 12.466160 2 C px
266 11.403789 12 C px 227 11.204877 10 C px
Vector 119 Occ=0.000000D+00 E= 3.348417D-01
MO Center= 4.4D-01, 2.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.741799 14 C s 362 -13.737622 16 C s
228 8.241340 10 C py 92 8.159294 4 C py
188 -7.708969 8 C px 268 7.636316 12 C pz
109 7.559940 5 H s 206 -7.564765 9 H s
91 7.175220 4 C px 190 7.124909 8 C pz
Vector 120 Occ=0.000000D+00 E= 3.441529D-01
MO Center= 6.5D-01, 1.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 59.740583 2 C s 129 -25.467905 6 C s
158 -25.465744 7 C s 22 -23.568567 1 Cl s
90 18.051935 4 C s 187 18.049268 8 C s
226 -15.780961 10 C s 265 -15.782796 12 C s
93 15.572012 4 C pz 333 15.560439 15 C s
Vector 121 Occ=0.000000D+00 E= 3.484099D-01
MO Center= 8.0D-01, 6.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.941412 12 C pz 228 23.370849 10 C py
93 -15.674510 4 C pz 189 -14.591257 8 C py
245 -12.970366 11 H s 284 12.974902 13 H s
222 10.185104 10 C s 261 -10.186420 12 C s
190 9.606264 8 C pz 92 7.689685 4 C py
Vector 122 Occ=0.000000D+00 E= 3.590013D-01
MO Center= 7.4D-01, -5.9D-03, -2.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 -8.677907 12 C pz 229 8.510241 10 C pz
228 -7.658334 10 C py 267 7.218648 12 C py
189 6.828641 8 C py 93 6.695660 4 C pz
284 -6.672537 13 H s 265 6.588945 12 C s
245 6.551172 11 H s 125 -6.185505 6 C s
Vector 123 Occ=0.000000D+00 E= 3.590164D-01
MO Center= 8.3D-01, 1.5D-01, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.202143 2 C s 226 -27.954590 10 C s
265 -27.562405 12 C s 333 24.875069 15 C s
22 -13.546568 1 Cl s 54 9.030381 2 C pz
53 -8.098356 2 C py 90 5.447634 4 C s
70 5.376331 3 H s 187 5.241535 8 C s
Vector 124 Occ=0.000000D+00 E= 3.708777D-01
MO Center= -9.1D-01, -6.6D-01, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.952184 7 C px 130 21.657300 6 C px
391 13.426919 18 H s 411 -13.427598 20 H s
188 12.228180 8 C px 91 -12.104030 4 C px
381 -10.405270 17 H s 401 10.403508 19 H s
304 -10.318496 14 C s 362 10.317848 16 C s
Vector 125 Occ=0.000000D+00 E= 3.799884D-01
MO Center= 1.2D+00, -1.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.431183 15 C s 129 -15.206890 6 C s
158 -15.208214 7 C s 334 -14.847948 15 C px
266 -12.447699 12 C px 227 -12.134778 10 C px
451 -11.889775 24 H s 304 10.058408 14 C s
362 10.054014 16 C s 92 -9.036993 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826236D-01
MO Center= 1.7D-01, 6.6D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.556016 4 C pz 189 10.844737 8 C py
130 -10.332638 6 C px 159 10.091877 7 C px
304 -8.625549 14 C s 362 8.628559 16 C s
53 -8.326991 2 C py 228 -7.822655 10 C py
268 -7.636848 12 C pz 54 -7.303268 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.913750D-01
MO Center= 5.6D-01, -6.2D-01, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.630254 2 C s 129 -20.924314 6 C s
158 -20.936034 7 C s 333 -15.485872 15 C s
90 10.897405 4 C s 187 10.880409 8 C s
266 8.022210 12 C px 227 7.862032 10 C px
52 7.676295 2 C px 304 -7.652936 14 C s
Vector 128 Occ=0.000000D+00 E= 3.939946D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.966286 14 C s 362 -31.961051 16 C s
90 20.592066 4 C s 187 -20.595114 8 C s
129 17.510850 6 C s 158 -17.500826 7 C s
226 -15.812641 10 C s 265 15.803129 12 C s
364 9.853408 16 C py 307 9.505942 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.315985D-01
MO Center= -5.6D-01, 4.4D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.841810 10 C s 265 8.844323 12 C s
54 -6.600036 2 C pz 51 -6.293531 2 C s
53 5.711018 2 C py 47 5.255234 2 C s
70 -5.156681 3 H s 329 -4.364278 15 C s
129 -3.874334 6 C s 158 -3.876755 7 C s
Vector 130 Occ=0.000000D+00 E= 4.335593D-01
MO Center= 3.2D-01, -3.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.055417 2 C px 22 13.684036 1 Cl s
333 -10.315110 15 C s 51 -8.773325 2 C s
125 -7.384439 6 C s 154 -7.385469 7 C s
268 6.749080 12 C pz 228 -6.084727 10 C py
334 -5.953301 15 C px 441 5.515835 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397229D-01
MO Center= -8.2D-01, -7.1D-02, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.754924 1 Cl s 52 14.532258 2 C px
333 -8.932006 15 C s 125 7.912712 6 C s
154 7.914380 7 C s 451 7.868222 24 H s
51 -7.142682 2 C s 334 6.111406 15 C px
381 -5.847143 17 H s 401 -5.848665 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453857D-01
MO Center= -5.0D-01, -9.2D-02, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.860640 4 C s 183 -7.861047 8 C s
267 6.935527 12 C py 229 6.665940 10 C pz
90 6.001932 4 C s 187 -6.001154 8 C s
222 5.696938 10 C s 261 -5.696004 12 C s
129 5.225640 6 C s 158 -5.229072 7 C s
Vector 133 Occ=0.000000D+00 E= 4.568225D-01
MO Center= -4.8D-01, 2.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.426839 14 C s 362 -14.431163 16 C s
90 10.439571 4 C s 187 -10.436279 8 C s
226 -8.991451 10 C s 265 8.959092 12 C s
129 8.902714 6 C s 158 -8.899462 7 C s
92 5.956190 4 C py 190 5.794474 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.576305D-01
MO Center= 9.3D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 20.069688 10 C s 265 20.084489 12 C s
51 -17.159572 2 C s 333 -10.135311 15 C s
52 -9.954615 2 C px 22 -8.512947 1 Cl s
54 -7.228413 2 C pz 227 -6.897995 10 C px
266 -6.890702 12 C px 53 5.971484 2 C py
Vector 135 Occ=0.000000D+00 E= 4.682822D-01
MO Center= 1.5D-01, -9.6D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.818353 2 C s 129 -8.886203 6 C s
158 -8.892946 7 C s 333 5.891743 15 C s
329 5.724627 15 C s 47 4.432425 2 C s
226 -4.025109 10 C s 265 -4.017917 12 C s
190 3.586917 8 C pz 334 -3.401256 15 C px
Vector 136 Occ=0.000000D+00 E= 4.780900D-01
MO Center= -1.3D+00, 1.4D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.769869 1 Cl s 52 14.096591 2 C px
51 -9.241422 2 C s 333 -8.661374 15 C s
334 6.014606 15 C px 47 -5.562186 2 C s
90 -5.577096 4 C s 187 -5.576998 8 C s
129 5.412935 6 C s 158 5.412482 7 C s
Vector 137 Occ=0.000000D+00 E= 4.833310D-01
MO Center= -1.0D-01, 6.0D-02, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.363271 6 C s 158 10.359890 7 C s
226 -6.669787 10 C s 265 -6.667394 12 C s
329 6.094812 15 C s 333 5.126674 15 C s
51 -4.876721 2 C s 22 4.650216 1 Cl s
86 4.523734 4 C s 183 4.523849 8 C s
Vector 138 Occ=0.000000D+00 E= 4.994939D-01
MO Center= -1.0D+00, 8.9D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.791772 14 C s 362 -14.792333 16 C s
90 10.354789 4 C s 187 -10.356148 8 C s
129 8.644625 6 C s 158 -8.643408 7 C s
226 -6.950770 10 C s 265 6.949715 12 C s
267 6.079947 12 C py 229 5.625356 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.078537D-01
MO Center= 1.9D-02, 1.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.822395 14 C s 362 -11.823170 16 C s
86 -6.178053 4 C s 183 6.178916 8 C s
90 6.100907 4 C s 187 -6.104050 8 C s
129 5.244412 6 C s 158 -5.240233 7 C s
266 -4.732581 12 C px 227 4.470392 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111624D-01
MO Center= 4.2D-01, 4.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.447552 2 C s 226 -15.359083 10 C s
265 -15.358985 12 C s 333 15.211908 15 C s
22 -9.056836 1 Cl s 47 -7.873155 2 C s
91 5.994640 4 C px 188 5.909739 8 C px
267 5.725076 12 C py 229 -5.617686 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.183136D-01
MO Center= 4.2D-01, 3.1D-02, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.615113 10 C s 265 14.625972 12 C s
333 -12.052359 15 C s 300 -8.841961 14 C s
358 -8.847662 16 C s 90 7.848253 4 C s
187 7.830455 8 C s 22 -6.065401 1 Cl s
129 -5.820978 6 C s 158 -5.835584 7 C s
Vector 142 Occ=0.000000D+00 E= 5.189327D-01
MO Center= 9.0D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.739829 4 C s 187 -9.753349 8 C s
129 8.317480 6 C s 158 -8.306331 7 C s
304 8.092883 14 C s 362 -8.095799 16 C s
222 6.682845 10 C s 261 -6.681725 12 C s
267 6.292827 12 C py 226 -5.921536 10 C s
Vector 143 Occ=0.000000D+00 E= 5.227911D-01
MO Center= 3.6D-01, -9.3D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.597114 1 Cl s 129 13.487751 6 C s
158 13.486044 7 C s 51 -11.296158 2 C s
52 7.298562 2 C px 226 -7.294392 10 C s
265 -7.293880 12 C s 93 -6.463791 4 C pz
189 6.463604 8 C py 90 -5.942116 4 C s
Vector 144 Occ=0.000000D+00 E= 5.322331D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.557584 1 Cl s 51 -12.052862 2 C s
333 -10.823853 15 C s 52 10.512869 2 C px
129 8.846503 6 C s 158 8.847423 7 C s
300 6.361257 14 C s 358 6.361404 16 C s
329 -5.951835 15 C s 266 5.083473 12 C px
Vector 145 Occ=0.000000D+00 E= 5.437830D-01
MO Center= 1.2D+00, -2.7D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.494107 4 C s 183 -7.494618 8 C s
267 6.807172 12 C py 229 6.549251 10 C pz
431 -6.291203 22 H s 471 6.290726 26 H s
306 -5.770465 14 C py 365 -5.330643 16 C pz
381 4.996773 17 H s 401 -4.995325 19 H s
Vector 146 Occ=0.000000D+00 E= 5.523977D-01
MO Center= 2.7D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.212441 15 C s 129 8.000571 6 C s
158 7.997653 7 C s 226 -7.674516 10 C s
265 -7.670815 12 C s 451 -6.846768 24 H s
47 6.559551 2 C s 381 4.946413 17 H s
401 4.942598 19 H s 161 -4.749913 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.547795D-01
MO Center= 5.8D-01, -8.5D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.190899 10 C s 261 -7.190240 12 C s
90 4.971243 4 C s 187 -4.967315 8 C s
305 4.645598 14 C px 363 -4.666517 16 C px
131 4.496499 6 C py 381 4.379179 17 H s
401 -4.382248 19 H s 161 4.295374 7 C pz
Vector 148 Occ=0.000000D+00 E= 5.612267D-01
MO Center= 5.0D-01, -2.1D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.961077 6 C s 154 -9.962231 7 C s
304 8.032744 14 C s 362 -8.033948 16 C s
229 7.914981 10 C pz 267 7.833118 12 C py
90 5.525301 4 C s 187 -5.521122 8 C s
226 -3.995536 10 C s 265 4.007220 12 C s
Vector 149 Occ=0.000000D+00 E= 5.666391D-01
MO Center= 5.5D-01, -8.8D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.435753 15 C s 226 -7.272550 10 C s
265 -7.269513 12 C s 329 6.404005 15 C s
129 4.814004 6 C s 158 4.810850 7 C s
90 -3.789130 4 C s 187 -3.793810 8 C s
52 -3.707567 2 C px 86 3.679531 4 C s
Vector 150 Occ=0.000000D+00 E= 5.815748D-01
MO Center= 1.7D-01, 8.5D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.300825 2 C px 22 9.084782 1 Cl s
333 -5.972404 15 C s 51 5.484649 2 C s
329 -5.474351 15 C s 190 4.155299 8 C pz
358 4.115439 16 C s 92 -4.094709 4 C py
300 4.102778 14 C s 86 3.746967 4 C s
Vector 151 Occ=0.000000D+00 E= 5.831477D-01
MO Center= 8.9D-02, -4.0D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.914123 2 C s 226 -13.147083 10 C s
265 -13.146971 12 C s 22 -6.749284 1 Cl s
222 5.281697 10 C s 261 5.288118 12 C s
333 5.080003 15 C s 129 5.047812 6 C s
158 5.047848 7 C s 334 -4.585178 15 C px
Vector 152 Occ=0.000000D+00 E= 5.839940D-01
MO Center= 1.3D+00, 2.5D-02, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.058903 10 C s 261 -7.056395 12 C s
300 6.913415 14 C s 358 -6.901316 16 C s
228 4.390145 10 C py 268 4.411970 12 C pz
306 -4.155930 14 C py 365 -4.173113 16 C pz
130 3.867425 6 C px 159 -3.833054 7 C px
Vector 153 Occ=0.000000D+00 E= 5.879916D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.747657 14 C s 329 -8.755292 15 C s
358 8.752509 16 C s 333 -8.684442 15 C s
47 -4.956987 2 C s 304 -4.322990 14 C s
362 -4.322932 16 C s 70 4.240652 3 H s
54 4.024345 2 C pz 129 3.881003 6 C s
Vector 154 Occ=0.000000D+00 E= 5.936601D-01
MO Center= -5.7D-02, -2.6D-01, 2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.050157 10 C s 261 -6.056654 12 C s
229 4.064491 10 C pz 267 4.065520 12 C py
224 -2.672412 10 C py 127 2.543196 6 C py
264 -2.439413 12 C pz 364 -2.401101 16 C py
156 2.374132 7 C py 157 2.242691 7 C pz
Vector 155 Occ=0.000000D+00 E= 5.986707D-01
MO Center= 3.7D-01, -3.0D-02, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.981872 15 C s 226 -6.194364 10 C s
265 -6.192568 12 C s 222 5.665435 10 C s
261 5.657005 12 C s 22 5.367208 1 Cl s
51 -5.070952 2 C s 90 -4.992073 4 C s
187 -4.993662 8 C s 129 4.819311 6 C s
Vector 156 Occ=0.000000D+00 E= 6.027383D-01
MO Center= 7.9D-01, -1.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.662647 10 C s 261 -9.659639 12 C s
125 9.542634 6 C s 154 -9.541361 7 C s
304 -7.889249 14 C s 362 7.889809 16 C s
267 -5.081248 12 C py 229 -4.938670 10 C pz
91 -4.315127 4 C px 161 -4.317731 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.177511D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.839753 6 C s 154 12.839953 7 C s
86 11.912471 4 C s 183 -11.905823 8 C s
222 8.412722 10 C s 261 -8.413991 12 C s
304 -6.361191 14 C s 362 6.360802 16 C s
161 4.443445 7 C pz 131 4.369043 6 C py
Vector 158 Occ=0.000000D+00 E= 6.203005D-01
MO Center= 1.6D+00, -3.6D-01, 4.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.562411 15 C s 226 6.598146 10 C s
265 6.598057 12 C s 451 -6.534713 24 H s
129 -6.254278 6 C s 158 -6.253739 7 C s
300 -4.582203 14 C s 358 -4.580595 16 C s
69 -3.999831 3 H s 47 3.901475 2 C s
Vector 159 Occ=0.000000D+00 E= 6.253644D-01
MO Center= 4.0D-01, -3.9D-02, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.886817 2 C s 52 10.081009 2 C px
22 8.792943 1 Cl s 86 -8.592422 4 C s
183 -8.600524 8 C s 129 7.079246 6 C s
158 7.078717 7 C s 54 -6.439152 2 C pz
333 6.170491 15 C s 53 6.022013 2 C py
Vector 160 Occ=0.000000D+00 E= 6.341609D-01
MO Center= 3.7D-01, -4.4D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.146835 12 C px 227 8.095948 10 C px
125 7.502634 6 C s 154 -7.505786 7 C s
300 -7.190658 14 C s 358 7.183320 16 C s
90 5.755977 4 C s 187 -5.756497 8 C s
304 5.025235 14 C s 362 -5.022043 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379209D-01
MO Center= 5.5D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 14.044907 6 C s 158 14.040837 7 C s
226 -14.029536 10 C s 265 -14.027753 12 C s
22 13.238583 1 Cl s 52 10.647140 2 C px
300 9.769728 14 C s 358 9.774320 16 C s
227 9.114682 10 C px 266 9.125010 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423366D-01
MO Center= 1.9D-01, -7.6D-03, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.784135 1 Cl s 51 -20.133826 2 C s
52 10.323797 2 C px 90 -9.933274 4 C s
187 -9.933022 8 C s 125 9.465962 6 C s
154 9.464763 7 C s 329 -5.733331 15 C s
129 5.670097 6 C s 158 5.669340 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507087D-01
MO Center= 8.2D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.483497 2 C px 51 11.692429 2 C s
22 8.630670 1 Cl s 226 -8.550208 10 C s
265 -8.546269 12 C s 334 6.486182 15 C px
227 6.272577 10 C px 266 6.235905 12 C px
268 6.109602 12 C pz 228 -5.248257 10 C py
Vector 164 Occ=0.000000D+00 E= 6.531265D-01
MO Center= 2.6D-01, -9.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.947265 14 C s 362 -13.947294 16 C s
267 13.091644 12 C py 229 12.743690 10 C pz
130 -9.863450 6 C px 159 9.633886 7 C px
222 -9.227550 10 C s 261 9.228383 12 C s
227 -9.094434 10 C px 91 8.821916 4 C px
Vector 165 Occ=0.000000D+00 E= 6.614013D-01
MO Center= 9.6D-01, -2.2D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.589756 10 C s 261 -8.589636 12 C s
92 -7.726156 4 C py 190 -7.687700 8 C pz
160 6.865730 7 C py 365 -6.771840 16 C pz
132 6.726468 6 C pz 306 -6.614752 14 C py
304 -5.677115 14 C s 362 5.679202 16 C s
Vector 166 Occ=0.000000D+00 E= 6.656578D-01
MO Center= 7.8D-01, -4.2D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.035621 12 C px 227 9.682823 10 C px
365 9.413377 16 C pz 90 8.671622 4 C s
187 -8.673327 8 C s 306 8.541775 14 C py
307 -7.738314 14 C pz 364 -6.623546 16 C py
132 6.109684 6 C pz 335 -5.977494 15 C py
Vector 167 Occ=0.000000D+00 E= 6.670380D-01
MO Center= -3.9D-01, -7.1D-02, 6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 21.889670 1 Cl s 226 -21.679402 10 C s
265 -21.672084 12 C s 51 20.097792 2 C s
52 19.357125 2 C px 227 9.954931 10 C px
266 9.953702 12 C px 329 7.789101 15 C s
6 -7.384895 1 Cl s 54 5.987907 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.739548D-01
MO Center= 4.1D-01, 4.5D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.278227 10 C s 261 -10.275878 12 C s
268 9.407444 12 C pz 228 9.358185 10 C py
300 5.876313 14 C s 358 -5.876117 16 C s
245 -5.028868 11 H s 284 5.027723 13 H s
244 -4.944206 11 H s 283 4.943186 13 H s
Vector 169 Occ=0.000000D+00 E= 6.800008D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.487591 6 C s 158 16.487720 7 C s
329 13.714646 15 C s 51 -12.547651 2 C s
334 8.233968 15 C px 125 -7.676284 6 C s
154 -7.673850 7 C s 159 7.160853 7 C px
130 6.995803 6 C px 86 -6.736443 4 C s
Vector 170 Occ=0.000000D+00 E= 6.933887D-01
MO Center= 4.0D-01, 5.2D-02, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.986141 8 C py 93 12.873977 4 C pz
222 -10.395043 10 C s 261 10.397197 12 C s
109 7.061677 5 H s 206 -7.062770 9 H s
268 -6.681914 12 C pz 159 6.325836 7 C px
130 -6.265276 6 C px 227 6.139002 10 C px
Vector 171 Occ=0.000000D+00 E= 6.989653D-01
MO Center= 2.0D-01, -3.4D-02, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.562858 12 C pz 228 17.882225 10 C py
93 -12.656415 4 C pz 189 -11.977193 8 C py
159 11.530014 7 C px 130 -11.250899 6 C px
245 -7.961031 11 H s 284 7.962568 13 H s
222 7.858558 10 C s 261 -7.864591 12 C s
Vector 172 Occ=0.000000D+00 E= 7.004538D-01
MO Center= 1.4D+00, -2.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.709775 6 C s 158 18.706653 7 C s
51 -16.678429 2 C s 334 14.635162 15 C px
333 -9.615730 15 C s 363 -7.522970 16 C px
305 -7.391951 14 C px 450 6.923717 24 H s
227 6.723753 10 C px 266 6.695082 12 C px
Vector 173 Occ=0.000000D+00 E= 7.045395D-01
MO Center= 2.4D-01, 1.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.697543 2 C s 226 -33.342167 10 C s
265 -33.342634 12 C s 333 32.239577 15 C s
22 -20.598737 1 Cl s 129 -16.854996 6 C s
158 -16.852481 7 C s 54 13.729212 2 C pz
334 -12.892177 15 C px 53 -12.464722 2 C py
Vector 174 Occ=0.000000D+00 E= 7.132447D-01
MO Center= 4.1D-01, -4.5D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.466197 6 C px 159 -13.472729 7 C px
304 12.238132 14 C s 362 -12.241714 16 C s
90 11.906698 4 C s 187 -11.904821 8 C s
300 9.655884 14 C s 358 -9.656450 16 C s
267 8.824800 12 C py 229 8.344053 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.180500D-01
MO Center= 4.8D-01, -2.7D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 22.308095 15 C s 47 -17.258001 2 C s
226 -16.127045 10 C s 265 -16.123013 12 C s
129 11.974888 6 C s 158 11.968857 7 C s
86 10.620620 4 C s 183 10.616616 8 C s
334 -6.917715 15 C px 189 6.593850 8 C py
Vector 176 Occ=0.000000D+00 E= 7.208915D-01
MO Center= -1.6D-01, 1.5D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.071900 2 C s 226 -18.366602 10 C s
265 -18.366429 12 C s 333 13.658579 15 C s
22 -11.987994 1 Cl s 268 -11.081787 12 C pz
228 10.765924 10 C py 329 10.090279 15 C s
54 9.577652 2 C pz 189 -8.785589 8 C py
Vector 177 Occ=0.000000D+00 E= 7.274618D-01
MO Center= 1.1D-01, 2.6D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.297539 2 C s 129 -16.661158 6 C s
158 -16.653854 7 C s 90 14.921892 4 C s
187 14.927621 8 C s 222 13.260716 10 C s
261 13.262226 12 C s 226 -11.088160 10 C s
265 -11.092587 12 C s 93 10.704756 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.335752D-01
MO Center= 8.0D-01, -2.1D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.494602 14 C s 362 -28.496979 16 C s
90 19.423011 4 C s 187 -19.417705 8 C s
129 17.593112 6 C s 158 -17.600236 7 C s
226 -16.132432 10 C s 265 16.120240 12 C s
92 9.715091 4 C py 189 9.443828 8 C py
Vector 179 Occ=0.000000D+00 E= 7.494190D-01
MO Center= 9.2D-02, 1.7D-02, -1.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.530401 4 C s 183 -15.527075 8 C s
227 -4.541324 10 C px 266 4.487263 12 C px
82 -3.870722 4 C s 154 3.867081 7 C s
179 3.866254 8 C s 125 -3.833524 6 C s
300 3.813179 14 C s 358 -3.815385 16 C s
Vector 180 Occ=0.000000D+00 E= 7.498114D-01
MO Center= -3.1D-01, 9.7D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.711289 2 C s 222 13.931992 10 C s
261 13.927259 12 C s 226 -12.357325 10 C s
265 -12.362531 12 C s 52 11.909106 2 C px
22 11.799276 1 Cl s 125 7.690857 6 C s
154 7.675680 7 C s 51 6.978231 2 C s
Vector 181 Occ=0.000000D+00 E= 7.653632D-01
MO Center= -9.4D-02, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.751330 4 C s 183 -18.743827 8 C s
304 -12.162682 14 C s 362 12.157789 16 C s
222 -7.800595 10 C s 261 7.802335 12 C s
90 -5.859818 4 C s 187 5.866005 8 C s
92 -5.625426 4 C py 226 5.528561 10 C s
Vector 182 Occ=0.000000D+00 E= 7.695442D-01
MO Center= 4.8D-01, -5.2D-02, 8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.966097 2 C s 333 17.320481 15 C s
329 -11.082248 15 C s 86 -9.839004 4 C s
183 -9.849607 8 C s 52 -6.588290 2 C px
226 -6.377189 10 C s 265 -6.382427 12 C s
22 -5.955933 1 Cl s 43 -5.682055 2 C s
Vector 183 Occ=0.000000D+00 E= 7.829660D-01
MO Center= 1.1D-01, 8.8D-02, -9.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.305530 1 Cl s 52 10.519768 2 C px
86 -8.946577 4 C s 183 -8.947793 8 C s
333 -8.569521 15 C s 300 -6.284947 14 C s
358 -6.289258 16 C s 268 5.502352 12 C pz
6 -4.982531 1 Cl s 228 -4.878702 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975168D-01
MO Center= 5.0D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.795131 2 C s 329 11.922706 15 C s
333 -10.595340 15 C s 86 10.112926 4 C s
183 10.116024 8 C s 125 -9.460065 6 C s
154 -9.456167 7 C s 47 7.027038 2 C s
226 -7.013218 10 C s 265 -7.014129 12 C s
Vector 185 Occ=0.000000D+00 E= 8.037455D-01
MO Center= 3.8D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.589214 14 C s 358 -11.590235 16 C s
222 -9.813588 10 C s 261 9.813380 12 C s
125 -7.240166 6 C s 154 7.242947 7 C s
86 -5.568914 4 C s 183 5.569425 8 C s
93 4.950948 4 C pz 189 4.930824 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332222D-01
MO Center= 6.0D-01, 1.5D-02, 9.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.597134 4 C s 183 16.597907 8 C s
329 12.814017 15 C s 300 -8.602806 14 C s
358 -8.600974 16 C s 51 -6.588899 2 C s
6 6.436466 1 Cl s 222 -6.172148 10 C s
261 -6.168634 12 C s 125 -5.539890 6 C s
Vector 187 Occ=0.000000D+00 E= 8.516494D-01
MO Center= 8.5D-01, -2.6D-01, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.532743 10 C s 261 -14.532269 12 C s
125 13.547531 6 C s 154 -13.549644 7 C s
304 -4.699006 14 C s 362 4.699999 16 C s
86 4.330461 4 C s 183 -4.326627 8 C s
218 -3.467900 10 C s 257 3.467952 12 C s
Vector 188 Occ=0.000000D+00 E= 8.608672D-01
MO Center= -5.9D-01, 5.2D-02, -8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.389101 15 C s 300 -8.197487 14 C s
358 -8.200340 16 C s 222 7.660281 10 C s
261 7.664528 12 C s 51 5.142411 2 C s
226 -4.771151 10 C s 265 -4.771975 12 C s
6 -4.210283 1 Cl s 86 3.991870 4 C s
Vector 189 Occ=0.000000D+00 E= 8.735325D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.237729 6 C s 154 -19.239775 7 C s
86 -6.581564 4 C s 183 6.583440 8 C s
222 5.066852 10 C s 261 -5.063092 12 C s
121 -4.781787 6 C s 150 4.781802 7 C s
127 3.226155 6 C py 157 3.189025 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.920145D-01
MO Center= -7.9D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.180665 1 Cl s 52 14.140851 2 C px
129 8.680553 6 C s 158 8.680015 7 C s
51 -8.169783 2 C s 90 -5.804221 4 C s
187 -5.804289 8 C s 86 5.195352 4 C s
183 5.197955 8 C s 6 5.040939 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.105828D-01
MO Center= 9.0D-02, -5.4D-01, 6.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.192416 6 C s 154 -13.194972 7 C s
222 8.926190 10 C s 261 -8.925108 12 C s
121 -3.616730 6 C s 150 3.616948 7 C s
88 3.056421 4 C py 186 2.858798 8 C pz
86 2.259921 4 C s 183 -2.254342 8 C s
Vector 192 Occ=0.000000D+00 E= 9.138902D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.799598 15 C s 300 -9.665094 14 C s
358 -9.662919 16 C s 222 4.605566 10 C s
261 4.609228 12 C s 325 -3.684850 15 C s
268 -3.384545 12 C pz 47 3.287586 2 C s
51 -3.165805 2 C s 228 3.148022 10 C py
Vector 193 Occ=0.000000D+00 E= 9.366201D-01
MO Center= 3.2D-01, 1.1D-03, 1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.463718 4 C s 183 -16.437332 8 C s
222 12.009278 10 C s 261 -12.020448 12 C s
129 5.911120 6 C s 158 -5.907334 7 C s
262 5.159983 12 C px 223 -5.102920 10 C px
125 -4.828128 6 C s 154 4.823747 7 C s
Vector 194 Occ=0.000000D+00 E= 9.399431D-01
MO Center= -4.0D-01, 2.5D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.013601 2 C s 86 -11.401168 4 C s
183 -11.431159 8 C s 6 -8.523823 1 Cl s
222 6.355847 10 C s 261 6.332690 12 C s
329 -6.164204 15 C s 52 -3.818553 2 C px
43 -3.137893 2 C s 5 2.932038 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.494845D-01
MO Center= 3.9D-01, -1.5D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.741658 14 C s 358 9.742132 16 C s
86 9.660795 4 C s 183 9.664932 8 C s
329 -9.380422 15 C s 222 -7.152804 10 C s
261 -7.150001 12 C s 47 -6.756526 2 C s
334 3.417200 15 C px 22 2.900484 1 Cl s
Vector 196 Occ=0.000000D+00 E= 9.502687D-01
MO Center= 1.2D+00, -4.6D-02, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.241725 2 C s 86 -7.601079 4 C s
183 -7.600369 8 C s 329 6.555085 15 C s
333 -5.224237 15 C s 300 -5.014973 14 C s
358 -5.028401 16 C s 22 -3.785827 1 Cl s
90 3.596893 4 C s 187 3.592600 8 C s
Vector 197 Occ=0.000000D+00 E= 9.675211D-01
MO Center= 7.8D-01, -4.0D-02, 7.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 30.106434 10 C s 261 -30.108334 12 C s
300 22.131373 14 C s 358 -22.126529 16 C s
125 7.659687 6 C s 154 -7.658934 7 C s
218 -6.873053 10 C s 257 6.873009 12 C s
226 -5.790089 10 C s 265 5.786458 12 C s
Vector 198 Occ=0.000000D+00 E= 9.880524D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.122234 2 C s 86 -8.740099 4 C s
183 -8.738190 8 C s 51 -8.025271 2 C s
22 4.848459 1 Cl s 125 4.534531 6 C s
154 4.533450 7 C s 451 -3.120678 24 H s
90 -2.877246 4 C s 187 -2.876593 8 C s
Vector 199 Occ=0.000000D+00 E= 1.004451D+00
MO Center= -3.1D-01, -1.8D-02, 7.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.832615 4 C s 183 15.829101 8 C s
51 12.742268 2 C s 47 -9.732619 2 C s
226 -9.447240 10 C s 265 -9.448165 12 C s
329 8.431485 15 C s 333 7.381972 15 C s
6 -5.110050 1 Cl s 125 -4.997425 6 C s
Vector 200 Occ=0.000000D+00 E= 1.013944D+00
MO Center= 6.4D-01, -1.2D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.680818 10 C s 261 -13.681002 12 C s
125 9.423492 6 C s 154 -9.426644 7 C s
86 -8.871570 4 C s 183 8.880573 8 C s
268 5.128558 12 C pz 228 4.833460 10 C py
300 4.477655 14 C s 358 -4.476777 16 C s
Vector 201 Occ=0.000000D+00 E= 1.043611D+00
MO Center= 7.4D-01, -2.2D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.165430 14 C s 358 9.166755 16 C s
226 -7.844097 10 C s 265 -7.845027 12 C s
22 6.736565 1 Cl s 47 6.045336 2 C s
125 5.353952 6 C s 154 5.354912 7 C s
129 5.120059 6 C s 158 5.120077 7 C s
Vector 202 Occ=0.000000D+00 E= 1.050144D+00
MO Center= -1.6D-01, -1.2D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.054255 2 C s 51 10.439139 2 C s
6 -7.555114 1 Cl s 86 -6.843303 4 C s
183 -6.844506 8 C s 226 -6.868536 10 C s
265 -6.867399 12 C s 22 -5.097339 1 Cl s
333 5.108467 15 C s 125 -4.492781 6 C s
Vector 203 Occ=0.000000D+00 E= 1.097987D+00
MO Center= 9.2D-01, -5.8D-02, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.991262 4 C s 183 -17.981468 8 C s
125 -11.843219 6 C s 154 11.840558 7 C s
222 11.567661 10 C s 261 -11.572342 12 C s
304 -8.038791 14 C s 362 8.040964 16 C s
185 5.052087 8 C py 89 5.006937 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105226D+00
MO Center= 6.1D-01, 4.7D-02, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.568689 10 C s 265 10.561948 12 C s
51 -8.841673 2 C s 183 6.728936 8 C s
86 6.680066 4 C s 47 -6.224268 2 C s
222 -6.230436 10 C s 261 -6.178544 12 C s
52 -5.271057 2 C px 266 -4.410225 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107890D+00
MO Center= 8.6D-01, -3.8D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.444150 2 C s 226 -4.758742 10 C s
265 -4.780769 12 C s 329 4.781253 15 C s
54 3.358604 2 C pz 333 2.992491 15 C s
53 -2.938295 2 C py 451 -2.889579 24 H s
70 2.852503 3 H s 47 -2.622524 2 C s
Vector 206 Occ=0.000000D+00 E= 1.110809D+00
MO Center= 8.6D-01, -4.5D-02, 8.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 32.483684 10 C s 261 -32.491789 12 C s
86 30.339123 4 C s 183 -30.330906 8 C s
125 -18.592965 6 C s 154 18.585272 7 C s
304 -14.694802 14 C s 362 14.696504 16 C s
300 11.166698 14 C s 358 -11.174538 16 C s
Vector 207 Occ=0.000000D+00 E= 1.132174D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.337205 14 C s 358 -9.325947 16 C s
222 6.503689 10 C s 261 -6.508982 12 C s
304 -5.468331 14 C s 362 5.467808 16 C s
93 -3.889110 4 C pz 262 -3.851040 12 C px
125 -3.796309 6 C s 154 3.801793 7 C s
Vector 208 Occ=0.000000D+00 E= 1.138630D+00
MO Center= 2.5D-01, -4.9D-01, 5.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -10.074638 15 C s 300 9.594965 14 C s
358 9.601472 16 C s 125 6.939927 6 C s
154 6.935835 7 C s 51 -2.863948 2 C s
22 2.842907 1 Cl s 325 2.634933 15 C s
222 -2.428005 10 C s 261 -2.424114 12 C s
Vector 209 Occ=0.000000D+00 E= 1.158428D+00
MO Center= 8.1D-01, -4.4D-01, 5.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.317950 6 C s 154 -13.319423 7 C s
86 -9.742495 4 C s 183 9.742824 8 C s
89 -4.693835 4 C pz 185 -4.689036 8 C py
304 3.803620 14 C s 362 -3.808459 16 C s
157 3.732409 7 C pz 127 3.564975 6 C py
Vector 210 Occ=0.000000D+00 E= 1.161692D+00
MO Center= 8.6D-01, -2.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.794496 2 C s 226 -8.968684 10 C s
265 -8.963095 12 C s 333 4.340779 15 C s
54 3.300717 2 C pz 266 3.257700 12 C px
227 3.206115 10 C px 53 -2.830226 2 C py
90 2.762096 4 C s 187 2.757431 8 C s
Vector 211 Occ=0.000000D+00 E= 1.174991D+00
MO Center= 1.1D+00, -4.1D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.651340 14 C s 358 8.642764 16 C s
47 7.582964 2 C s 329 -3.869788 15 C s
222 -3.837136 10 C s 261 -3.851431 12 C s
125 -3.318119 6 C s 154 -3.308533 7 C s
226 -2.789349 10 C s 265 -2.786550 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188672D+00
MO Center= 2.7D-01, -9.8D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.054159 10 C px 262 -3.958678 12 C px
155 -3.894064 7 C px 125 3.758376 6 C s
126 3.769649 6 C px 154 -3.760572 7 C s
87 -3.226746 4 C px 184 3.239753 8 C px
128 2.845426 6 C pz 304 2.778603 14 C s
Vector 213 Occ=0.000000D+00 E= 1.192356D+00
MO Center= 9.7D-01, -1.9D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.802445 10 C s 261 -14.801420 12 C s
86 11.489001 4 C s 183 -11.486719 8 C s
125 -11.367643 6 C s 154 11.369792 7 C s
300 10.666803 14 C s 358 -10.669259 16 C s
304 -6.239433 14 C s 362 6.241705 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204691D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.499392 2 C s 226 -12.005566 10 C s
265 -12.008592 12 C s 86 -8.966432 4 C s
183 -8.961826 8 C s 333 6.513069 15 C s
222 5.425397 10 C s 261 5.442517 12 C s
300 5.276705 14 C s 358 5.283671 16 C s
Vector 215 Occ=0.000000D+00 E= 1.218124D+00
MO Center= 1.2D+00, -1.6D-01, 2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.426408 10 C s 261 -23.423652 12 C s
86 14.832313 4 C s 183 -14.837709 8 C s
300 12.966952 14 C s 358 -12.960267 16 C s
125 -9.373281 6 C s 154 9.374865 7 C s
304 -7.605974 14 C s 362 7.606411 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230238D+00
MO Center= 1.7D+00, -5.4D-02, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.499713 2 C s 358 10.245088 16 C s
300 10.181253 14 C s 47 -8.771267 2 C s
265 -8.725411 12 C s 226 -8.678323 10 C s
261 -7.699739 12 C s 333 7.733091 15 C s
222 -7.612564 10 C s 183 5.404801 8 C s
Vector 217 Occ=0.000000D+00 E= 1.230422D+00
MO Center= 8.3D-01, 1.0D-01, -7.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.567063 7 C s 125 7.522078 6 C s
222 4.305267 10 C s 261 -4.199447 12 C s
304 -4.017646 14 C s 362 4.027278 16 C s
129 -3.646107 6 C s 158 3.658742 7 C s
90 -3.236705 4 C s 187 3.201599 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231775D+00
MO Center= 7.3D-01, -1.4D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.364240 4 C s 183 15.355297 8 C s
51 12.614215 2 C s 222 -11.559123 10 C s
261 -11.541253 12 C s 300 7.680011 14 C s
358 7.663331 16 C s 333 6.096098 15 C s
226 -5.812209 10 C s 265 -5.801658 12 C s
Vector 219 Occ=0.000000D+00 E= 1.243995D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.806892 15 C s 47 6.734979 2 C s
300 -6.341655 14 C s 358 -6.339095 16 C s
51 -4.658001 2 C s 332 -4.237871 15 C pz
331 3.754451 15 C py 451 -3.412410 24 H s
6 2.615583 1 Cl s 222 2.623124 10 C s
Vector 220 Occ=0.000000D+00 E= 1.244501D+00
MO Center= 6.3D-01, -3.9D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.218645 6 C s 154 15.217643 7 C s
86 14.380924 4 C s 183 -14.378442 8 C s
304 -6.563295 14 C s 362 6.559138 16 C s
222 5.879251 10 C s 261 -5.886335 12 C s
266 5.290636 12 C px 227 -5.203731 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255958D+00
MO Center= 2.8D-01, -3.1D-01, 3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.898922 6 C s 154 -14.897869 7 C s
222 -8.674125 10 C s 261 8.672851 12 C s
127 6.072304 6 C py 157 5.944358 7 C pz
86 -5.445732 4 C s 183 5.439934 8 C s
300 -3.814917 14 C s 358 3.819279 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261777D+00
MO Center= 5.5D-01, -3.1D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.539769 10 C s 261 -17.526963 12 C s
125 8.707335 6 C s 154 -8.714763 7 C s
300 8.072895 14 C s 358 -8.068505 16 C s
86 -6.560556 4 C s 183 6.569174 8 C s
224 -4.902865 10 C py 90 4.850884 4 C s
Vector 223 Occ=0.000000D+00 E= 1.262969D+00
MO Center= 7.2D-01, -1.2D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.805721 15 C s 51 7.454890 2 C s
22 -5.799949 1 Cl s 333 5.356305 15 C s
52 -4.205742 2 C px 226 -4.063175 10 C s
265 -4.049497 12 C s 54 3.928687 2 C pz
53 -3.601948 2 C py 6 -3.304013 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.280220D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.384642 4 C s 183 9.388232 8 C s
129 -6.787095 6 C s 158 -6.783407 7 C s
333 5.136607 15 C s 125 -4.340511 6 C s
154 -4.349257 7 C s 89 3.739532 4 C pz
185 -3.684858 8 C py 334 -3.583649 15 C px
Vector 225 Occ=0.000000D+00 E= 1.293828D+00
MO Center= 7.5D-01, -1.8D-03, 3.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.622629 6 C s 154 -6.629433 7 C s
300 6.401014 14 C s 358 -6.401363 16 C s
222 5.148616 10 C s 261 -5.143523 12 C s
304 -4.247714 14 C s 362 4.247735 16 C s
86 2.537007 4 C s 183 -2.523787 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300276D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.207133 2 C s 86 -8.087495 4 C s
183 -8.093510 8 C s 50 5.348159 2 C pz
48 4.528165 2 C px 49 -4.518438 2 C py
125 4.526848 6 C s 154 4.526661 7 C s
43 -4.055249 2 C s 185 3.339358 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313341D+00
MO Center= 4.9D-01, -3.0D-01, 3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.917311 2 C s 226 -10.143794 10 C s
265 -10.143282 12 C s 129 -6.535294 6 C s
158 -6.534261 7 C s 47 6.273793 2 C s
90 5.925347 4 C s 187 5.926012 8 C s
266 4.600977 12 C px 329 4.514102 15 C s
Vector 228 Occ=0.000000D+00 E= 1.319529D+00
MO Center= 1.2D+00, -7.3D-03, 5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.491162 10 C s 261 -8.484371 12 C s
263 -7.847965 12 C py 225 -7.665555 10 C pz
304 -6.867256 14 C s 362 6.863581 16 C s
300 -5.885445 14 C s 358 5.877941 16 C s
86 4.716341 4 C s 183 -4.713739 8 C s
Vector 229 Occ=0.000000D+00 E= 1.326246D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.038805 14 C s 358 9.040325 16 C s
51 8.672325 2 C s 226 -6.272626 10 C s
265 -6.274004 12 C s 329 -5.020619 15 C s
301 -4.296237 14 C px 359 -4.297317 16 C px
47 -4.241202 2 C s 125 3.947930 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326643D+00
MO Center= 9.5D-01, -1.7D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.164449 4 C s 183 -7.160916 8 C s
304 -6.676688 14 C s 362 6.678461 16 C s
222 6.224443 10 C s 261 -6.232062 12 C s
300 4.960523 14 C s 358 -4.950783 16 C s
184 -3.748471 8 C px 87 3.617844 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344042D+00
MO Center= 7.0D-01, -8.3D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.435056 2 C s 333 13.881674 15 C s
226 -13.427183 10 C s 265 -13.427009 12 C s
329 12.416606 15 C s 22 -8.489790 1 Cl s
47 8.215015 2 C s 52 -6.931147 2 C px
300 -6.517226 14 C s 358 -6.519874 16 C s
Vector 232 Occ=0.000000D+00 E= 1.353678D+00
MO Center= 7.0D-01, 5.8D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.667008 2 C s 226 -11.759586 10 C s
265 -11.760801 12 C s 51 7.971821 2 C s
125 -4.735268 6 C s 154 -4.736753 7 C s
333 4.484352 15 C s 48 4.334697 2 C px
329 3.993993 15 C s 52 3.619416 2 C px
Vector 233 Occ=0.000000D+00 E= 1.358026D+00
MO Center= -1.9D-01, -5.5D-02, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.034780 4 C s 183 -16.035136 8 C s
300 -8.213110 14 C s 358 8.221342 16 C s
189 5.188295 8 C py 93 5.038881 4 C pz
223 -4.848758 10 C px 262 4.733505 12 C px
49 4.514262 2 C py 125 -4.359409 6 C s
Vector 234 Occ=0.000000D+00 E= 1.360543D+00
MO Center= 1.9D-01, -5.7D-02, 7.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -3.754030 14 C s 358 3.746434 16 C s
86 3.444605 4 C s 183 -3.444501 8 C s
224 -2.968473 10 C py 361 -2.968343 16 C pz
262 2.952304 12 C px 302 -2.854278 14 C py
223 -2.776535 10 C px 132 2.684544 6 C pz
Vector 235 Occ=0.000000D+00 E= 1.378324D+00
MO Center= -1.3D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.827283 2 C s 51 -17.322497 2 C s
129 8.764896 6 C s 158 8.765458 7 C s
43 -8.437766 2 C s 86 -5.268995 4 C s
183 -5.274835 8 C s 90 -4.998869 4 C s
187 -4.996097 8 C s 64 -4.855749 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386295D+00
MO Center= 9.1D-01, 2.3D-03, 3.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.141579 2 C s 300 -11.899197 14 C s
358 -11.902589 16 C s 329 10.092895 15 C s
51 7.298311 2 C s 86 -6.309612 4 C s
183 -6.285429 8 C s 129 -5.708981 6 C s
158 -5.705871 7 C s 48 4.975680 2 C px
Vector 237 Occ=0.000000D+00 E= 1.391275D+00
MO Center= 6.5D-01, -2.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.077139 10 C s 261 -18.060800 12 C s
86 17.706543 4 C s 183 -17.730268 8 C s
304 -13.281508 14 C s 362 13.282422 16 C s
224 -6.815035 10 C py 159 -6.500528 7 C px
264 -6.514054 12 C pz 130 6.442800 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394225D+00
MO Center= 3.7D-01, -3.6D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.802996 15 C s 300 -10.188322 14 C s
358 -10.169874 16 C s 125 -8.866500 6 C s
154 -8.856608 7 C s 86 7.273216 4 C s
183 7.219182 8 C s 226 -6.392075 10 C s
265 -6.394107 12 C s 333 6.105747 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404351D+00
MO Center= 8.5D-01, -2.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.017581 4 C s 183 -14.025868 8 C s
304 -11.682532 14 C s 362 11.682580 16 C s
90 -8.141618 4 C s 187 8.143170 8 C s
125 -6.975969 6 C s 154 6.987131 7 C s
300 -6.829892 14 C s 358 6.840459 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418864D+00
MO Center= 8.3D-01, -2.7D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.566264 4 C s 183 5.509703 8 C s
329 4.991934 15 C s 47 -4.560587 2 C s
51 -3.583627 2 C s 129 3.157978 6 C s
158 3.151731 7 C s 332 -2.988962 15 C pz
154 -2.781523 7 C s 125 -2.663420 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419526D+00
MO Center= 7.7D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.994815 6 C s 154 -10.960770 7 C s
186 4.914733 8 C pz 88 4.877812 4 C py
183 -4.508414 8 C s 86 4.448552 4 C s
222 3.485969 10 C s 261 -3.497468 12 C s
155 -3.320277 7 C px 126 3.279618 6 C px
Vector 242 Occ=0.000000D+00 E= 1.433244D+00
MO Center= 5.6D-01, -8.4D-02, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.019461 10 C s 261 -10.019776 12 C s
86 -7.107499 4 C s 183 7.100628 8 C s
125 -5.762572 6 C s 154 5.763178 7 C s
300 5.661701 14 C s 358 -5.656407 16 C s
88 -5.326474 4 C py 186 -5.072017 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437435D+00
MO Center= 6.6D-01, -4.9D-02, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.637255 1 Cl s 52 5.866127 2 C px
125 5.395205 6 C s 154 5.392767 7 C s
226 -3.268759 10 C s 265 -3.269446 12 C s
329 -3.206092 15 C s 89 -2.573730 4 C pz
185 2.551964 8 C py 300 2.536615 14 C s
Vector 244 Occ=0.000000D+00 E= 1.439994D+00
MO Center= 6.2D-01, 1.6D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.588775 2 C s 125 -5.256706 6 C s
154 -5.262356 7 C s 300 4.942777 14 C s
358 4.949760 16 C s 329 -3.978559 15 C s
43 3.203847 2 C s 47 -3.025634 2 C s
451 2.593938 24 H s 89 2.379628 4 C pz
Vector 245 Occ=0.000000D+00 E= 1.451515D+00
MO Center= 7.8D-01, -6.4D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.240333 15 C s 86 11.345482 4 C s
183 11.343568 8 C s 47 -5.796842 2 C s
334 -5.413434 15 C px 222 -5.110175 10 C s
261 -5.105763 12 C s 226 4.904124 10 C s
265 4.904015 12 C s 330 -4.425322 15 C px
Vector 246 Occ=0.000000D+00 E= 1.453104D+00
MO Center= 1.6D-01, -3.5D-01, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.930823 14 C s 358 8.937401 16 C s
125 8.433786 6 C s 154 -8.427617 7 C s
157 4.227181 7 C pz 127 3.984929 6 C py
87 3.501690 4 C px 184 -3.473121 8 C px
159 3.117406 7 C px 121 -3.079443 6 C s
Vector 247 Occ=0.000000D+00 E= 1.463692D+00
MO Center= 7.4D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.602844 12 C px 227 6.518481 10 C px
92 5.784505 4 C py 190 5.695588 8 C pz
365 5.559351 16 C pz 306 5.189016 14 C py
125 4.871592 6 C s 154 -4.875690 7 C s
268 4.282572 12 C pz 90 4.258403 4 C s
Vector 248 Occ=0.000000D+00 E= 1.474547D+00
MO Center= 3.2D-01, -5.1D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.588988 6 C s 154 -10.596500 7 C s
159 -7.520249 7 C px 130 7.424910 6 C px
91 -5.572990 4 C px 188 5.496536 8 C px
228 -4.196073 10 C py 268 -4.085739 12 C pz
380 -3.678694 17 H s 400 3.679109 19 H s
Vector 249 Occ=0.000000D+00 E= 1.479669D+00
MO Center= 7.6D-01, -1.5D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.010054 2 C s 333 10.506979 15 C s
52 -7.025015 2 C px 22 -6.086841 1 Cl s
125 5.818250 6 C s 154 5.785708 7 C s
222 -5.198323 10 C s 261 -5.215323 12 C s
334 -4.537917 15 C px 43 -4.367618 2 C s
Vector 250 Occ=0.000000D+00 E= 1.488873D+00
MO Center= 4.3D-01, -1.7D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.889443 2 C s 226 -11.740641 10 C s
265 -11.741559 12 C s 333 11.608090 15 C s
47 9.730314 2 C s 329 9.093355 15 C s
22 -4.711754 1 Cl s 222 -4.361441 10 C s
261 -4.376427 12 C s 54 4.304128 2 C pz
Vector 251 Occ=0.000000D+00 E= 1.494408D+00
MO Center= 3.7D-01, -4.5D-02, 6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.504157 6 C s 154 -25.499328 7 C s
222 15.751487 10 C s 261 -15.798554 12 C s
300 -14.689159 14 C s 358 14.674528 16 C s
121 -6.216880 6 C s 150 6.207893 7 C s
296 4.895027 14 C s 354 -4.883654 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495603D+00
MO Center= 6.3D-01, -1.3D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.634350 4 C s 183 14.654193 8 C s
47 -10.946081 2 C s 222 -10.828258 10 C s
261 -10.726298 12 C s 129 -7.145701 6 C s
158 -7.158668 7 C s 51 6.139227 2 C s
329 -3.859888 15 C s 82 -3.445995 4 C s
Vector 253 Occ=0.000000D+00 E= 1.501823D+00
MO Center= 1.8D-01, -3.1D-01, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.992529 10 C s 261 -17.011750 12 C s
125 9.659015 6 C s 154 -9.656537 7 C s
86 9.181963 4 C s 183 -9.166570 8 C s
304 -8.636413 14 C s 362 8.634430 16 C s
224 -6.417505 10 C py 264 -6.222931 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504596D+00
MO Center= 9.1D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.071232 2 C s 22 -8.339186 1 Cl s
226 -7.806956 10 C s 265 -7.809053 12 C s
333 7.600370 15 C s 90 6.166348 4 C s
187 6.167229 8 C s 129 -5.849485 6 C s
158 -5.847811 7 C s 47 -4.968032 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516351D+00
MO Center= 3.9D-01, -1.3D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.895471 15 C s 300 -9.927530 14 C s
358 -9.924427 16 C s 222 9.678677 10 C s
261 9.684928 12 C s 329 7.931365 15 C s
52 -4.055171 2 C px 266 -3.969115 12 C px
227 -3.933171 10 C px 226 -3.717690 10 C s
Vector 256 Occ=0.000000D+00 E= 1.518809D+00
MO Center= 3.0D-01, -3.1D-01, 3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.346335 10 C s 261 -10.326928 12 C s
262 5.569513 12 C px 223 -5.414093 10 C px
304 -5.262141 14 C s 362 5.268489 16 C s
86 5.077508 4 C s 183 -5.076321 8 C s
159 -3.879594 7 C px 130 3.761957 6 C px
Vector 257 Occ=0.000000D+00 E= 1.537192D+00
MO Center= 7.7D-01, 1.7D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.242789 4 C s 183 12.248337 8 C s
300 -8.626120 14 C s 358 -8.626602 16 C s
47 7.083767 2 C s 51 -6.822979 2 C s
329 6.452599 15 C s 22 6.158394 1 Cl s
52 4.939353 2 C px 54 -4.450073 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.551930D+00
MO Center= 4.7D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.319575 10 C s 261 -14.312488 12 C s
86 7.002261 4 C s 183 -7.007326 8 C s
304 -6.916467 14 C s 362 6.916204 16 C s
185 3.193010 8 C py 89 3.123593 4 C pz
130 2.921884 6 C px 159 -2.936095 7 C px
Vector 259 Occ=0.000000D+00 E= 1.555470D+00
MO Center= 1.2D+00, -1.7D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.694288 2 C s 329 11.489652 15 C s
226 -10.827239 10 C s 265 -10.828104 12 C s
222 10.576743 10 C s 261 10.580669 12 C s
22 -9.606030 1 Cl s 333 7.107730 15 C s
52 -6.735018 2 C px 268 -6.048620 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.561080D+00
MO Center= 6.5D-01, -1.6D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.574658 2 C s 47 8.486435 2 C s
226 -6.916261 10 C s 265 -6.907088 12 C s
129 -6.382669 6 C s 158 -6.387893 7 C s
52 6.176809 2 C px 329 -5.824152 15 C s
90 5.421647 4 C s 187 5.413143 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566418D+00
MO Center= 1.2D+00, -6.1D-03, 5.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.320970 10 C s 261 -17.325257 12 C s
125 14.299238 6 C s 154 -14.302278 7 C s
226 -7.287810 10 C s 265 7.291297 12 C s
90 7.046008 4 C s 187 -7.052343 8 C s
300 6.710597 14 C s 358 -6.711979 16 C s
Vector 262 Occ=0.000000D+00 E= 1.573867D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.646569 2 C s 129 -9.738955 6 C s
158 -9.735157 7 C s 333 8.950565 15 C s
334 -8.878830 15 C px 86 -5.800886 4 C s
183 -5.799919 8 C s 47 5.203059 2 C s
22 -4.940386 1 Cl s 222 -4.636738 10 C s
Vector 263 Occ=0.000000D+00 E= 1.590699D+00
MO Center= 5.8D-01, -1.6D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -9.176690 4 C s 183 -9.177771 8 C s
22 8.530692 1 Cl s 52 8.372026 2 C px
47 -7.208544 2 C s 333 -7.087523 15 C s
334 6.285287 15 C px 129 4.874632 6 C s
158 4.874269 7 C s 43 4.776629 2 C s
Vector 264 Occ=0.000000D+00 E= 1.597665D+00
MO Center= 1.4D+00, 2.4D-02, 3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.442065 6 C s 154 -8.440617 7 C s
268 -7.102456 12 C pz 228 -7.037363 10 C py
129 -5.282052 6 C s 158 5.284486 7 C s
222 -5.193611 10 C s 261 5.194017 12 C s
90 -5.081786 4 C s 187 5.082926 8 C s
Vector 265 Occ=0.000000D+00 E= 1.610170D+00
MO Center= 2.4D-01, -3.1D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.523764 2 C s 86 -16.163712 4 C s
183 -16.157437 8 C s 300 5.699515 14 C s
358 5.699554 16 C s 329 -5.447000 15 C s
88 -4.230486 4 C py 82 3.892659 4 C s
179 3.891746 8 C s 43 -3.839063 2 C s
Vector 266 Occ=0.000000D+00 E= 1.623389D+00
MO Center= 6.6D-01, 8.0D-02, -6.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.707776 15 C s 300 -11.247600 14 C s
358 -11.242436 16 C s 125 -7.510740 6 C s
154 -7.532589 7 C s 129 -6.877695 6 C s
158 -6.878713 7 C s 51 6.233978 2 C s
183 4.532439 8 C s 86 4.489080 4 C s
Vector 267 Occ=0.000000D+00 E= 1.624662D+00
MO Center= 7.0D-01, -6.9D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.328142 10 C s 261 -13.333460 12 C s
304 -9.386111 14 C s 362 9.389452 16 C s
86 8.813775 4 C s 183 -8.802424 8 C s
125 -3.856155 6 C s 154 3.823143 7 C s
262 3.117802 12 C px 223 -3.056766 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628292D+00
MO Center= -1.0D-01, -2.8D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.217625 8 C py 93 6.863179 4 C pz
304 6.822786 14 C s 362 -6.822453 16 C s
129 6.545028 6 C s 158 -6.543033 7 C s
90 6.164112 4 C s 187 -6.165176 8 C s
226 -6.127298 10 C s 265 6.120973 12 C s
Vector 269 Occ=0.000000D+00 E= 1.637959D+00
MO Center= 7.4D-01, -2.0D-01, 2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.540865 4 C s 183 13.548635 8 C s
47 -11.964407 2 C s 333 11.277399 15 C s
226 -6.844686 10 C s 265 -6.847470 12 C s
329 -5.215572 15 C s 51 4.161542 2 C s
43 3.841710 2 C s 325 3.816009 15 C s
Vector 270 Occ=0.000000D+00 E= 1.655850D+00
MO Center= 2.1D-01, -5.0D-02, 6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.631894 4 C s 183 -15.656127 8 C s
125 -10.957783 6 C s 154 10.955699 7 C s
222 -9.186604 10 C s 261 9.184394 12 C s
189 -6.352075 8 C py 93 -6.168668 4 C pz
264 4.867506 12 C pz 224 4.308350 10 C py
Vector 271 Occ=0.000000D+00 E= 1.658953D+00
MO Center= 1.5D+00, -4.5D-01, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.671954 2 C s 86 -9.849521 4 C s
183 -9.794194 8 C s 22 4.781379 1 Cl s
52 4.691771 2 C px 51 -4.379919 2 C s
329 4.246380 15 C s 129 3.637411 6 C s
158 3.645935 7 C s 440 -3.277821 23 H s
Vector 272 Occ=0.000000D+00 E= 1.668016D+00
MO Center= 6.9D-01, -1.4D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.639640 10 C s 261 -27.642902 12 C s
86 22.238011 4 C s 183 -22.239750 8 C s
304 -10.981748 14 C s 362 10.981300 16 C s
224 -5.996682 10 C py 218 -5.897288 10 C s
257 5.898559 12 C s 262 5.614627 12 C px
Vector 273 Occ=0.000000D+00 E= 1.672829D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.582467 15 C s 329 8.894421 15 C s
226 -8.238443 10 C s 265 -8.236116 12 C s
86 7.278534 4 C s 183 7.282775 8 C s
129 4.597178 6 C s 158 4.596530 7 C s
300 -4.070475 14 C s 358 -4.069541 16 C s
Vector 274 Occ=0.000000D+00 E= 1.701522D+00
MO Center= 5.6D-01, 6.3D-03, 1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.022498 15 C s 47 11.461179 2 C s
358 -11.329790 16 C s 300 -11.250330 14 C s
226 10.601488 10 C s 265 10.629818 12 C s
51 -8.186319 2 C s 125 -8.189790 6 C s
154 -8.174341 7 C s 333 -7.528297 15 C s
Vector 275 Occ=0.000000D+00 E= 1.702921D+00
MO Center= 9.0D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.010008 10 C s 261 -27.030365 12 C s
300 14.760452 14 C s 358 -14.699739 16 C s
86 8.082859 4 C s 183 -8.078777 8 C s
268 6.818930 12 C pz 227 -6.023955 10 C px
228 6.046768 10 C py 266 5.939606 12 C px
Vector 276 Occ=0.000000D+00 E= 1.709434D+00
MO Center= -5.6D-02, -8.7D-02, 9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.557743 4 C s 183 15.548150 8 C s
329 8.764106 15 C s 22 7.432601 1 Cl s
47 -6.761179 2 C s 52 6.656670 2 C px
333 -5.242074 15 C s 82 -3.929813 4 C s
179 -3.926570 8 C s 222 3.931226 10 C s
Vector 277 Occ=0.000000D+00 E= 1.730110D+00
MO Center= 1.3D+00, -3.3D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.584687 14 C s 362 -10.586748 16 C s
222 -7.142276 10 C s 261 7.148039 12 C s
90 5.901946 4 C s 187 -5.900274 8 C s
125 3.855050 6 C s 154 -3.854910 7 C s
129 3.626988 6 C s 158 -3.628817 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740545D+00
MO Center= 4.3D-01, -6.4D-02, 9.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.208348 6 C s 154 -11.208701 7 C s
222 -9.556013 10 C s 261 9.554096 12 C s
304 6.733328 14 C s 362 -6.734522 16 C s
86 -5.037700 4 C s 183 5.040876 8 C s
263 4.600145 12 C py 225 4.478884 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782034D+00
MO Center= 2.9D-01, -1.7D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 17.029443 2 C s 329 -13.645587 15 C s
86 -11.530478 4 C s 183 -10.582765 8 C s
358 8.406199 16 C s 261 8.234480 12 C s
300 7.797617 14 C s 222 7.588089 10 C s
330 4.546037 15 C px 50 4.424619 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782676D+00
MO Center= 4.7D-01, -5.6D-02, 6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -26.944049 8 C s 86 26.560409 4 C s
125 -22.113353 6 C s 154 22.017493 7 C s
222 19.005856 10 C s 261 -18.733313 12 C s
300 17.572038 14 C s 358 -17.284310 16 C s
304 -12.599434 14 C s 362 12.558650 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798060D+00
MO Center= -1.4D-01, -1.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.708471 4 C s 183 19.709924 8 C s
51 -17.664947 2 C s 47 -14.651556 2 C s
222 -14.368171 10 C s 261 -14.366912 12 C s
129 8.716691 6 C s 158 8.717858 7 C s
329 6.067743 15 C s 90 -5.622955 4 C s
Vector 282 Occ=0.000000D+00 E= 1.814000D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.317562 10 C s 265 7.277206 12 C s
86 -6.457796 4 C s 51 -6.160011 2 C s
183 -6.090861 8 C s 333 -5.779673 15 C s
125 5.309463 6 C s 154 5.306721 7 C s
47 3.069707 2 C s 449 3.039629 24 H s
Vector 283 Occ=0.000000D+00 E= 1.814714D+00
MO Center= 2.5D-01, -1.8D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -22.337397 8 C s 86 22.210451 4 C s
222 11.067903 10 C s 261 -11.038620 12 C s
304 -8.182805 14 C s 362 8.184931 16 C s
185 6.195236 8 C py 89 5.853774 4 C pz
179 5.615437 8 C s 82 -5.572983 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825327D+00
MO Center= 5.4D-01, -2.4D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 37.149376 4 C s 183 -37.138963 8 C s
125 -20.213242 6 C s 154 20.212397 7 C s
222 18.185323 10 C s 261 -18.195162 12 C s
304 -15.535681 14 C s 362 15.534380 16 C s
82 -10.320496 4 C s 179 10.317077 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844518D+00
MO Center= 7.2D-01, -1.8D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.724724 14 C s 358 8.686230 16 C s
86 -7.463110 4 C s 183 -7.385301 8 C s
329 -6.621540 15 C s 125 5.453544 6 C s
154 5.395657 7 C s 333 4.107394 15 C s
296 -3.889374 14 C s 354 -3.886086 16 C s
Vector 286 Occ=0.000000D+00 E= 1.844925D+00
MO Center= 6.9D-01, -1.5D-02, 4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 35.195035 10 C s 261 -35.181384 12 C s
218 -12.067472 10 C s 257 12.062712 12 C s
264 -9.556854 12 C pz 224 -9.262725 10 C py
241 -8.099273 10 C dzz 278 7.895947 12 C dyy
280 7.837699 12 C dzz 358 -7.724630 16 C s
Vector 287 Occ=0.000000D+00 E= 1.854737D+00
MO Center= -2.6D-02, 1.2D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.273085 10 C s 261 22.287152 12 C s
47 15.577488 2 C s 86 -13.245471 4 C s
183 -13.265101 8 C s 300 -10.629638 14 C s
358 -10.623165 16 C s 6 9.026783 1 Cl s
218 -7.842850 10 C s 257 -7.849292 12 C s
Vector 288 Occ=0.000000D+00 E= 1.899562D+00
MO Center= 1.0D+00, -1.1D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.566591 15 C s 300 -14.280207 14 C s
358 -14.238381 16 C s 47 14.095839 2 C s
86 -9.783374 4 C s 183 -9.806622 8 C s
51 -9.092055 2 C s 154 6.247585 7 C s
125 6.193133 6 C s 325 -5.461712 15 C s
Vector 289 Occ=0.000000D+00 E= 1.903934D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.570041 10 C s 261 -21.574354 12 C s
300 15.790247 14 C s 358 -15.825198 16 C s
125 15.517313 6 C s 154 -15.499412 7 C s
296 -5.764547 14 C s 354 5.771905 16 C s
218 -5.377719 10 C s 257 5.384715 12 C s
Vector 290 Occ=0.000000D+00 E= 1.933041D+00
MO Center= 2.3D-01, 1.1D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.919620 15 C s 300 -18.230138 14 C s
358 -18.229686 16 C s 51 11.851890 2 C s
47 10.636813 2 C s 226 -8.986801 10 C s
265 -8.986657 12 C s 325 -8.842901 15 C s
6 -8.215466 1 Cl s 222 6.453562 10 C s
Vector 291 Occ=0.000000D+00 E= 1.959195D+00
MO Center= 8.7D-01, -3.8D-02, 8.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.268385 10 C s 261 -34.269515 12 C s
86 13.000299 4 C s 183 -12.999267 8 C s
304 -11.657716 14 C s 362 11.660271 16 C s
218 -8.855480 10 C s 257 8.855734 12 C s
224 -7.383156 10 C py 264 -7.061762 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986148D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 28.088367 4 C s 183 28.115322 8 C s
47 -14.654112 2 C s 6 11.445012 1 Cl s
329 11.094503 15 C s 82 -10.049775 4 C s
179 -10.059009 8 C s 300 -6.713420 14 C s
358 -6.720545 16 C s 185 -6.533353 8 C py
Vector 293 Occ=0.000000D+00 E= 2.003771D+00
MO Center= 4.0D-01, -1.0D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.463818 10 C s 261 -22.454328 12 C s
125 17.666902 6 C s 154 -17.662619 7 C s
300 10.333562 14 C s 358 -10.325528 16 C s
86 -9.393624 4 C s 183 9.362471 8 C s
224 -5.999948 10 C py 264 -5.864519 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017541D+00
MO Center= -8.4D-02, -5.6D-02, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 36.243245 4 C s 183 36.252260 8 C s
47 -13.713242 2 C s 82 -12.593510 4 C s
179 -12.597035 8 C s 222 -11.540157 10 C s
261 -11.558084 12 C s 185 -10.084213 8 C py
89 9.468712 4 C pz 125 -9.143444 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041867D+00
MO Center= 5.8D-02, -6.9D-02, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.281849 4 C s 183 -17.290829 8 C s
222 16.781518 10 C s 261 -16.780249 12 C s
125 -8.567130 6 C s 154 8.569474 7 C s
304 -7.930318 14 C s 362 7.932006 16 C s
185 6.499896 8 C py 89 6.149315 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087549D+00
MO Center= 4.8D-01, -9.0D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.150139 10 C s 261 19.143895 12 C s
226 -10.230728 10 C s 265 -10.228014 12 C s
218 -8.969801 10 C s 257 -8.968864 12 C s
51 7.382205 2 C s 22 6.355456 1 Cl s
280 -6.093274 12 C dzz 6 -6.013177 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.125902D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 44.525974 4 C s 183 -44.516190 8 C s
125 -35.199406 6 C s 154 35.198194 7 C s
222 26.906859 10 C s 261 -26.917153 12 C s
304 -19.632475 14 C s 362 19.635797 16 C s
185 12.153360 8 C py 89 11.891417 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187816D+00
MO Center= 3.1D-01, -7.7D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.966287 6 C s 154 -9.964944 7 C s
300 9.006341 14 C s 358 -9.005271 16 C s
107 5.254883 5 H s 204 -5.254747 9 H s
200 4.141358 8 C dyy 222 4.066436 10 C s
261 -4.067299 12 C s 243 3.877848 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416522D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.019141 4 C s 183 -10.020172 8 C s
222 6.588374 10 C s 261 -6.587710 12 C s
125 -3.635028 6 C s 154 3.635220 7 C s
185 3.496186 8 C py 304 -3.394975 14 C s
362 3.395892 16 C s 89 3.353184 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452699D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.782517 2 C s 51 -3.717696 2 C s
70 -2.629452 3 H s 86 -2.641778 4 C s
183 -2.641250 8 C s 22 2.594026 1 Cl s
54 -2.374628 2 C pz 43 -2.301015 2 C s
53 2.124901 2 C py 48 1.794225 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509088D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.144332 2 C s 125 -4.033727 6 C s
154 -4.035261 7 C s 86 3.516785 4 C s
183 3.521182 8 C s 129 -2.488283 6 C s
158 -2.486678 7 C s 47 2.343620 2 C s
52 2.016127 2 C px 30 1.798976 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537983D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.477810 10 C s 261 -12.476394 12 C s
86 10.855289 4 C s 183 -10.856689 8 C s
125 5.880835 6 C s 154 -5.881015 7 C s
90 3.793177 4 C s 187 -3.792978 8 C s
129 3.541544 6 C s 158 -3.541818 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589460D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.693442 1 Cl s 52 7.690537 2 C px
129 4.707071 6 C s 158 4.706862 7 C s
51 -4.489449 2 C s 90 -2.920585 4 C s
187 -2.920929 8 C s 226 -2.658493 10 C s
265 -2.658684 12 C s 93 -2.202847 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667373D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.138728 4 C s 183 -8.139873 8 C s
185 3.614446 8 C py 89 3.506475 4 C pz
82 -2.894733 4 C s 179 2.894945 8 C s
304 -2.705177 14 C s 362 2.705774 16 C s
125 -2.013613 6 C s 154 2.013844 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736771D+00
MO Center= -1.6D+00, 4.5D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.558818 2 C s 51 5.608735 2 C s
333 5.418325 15 C s 86 -5.107213 4 C s
183 -5.108197 8 C s 226 -4.885252 10 C s
265 -4.885193 12 C s 22 -4.130042 1 Cl s
43 -3.379010 2 C s 50 2.963743 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814013D+00
MO Center= -1.3D+00, 4.0D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.590252 1 Cl s 47 3.989207 2 C s
48 3.816181 2 C px 86 -2.313773 4 C s
183 -2.314301 8 C s 43 -1.831440 2 C s
61 -1.837952 2 C dxx 333 -1.713947 15 C s
329 1.624739 15 C s 300 -1.535264 14 C s
Vector 307 Occ=0.000000D+00 E= 2.828652D+00
MO Center= -7.9D-02, -1.1D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.800534 2 C s 86 -5.489373 4 C s
183 -5.490341 8 C s 329 4.272557 15 C s
6 -3.883822 1 Cl s 125 3.441081 6 C s
154 3.443231 7 C s 300 -3.106774 14 C s
358 -3.105585 16 C s 129 -2.501008 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867832D+00
MO Center= 1.3D-01, 5.9D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.501733 10 C s 261 -9.508525 12 C s
300 4.727558 14 C s 358 -4.731825 16 C s
304 -3.632691 14 C s 362 3.632899 16 C s
86 3.150720 4 C s 183 -3.143608 8 C s
125 1.922581 6 C s 154 -1.921624 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872598D+00
MO Center= 3.2D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.874192 15 C s 86 3.696318 4 C s
183 3.705746 8 C s 129 -3.477360 6 C s
158 -3.475481 7 C s 222 -3.161688 10 C s
261 -3.137670 12 C s 22 -2.579274 1 Cl s
47 -2.439118 2 C s 52 -2.267933 2 C px
Vector 310 Occ=0.000000D+00 E= 2.896913D+00
MO Center= 1.4D+00, -2.4D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.980220 2 C s 329 -5.595282 15 C s
333 5.192808 15 C s 226 -4.236493 10 C s
265 -4.237017 12 C s 6 -2.611150 1 Cl s
22 -2.487097 1 Cl s 68 2.387868 3 H s
449 2.182066 24 H s 50 1.775500 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.917123D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.039856 14 C s 358 -3.039391 16 C s
86 -2.657830 4 C s 183 2.660841 8 C s
381 -1.955153 17 H s 401 1.954547 19 H s
185 -1.598836 8 C py 89 -1.544150 4 C pz
125 1.526764 6 C s 154 -1.527100 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931596D+00
MO Center= 5.9D-01, -3.7D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.810571 4 C s 183 8.814712 8 C s
47 -5.132248 2 C s 329 3.804297 15 C s
125 -2.812647 6 C s 154 -2.815230 7 C s
222 -2.551101 10 C s 261 -2.546441 12 C s
333 -2.116841 15 C s 82 -2.033662 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975143D+00
MO Center= 8.7D-01, 2.8D-02, 3.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.002132 14 C s 358 -3.996411 16 C s
304 -2.659254 14 C s 362 2.657619 16 C s
267 -2.468842 12 C py 90 -2.379127 4 C s
187 2.380087 8 C s 229 -2.385584 10 C pz
222 -2.293675 10 C s 261 2.289168 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978558D+00
MO Center= 5.3D-01, -2.0D-02, 4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.873696 2 C s 333 2.786972 15 C s
48 2.441156 2 C px 222 2.255778 10 C s
261 2.255827 12 C s 68 -2.040834 3 H s
439 1.749796 23 H s 6 1.516277 1 Cl s
226 -1.436237 10 C s 265 -1.437429 12 C s
Vector 315 Occ=0.000000D+00 E= 3.008771D+00
MO Center= 8.8D-01, 3.9D-02, -6.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.744374 14 C s 358 7.743521 16 C s
222 -5.737417 10 C s 261 -5.743666 12 C s
86 5.595448 4 C s 183 5.596494 8 C s
51 3.535692 2 C s 329 -3.411173 15 C s
129 -2.775192 6 C s 158 -2.775993 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044477D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.379402 4 C s 183 -5.376400 8 C s
47 5.339746 2 C s 333 -5.253137 15 C s
329 -3.880539 15 C s 222 3.272640 10 C s
261 3.272974 12 C s 449 -2.948371 24 H s
419 2.908962 21 H s 459 2.907571 25 H s
Vector 317 Occ=0.000000D+00 E= 3.061318D+00
MO Center= 1.4D+00, -2.2D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.266785 4 C s 183 -8.271956 8 C s
125 -6.933333 6 C s 154 6.934955 7 C s
304 -4.918974 14 C s 362 4.918844 16 C s
222 -2.948268 10 C s 261 2.951587 12 C s
89 2.393600 4 C pz 90 -2.329332 4 C s
Vector 318 Occ=0.000000D+00 E= 3.083746D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.153988 4 C s 183 8.156934 8 C s
51 7.320070 2 C s 329 6.393212 15 C s
222 -5.495810 10 C s 261 -5.492322 12 C s
226 -4.397666 10 C s 265 -4.398953 12 C s
330 -4.084204 15 C px 333 3.886606 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101329D+00
MO Center= -1.8D-01, -2.4D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.708817 14 C s 358 7.710760 16 C s
329 -6.777244 15 C s 222 -5.207142 10 C s
261 -5.208657 12 C s 86 4.415526 4 C s
183 4.409894 8 C s 301 -2.113455 14 C px
359 -2.074082 16 C px 47 -1.897470 2 C s
Vector 320 Occ=0.000000D+00 E= 3.131774D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.057329 2 C s 86 -4.866746 4 C s
183 -4.882846 8 C s 329 3.705104 15 C s
22 -3.321936 1 Cl s 129 -3.019008 6 C s
158 -3.008074 7 C s 90 2.748100 4 C s
187 2.757852 8 C s 300 -2.656015 14 C s
Vector 321 Occ=0.000000D+00 E= 3.132194D+00
MO Center= 2.9D-01, -3.9D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.102326 14 C s 358 -4.122792 16 C s
126 -3.532730 6 C px 155 3.535670 7 C px
379 2.565247 17 H s 399 -2.575858 19 H s
86 -2.385313 4 C s 183 2.342450 8 C s
225 1.968802 10 C pz 263 1.872162 12 C py
Vector 322 Occ=0.000000D+00 E= 3.154997D+00
MO Center= 5.6D-01, -1.0D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.296336 4 C s 183 -5.298585 8 C s
125 -4.771778 6 C s 154 4.772544 7 C s
222 4.101817 10 C s 261 -4.097803 12 C s
243 -2.664436 11 H s 282 2.664509 13 H s
389 2.635889 18 H s 409 -2.636591 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178737D+00
MO Center= 1.1D+00, -4.4D-01, 5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.498638 2 C s 329 8.352968 15 C s
333 5.980470 15 C s 22 -4.969283 1 Cl s
222 -4.246387 10 C s 261 -4.248388 12 C s
129 -3.955044 6 C s 158 -3.954874 7 C s
226 -3.789970 10 C s 265 -3.790469 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194194D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.388310 14 C py 300 4.345324 14 C s
358 -4.347446 16 C s 361 4.316240 16 C pz
125 4.206456 6 C s 154 -4.211418 7 C s
429 3.880993 22 H s 469 -3.880317 26 H s
86 -3.255077 4 C s 183 3.264416 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218125D+00
MO Center= 1.5D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.688298 2 C s 226 -3.323001 10 C s
265 -3.322215 12 C s 86 -3.103367 4 C s
183 -3.104642 8 C s 22 -3.056263 1 Cl s
68 2.743584 3 H s 47 2.682415 2 C s
90 2.579753 4 C s 187 2.579078 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235586D+00
MO Center= 2.2D-01, -1.3D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.593962 6 C s 154 -6.591496 7 C s
86 -3.633484 4 C s 183 3.626726 8 C s
300 2.406266 14 C s 358 -2.405332 16 C s
222 -2.376415 10 C s 261 2.379432 12 C s
157 2.261258 7 C pz 127 2.151883 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260485D+00
MO Center= 6.5D-01, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.987459 14 C s 358 5.987343 16 C s
125 4.997744 6 C s 154 4.994341 7 C s
22 4.339818 1 Cl s 86 -4.067141 4 C s
183 -4.063609 8 C s 107 -3.185869 5 H s
204 -3.186220 9 H s 89 -2.964097 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.300246D+00
MO Center= 1.0D+00, -4.6D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.530545 4 C s 183 2.532492 8 C s
51 2.226983 2 C s 300 -2.148695 14 C s
358 -2.148389 16 C s 107 2.078048 5 H s
204 2.077976 9 H s 47 1.940347 2 C s
82 -1.883655 4 C s 179 -1.884000 8 C s
Vector 329 Occ=0.000000D+00 E= 3.306678D+00
MO Center= 5.5D-01, -1.6D-02, 4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.265238 4 C s 183 7.264656 8 C s
222 -6.284624 10 C s 261 -6.287000 12 C s
51 5.861596 2 C s 300 4.871461 14 C s
358 4.870575 16 C s 226 -4.347348 10 C s
265 -4.348460 12 C s 47 -4.282774 2 C s
Vector 330 Occ=0.000000D+00 E= 3.318171D+00
MO Center= 3.8D-01, -1.1D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.227603 4 C s 183 -9.230114 8 C s
125 -8.994788 6 C s 154 8.996665 7 C s
185 4.255678 8 C py 89 4.088727 4 C pz
155 3.588162 7 C px 126 -3.501871 6 C px
107 2.848857 5 H s 204 -2.849575 9 H s
Vector 331 Occ=0.000000D+00 E= 3.341833D+00
MO Center= -1.2D-02, -2.3D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.407228 10 C s 261 -8.403283 12 C s
86 7.808678 4 C s 183 -7.809600 8 C s
264 -4.980821 12 C pz 224 -4.724046 10 C py
304 -4.677973 14 C s 362 4.679845 16 C s
389 4.633778 18 H s 409 -4.634466 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364766D+00
MO Center= 2.8D-01, 1.8D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.915606 10 C s 265 5.915964 12 C s
51 -5.040417 2 C s 333 -4.357485 15 C s
47 -4.013636 2 C s 222 3.920060 10 C s
261 3.918624 12 C s 329 -2.492787 15 C s
300 -2.248143 14 C s 358 -2.249659 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382190D+00
MO Center= -1.8D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.029767 15 C s 47 5.572184 2 C s
300 -5.237644 14 C s 358 -5.237780 16 C s
86 -2.877667 4 C s 183 -2.867470 8 C s
125 2.672195 6 C s 154 2.665277 7 C s
222 2.534523 10 C s 261 2.540527 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393161D+00
MO Center= 9.6D-01, -4.2D-02, 9.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.888810 10 C s 261 -4.888507 12 C s
264 -4.572811 12 C pz 224 -4.305637 10 C py
243 3.741466 11 H s 282 -3.736669 13 H s
304 -3.181294 14 C s 362 3.180769 16 C s
86 2.732006 4 C s 183 -2.731651 8 C s
Vector 335 Occ=0.000000D+00 E= 3.399123D+00
MO Center= 5.3D-01, -2.9D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.889025 15 C s 47 2.538679 2 C s
439 2.473627 23 H s 125 2.247377 6 C s
154 2.237017 7 C s 330 -2.161505 15 C px
243 -1.894637 11 H s 282 -1.900725 13 H s
389 1.813205 18 H s 409 1.812945 20 H s
Vector 336 Occ=0.000000D+00 E= 3.414260D+00
MO Center= -1.8D-01, -1.4D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.374808 4 C s 183 -16.377935 8 C s
222 12.527671 10 C s 261 -12.528126 12 C s
125 -10.077596 6 C s 154 10.080990 7 C s
304 -7.293624 14 C s 362 7.295439 16 C s
185 6.418943 8 C py 89 6.242500 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.443071D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -2.758333 24 H s 329 2.565237 15 C s
68 -1.764570 3 H s 330 -1.769183 15 C px
334 1.602985 15 C px 451 1.446523 24 H s
86 1.432267 4 C s 183 1.432264 8 C s
51 1.362325 2 C s 305 -1.352335 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448510D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.035088 15 C s 300 -4.712425 14 C s
358 -4.718922 16 C s 47 3.114410 2 C s
222 2.215636 10 C s 261 2.210403 12 C s
451 -2.096507 24 H s 51 -2.045495 2 C s
303 -2.050386 14 C pz 360 2.014774 16 C py
Vector 339 Occ=0.000000D+00 E= 3.452567D+00
MO Center= 6.8D-01, -1.8D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.692786 4 C s 183 -2.687850 8 C s
185 2.523622 8 C py 89 2.287630 4 C pz
107 2.260295 5 H s 204 -2.260328 9 H s
300 1.979829 14 C s 358 -1.968238 16 C s
222 1.790551 10 C s 261 -1.799236 12 C s
Vector 340 Occ=0.000000D+00 E= 3.469480D+00
MO Center= -7.0D-04, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.824997 2 C s 226 -4.312283 10 C s
265 -4.311030 12 C s 47 4.234952 2 C s
333 2.576215 15 C s 222 -2.407429 10 C s
261 -2.410286 12 C s 87 1.818472 4 C px
184 1.800061 8 C px 262 1.768533 12 C px
Vector 341 Occ=0.000000D+00 E= 3.470585D+00
MO Center= 1.0D+00, -8.6D-02, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.338159 10 C s 261 -9.335661 12 C s
86 5.775028 4 C s 183 -5.773561 8 C s
300 5.191884 14 C s 358 -5.193245 16 C s
264 -3.555907 12 C pz 224 -3.535529 10 C py
185 3.000267 8 C py 125 -2.836468 6 C s
Vector 342 Occ=0.000000D+00 E= 3.494604D+00
MO Center= 3.3D-01, -4.4D-04, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.561064 2 C s 226 -4.802992 10 C s
265 -4.803806 12 C s 47 -4.293368 2 C s
333 3.744840 15 C s 329 3.093815 15 C s
129 -3.063652 6 C s 158 -3.060284 7 C s
90 2.777024 4 C s 187 2.777936 8 C s
Vector 343 Occ=0.000000D+00 E= 3.518743D+00
MO Center= 9.4D-01, -2.5D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.829442 4 C s 183 -19.829874 8 C s
222 13.391948 10 C s 261 -13.391107 12 C s
125 -11.966597 6 C s 154 11.966397 7 C s
304 -9.157635 14 C s 362 9.159106 16 C s
300 -6.399819 14 C s 358 6.396132 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536228D+00
MO Center= -1.7D-01, 1.8D-02, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.364324 4 C s 183 -6.340653 8 C s
125 -5.912848 6 C s 154 5.902554 7 C s
222 3.318659 10 C s 261 -3.325469 12 C s
88 2.599571 4 C py 127 -2.543089 6 C py
186 2.503436 8 C pz 93 2.346489 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.538044D+00
MO Center= 1.6D+00, -4.8D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.670214 8 C s 86 5.637708 4 C s
300 -4.374902 14 C s 358 -4.369007 16 C s
51 -3.283606 2 C s 226 3.290862 10 C s
265 3.281758 12 C s 52 -3.231660 2 C px
185 -3.186455 8 C py 266 -3.121591 12 C px
Vector 346 Occ=0.000000D+00 E= 3.552985D+00
MO Center= 3.3D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.160530 15 C s 86 4.333270 4 C s
183 4.337166 8 C s 300 -3.873987 14 C s
358 -3.875948 16 C s 47 -3.466519 2 C s
125 -3.353767 6 C s 154 -3.356252 7 C s
51 2.014563 2 C s 185 -1.896268 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578945D+00
MO Center= 4.1D-01, -1.4D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.597339 4 C s 183 6.604607 8 C s
329 5.156333 15 C s 300 -3.047580 14 C s
358 -3.045039 16 C s 47 -2.791248 2 C s
82 -2.283465 4 C s 179 -2.285458 8 C s
379 2.066334 17 H s 399 2.066491 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592937D+00
MO Center= 1.0D+00, 1.4D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.514742 4 C s 183 -14.513077 8 C s
222 11.236348 10 C s 261 -11.233414 12 C s
304 -6.090470 14 C s 362 6.091714 16 C s
125 -5.671271 6 C s 154 5.670031 7 C s
129 4.341305 6 C s 158 -4.345477 7 C s
Vector 349 Occ=0.000000D+00 E= 3.600892D+00
MO Center= 1.4D+00, -1.8D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.695975 4 C s 183 -9.685045 8 C s
222 8.212128 10 C s 261 -8.200535 12 C s
304 -5.155682 14 C s 362 5.154229 16 C s
185 3.997415 8 C py 89 3.821222 4 C pz
125 -2.934542 6 C s 82 -2.916313 4 C s
Vector 350 Occ=0.000000D+00 E= 3.603521D+00
MO Center= -2.4D-02, -1.1D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.552013 2 C s 226 -5.022474 10 C s
265 -5.034046 12 C s 129 -4.749908 6 C s
158 -4.736553 7 C s 333 3.060671 15 C s
183 2.345774 8 C s 186 2.332080 8 C pz
86 2.285179 4 C s 88 -2.200103 4 C py
Vector 351 Occ=0.000000D+00 E= 3.621409D+00
MO Center= -1.8D-01, 5.3D-02, -6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.161965 10 C s 261 -3.161246 12 C s
125 -2.717314 6 C s 154 2.717792 7 C s
93 -2.268090 4 C pz 88 -2.183883 4 C py
184 2.187719 8 C px 186 -2.192789 8 C pz
189 -2.153594 8 C py 87 -2.129219 4 C px
Vector 352 Occ=0.000000D+00 E= 3.644751D+00
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.031459 10 C s 261 -4.993865 12 C s
358 -3.940286 16 C s 300 3.895290 14 C s
154 -3.358626 7 C s 125 3.315769 6 C s
429 -2.046150 22 H s 469 2.047458 26 H s
155 -1.863861 7 C px 126 1.771896 6 C px
Vector 353 Occ=0.000000D+00 E= 3.645318D+00
MO Center= 3.7D-01, -6.0D-02, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.922236 4 C s 183 -7.903580 8 C s
47 7.717080 2 C s 51 -6.576188 2 C s
329 -5.584666 15 C s 300 2.677823 14 C s
358 2.609239 16 C s 330 2.534094 15 C px
125 2.364400 6 C s 89 -2.351390 4 C pz
Vector 354 Occ=0.000000D+00 E= 3.655407D+00
MO Center= 3.6D-01, -3.4D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.652312 4 C s 183 -14.695786 8 C s
125 -10.046768 6 C s 154 10.051042 7 C s
185 5.872562 8 C py 89 5.716273 4 C pz
129 5.292590 6 C s 158 -5.287874 7 C s
82 -3.565685 4 C s 179 3.577360 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665147D+00
MO Center= 4.0D-01, -8.8D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.434492 4 C s 183 10.386119 8 C s
222 -8.832538 10 C s 261 -8.842131 12 C s
47 -6.624586 2 C s 300 5.038371 14 C s
358 5.032214 16 C s 264 -3.669953 12 C pz
185 -3.571888 8 C py 224 3.385003 10 C py
Vector 356 Occ=0.000000D+00 E= 3.666583D+00
MO Center= 7.7D-01, 4.4D-02, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.713779 2 C s 329 -4.063789 15 C s
300 3.151743 14 C s 358 3.151644 16 C s
129 2.637878 6 C s 158 2.636446 7 C s
222 2.521427 10 C s 261 2.518548 12 C s
330 2.385750 15 C px 51 -2.330960 2 C s
Vector 357 Occ=0.000000D+00 E= 3.680261D+00
MO Center= 1.8D-01, -2.8D-02, 3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.497027 4 C s 183 -6.482547 8 C s
49 2.194931 2 C py 88 1.936139 4 C py
50 1.921937 2 C pz 186 1.837282 8 C pz
222 -1.500275 10 C s 261 1.496614 12 C s
156 1.429587 7 C py 429 1.424123 22 H s
Vector 358 Occ=0.000000D+00 E= 3.693185D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.158733 10 C s 261 -8.147972 12 C s
304 -3.677931 14 C s 362 3.679917 16 C s
300 3.326245 14 C s 358 -3.329435 16 C s
125 -2.616663 6 C s 154 2.629077 7 C s
183 -2.416402 8 C s 361 2.423418 16 C pz
Vector 359 Occ=0.000000D+00 E= 3.697010D+00
MO Center= 1.3D+00, -3.0D-01, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.691567 10 C s 261 -8.628512 12 C s
86 -5.636890 4 C s 183 5.323075 8 C s
358 -4.914648 16 C s 300 4.858405 14 C s
264 -4.717067 12 C pz 224 -4.624035 10 C py
125 4.263205 6 C s 154 -4.208996 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697307D+00
MO Center= 5.7D-01, -2.4D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.638488 8 C s 86 12.526241 4 C s
47 -9.897454 2 C s 329 -6.902995 15 C s
185 -4.363353 8 C py 226 4.075587 10 C s
265 4.086525 12 C s 51 -4.043784 2 C s
89 3.899902 4 C pz 88 3.643580 4 C py
Vector 361 Occ=0.000000D+00 E= 3.709357D+00
MO Center= 4.1D-01, 7.1D-02, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.495700 2 C s 86 6.469513 4 C s
183 6.484700 8 C s 222 -4.961790 10 C s
261 -4.981700 12 C s 329 4.949541 15 C s
333 4.092387 15 C s 226 -2.952907 10 C s
265 -2.953067 12 C s 82 -2.818403 4 C s
Vector 362 Occ=0.000000D+00 E= 3.724269D+00
MO Center= 1.3D+00, -6.7D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.199546 10 C s 261 3.200662 12 C s
330 3.040835 15 C px 218 -2.456249 10 C s
257 -2.456231 12 C s 47 -2.418237 2 C s
243 2.246157 11 H s 282 2.246272 13 H s
334 2.251367 15 C px 359 -2.216873 16 C px
Vector 363 Occ=0.000000D+00 E= 3.739214D+00
MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.746000 4 C s 183 -5.746177 8 C s
125 5.241424 6 C s 154 -5.243172 7 C s
222 3.986358 10 C s 261 -3.985244 12 C s
223 -3.648671 10 C px 262 3.654737 12 C px
419 1.977268 21 H s 459 -1.977431 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753412D+00
MO Center= 1.2D+00, -2.5D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.880707 4 C s 183 14.873724 8 C s
222 -8.518644 10 C s 261 -8.525731 12 C s
329 6.495782 15 C s 125 -6.271788 6 C s
154 -6.265940 7 C s 47 -5.990287 2 C s
185 -5.846510 8 C py 89 5.642833 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.773864D+00
MO Center= 4.0D-01, -3.5D-02, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.439371 4 C s 183 -18.447087 8 C s
222 15.579742 10 C s 261 -15.576207 12 C s
304 -9.341266 14 C s 362 9.343302 16 C s
125 -9.240924 6 C s 154 9.244876 7 C s
185 6.280076 8 C py 89 5.885340 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.781910D+00
MO Center= 7.2D-01, 4.7D-02, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.371496 2 C s 129 -2.635233 6 C s
158 -2.634124 7 C s 47 2.265096 2 C s
65 -2.100971 2 C dyz 268 -2.097608 12 C pz
228 2.021070 10 C py 22 -1.787130 1 Cl s
86 1.664654 4 C s 183 1.666577 8 C s
Vector 367 Occ=0.000000D+00 E= 3.797265D+00
MO Center= 4.3D-01, -9.3D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.254767 2 C s 86 4.348442 4 C s
183 4.359872 8 C s 329 4.008979 15 C s
222 -3.548406 10 C s 261 -3.541773 12 C s
300 -2.770627 14 C s 358 -2.766681 16 C s
52 -2.312134 2 C px 89 2.279885 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.811408D+00
MO Center= 8.9D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.309794 6 C s 154 -6.311843 7 C s
86 -5.709689 4 C s 183 5.702956 8 C s
155 -3.344794 7 C px 126 3.279935 6 C px
304 2.514954 14 C s 362 -2.515518 16 C s
229 2.239339 10 C pz 300 -2.125436 14 C s
Vector 369 Occ=0.000000D+00 E= 3.826674D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.419010 4 C s 183 5.420450 8 C s
329 -4.254914 15 C s 300 2.732578 14 C s
358 2.730727 16 C s 52 2.669935 2 C px
22 2.424860 1 Cl s 218 -1.987728 10 C s
257 -1.987012 12 C s 330 1.871720 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855343D+00
MO Center= 8.1D-02, -1.7D-02, 2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.885493 2 C s 226 -4.075445 10 C s
265 -4.075029 12 C s 333 3.348897 15 C s
51 2.889110 2 C s 183 -2.418063 8 C s
50 2.403325 2 C pz 86 -2.411899 4 C s
49 -2.109406 2 C py 185 1.906090 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867902D+00
MO Center= 1.1D+00, -2.0D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.524530 4 C s 183 -3.532742 8 C s
222 3.028396 10 C s 261 -3.026036 12 C s
304 -1.916164 14 C s 362 1.917212 16 C s
121 1.662468 6 C s 150 -1.662836 7 C s
389 -1.627076 18 H s 409 1.626779 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876150D+00
MO Center= 6.0D-01, -1.8D-02, 4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.715410 4 C s 183 -4.718131 8 C s
300 -2.662294 14 C s 358 2.664157 16 C s
125 -2.601734 6 C s 154 2.601829 7 C s
222 -2.532512 10 C s 261 2.532573 12 C s
304 -2.391658 14 C s 362 2.391735 16 C s
Vector 373 Occ=0.000000D+00 E= 3.886674D+00
MO Center= 5.5D-01, -3.1D-02, 5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.125198 6 C s 154 -3.127415 7 C s
155 -2.398916 7 C px 126 2.377753 6 C px
222 -2.268405 10 C s 261 2.267833 12 C s
86 1.998069 4 C s 88 1.994393 4 C py
183 -1.993439 8 C s 379 -1.937306 17 H s
Vector 374 Occ=0.000000D+00 E= 3.890799D+00
MO Center= 2.5D-01, -1.2D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.637104 4 C s 183 10.636515 8 C s
47 -7.108307 2 C s 226 5.713099 10 C s
265 5.713085 12 C s 333 -5.238314 15 C s
222 -4.385387 10 C s 261 -4.391471 12 C s
22 4.136232 1 Cl s 329 -3.756589 15 C s
Vector 375 Occ=0.000000D+00 E= 3.896053D+00
MO Center= 1.1D+00, -2.5D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.720836 2 C s 300 5.944006 14 C s
358 5.942563 16 C s 222 -4.961164 10 C s
261 -4.965197 12 C s 329 -3.966004 15 C s
22 2.056010 1 Cl s 218 2.041802 10 C s
257 2.042515 12 C s 48 1.976989 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905888D+00
MO Center= 4.3D-01, -2.6D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.560544 4 C s 183 -11.561147 8 C s
125 -7.602825 6 C s 154 7.598134 7 C s
222 6.668932 10 C s 261 -6.666692 12 C s
185 4.844296 8 C py 89 4.607867 4 C pz
129 4.239291 6 C s 158 -4.241538 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911587D+00
MO Center= -8.0D-02, 1.8D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.317630 2 C s 226 -7.075599 10 C s
265 -7.080383 12 C s 333 5.090521 15 C s
22 -3.014508 1 Cl s 54 3.022961 2 C pz
53 -2.687875 2 C py 90 2.291858 4 C s
187 2.295920 8 C s 43 2.261063 2 C s
Vector 378 Occ=0.000000D+00 E= 3.935194D+00
MO Center= 6.9D-01, -2.7D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.467369 6 C s 154 -10.470644 7 C s
86 -7.349019 4 C s 183 7.353113 8 C s
304 5.205978 14 C s 362 -5.206713 16 C s
185 -3.542958 8 C py 89 -3.406922 4 C pz
222 -2.630244 10 C s 261 2.630123 12 C s
Vector 379 Occ=0.000000D+00 E= 3.953572D+00
MO Center= 7.2D-01, -3.0D-01, 3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.115715 2 C s 51 2.485748 2 C s
333 2.412177 15 C s 86 -2.325678 4 C s
183 -2.331568 8 C s 43 -2.127919 2 C s
50 1.998845 2 C pz 226 -1.852906 10 C s
265 -1.851233 12 C s 49 -1.761380 2 C py
Vector 380 Occ=0.000000D+00 E= 3.960895D+00
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.823516 10 C s 261 -10.821257 12 C s
125 5.496347 6 C s 154 -5.497743 7 C s
300 3.725932 14 C s 358 -3.728122 16 C s
86 -3.095672 4 C s 183 3.095885 8 C s
224 -3.019683 10 C py 264 -2.995687 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.975193D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.801049 6 C s 154 -4.809207 7 C s
47 4.740406 2 C s 329 3.542999 15 C s
300 -2.741628 14 C s 358 -2.739394 16 C s
68 -2.578393 3 H s 183 2.312148 8 C s
86 2.291061 4 C s 185 -2.264096 8 C py
Vector 382 Occ=0.000000D+00 E= 3.987016D+00
MO Center= 6.8D-01, -4.3D-02, 7.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.500310 6 C s 154 5.493199 7 C s
86 5.132863 4 C s 183 -5.141411 8 C s
222 3.202239 10 C s 261 -3.194966 12 C s
129 2.453605 6 C s 158 -2.448744 7 C s
300 2.285448 14 C s 358 -2.288883 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993215D+00
MO Center= 5.0D-01, -1.6D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.174993 4 C s 183 -16.200538 8 C s
222 12.422646 10 C s 261 -12.414987 12 C s
125 -8.896133 6 C s 154 8.895833 7 C s
129 5.221844 6 C s 158 -5.218804 7 C s
82 -4.923117 4 C s 179 4.931147 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007817D+00
MO Center= 8.0D-01, -1.4D-02, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.478102 4 C s 183 13.459147 8 C s
47 -8.386712 2 C s 51 6.076410 2 C s
329 5.788834 15 C s 82 -4.367469 4 C s
179 -4.361216 8 C s 185 -3.562703 8 C py
89 3.375015 4 C pz 200 -3.140529 8 C dyy
Vector 385 Occ=0.000000D+00 E= 4.024694D+00
MO Center= 4.5D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.538183 4 C s 183 -14.525620 8 C s
222 8.038713 10 C s 261 -8.029677 12 C s
125 -6.678284 6 C s 154 6.671312 7 C s
185 5.532208 8 C py 89 5.222836 4 C pz
129 4.993988 6 C s 158 -4.987448 7 C s
Vector 386 Occ=0.000000D+00 E= 4.025995D+00
MO Center= 1.1D+00, -5.8D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.504445 2 C s 261 -3.039196 12 C s
222 -3.008492 10 C s 47 -2.304744 2 C s
158 -2.315462 7 C s 129 -2.292434 6 C s
86 1.838902 4 C s 439 -1.825151 23 H s
183 1.767471 8 C s 90 1.741537 4 C s
Vector 387 Occ=0.000000D+00 E= 4.046322D+00
MO Center= 1.2D+00, -1.8D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 8.136945 8 C s 86 7.454305 4 C s
261 -3.446920 12 C s 222 -3.258464 10 C s
47 -2.770064 2 C s 179 -2.761407 8 C s
52 -2.717856 2 C px 22 -2.630993 1 Cl s
68 2.580215 3 H s 82 -2.484650 4 C s
Vector 388 Occ=0.000000D+00 E= 4.046502D+00
MO Center= 6.1D-01, -3.5D-01, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.421412 4 C s 183 -12.991731 8 C s
185 6.383621 8 C py 89 6.062958 4 C pz
82 -5.408673 4 C s 179 5.261225 8 C s
125 -4.820004 6 C s 154 4.756389 7 C s
300 -4.693352 14 C s 358 4.597950 16 C s
Vector 389 Occ=0.000000D+00 E= 4.058571D+00
MO Center= 8.6D-01, -3.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.347093 4 C s 183 12.374086 8 C s
82 -5.089490 4 C s 179 -5.099994 8 C s
185 -4.507509 8 C py 22 -4.435745 1 Cl s
89 4.239674 4 C pz 333 4.242141 15 C s
52 -4.214223 2 C px 47 -3.790798 2 C s
Vector 390 Occ=0.000000D+00 E= 4.071704D+00
MO Center= 9.0D-01, -1.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.255002 4 C s 183 9.255238 8 C s
333 3.799391 15 C s 47 -3.326643 2 C s
185 -3.303025 8 C py 89 3.130634 4 C pz
300 -3.138318 14 C s 358 -3.138018 16 C s
125 -3.042503 6 C s 154 -3.042244 7 C s
Vector 391 Occ=0.000000D+00 E= 4.094404D+00
MO Center= 1.3D+00, -4.5D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.836318 4 C s 183 -11.860473 8 C s
222 7.929922 10 C s 261 -7.916932 12 C s
185 4.500111 8 C py 129 4.423794 6 C s
158 -4.427138 7 C s 89 4.106696 4 C pz
88 3.585935 4 C py 82 -3.431300 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100881D+00
MO Center= 1.2D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.772594 15 C s 51 3.874260 2 C s
22 -3.419584 1 Cl s 86 -3.280577 4 C s
183 -3.216294 8 C s 52 -3.079038 2 C px
439 2.945703 23 H s 265 -2.743617 12 C s
226 -2.723823 10 C s 330 -2.421092 15 C px
Vector 393 Occ=0.000000D+00 E= 4.126308D+00
MO Center= 3.6D-01, -3.6D-01, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.160613 4 C s 183 -14.159210 8 C s
222 7.499551 10 C s 261 -7.497220 12 C s
304 -7.323418 14 C s 362 7.324576 16 C s
125 -7.224502 6 C s 154 7.225772 7 C s
89 5.263098 4 C pz 185 5.256903 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129241D+00
MO Center= -2.8D-01, -3.3D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.143119 4 C s 183 9.166358 8 C s
47 -6.721137 2 C s 329 4.304544 15 C s
82 -2.964681 4 C s 179 -2.972022 8 C s
300 -2.836223 14 C s 358 -2.841234 16 C s
333 2.806604 15 C s 185 -2.680239 8 C py
Vector 395 Occ=0.000000D+00 E= 4.139671D+00
MO Center= 4.2D-01, -3.3D-01, 3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.870030 4 C s 183 -4.863713 8 C s
222 3.835245 10 C s 261 -3.835152 12 C s
304 -3.530244 14 C s 362 3.531639 16 C s
130 -2.668362 6 C px 159 2.656613 7 C px
300 -2.558104 14 C s 358 2.555855 16 C s
Vector 396 Occ=0.000000D+00 E= 4.149561D+00
MO Center= 7.4D-01, 5.0D-02, -2.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.045938 2 C s 86 -5.188711 4 C s
183 -5.171054 8 C s 329 -4.658186 15 C s
300 3.778855 14 C s 358 3.775112 16 C s
88 -1.443181 4 C py 332 1.433124 15 C pz
82 1.350974 4 C s 179 1.344967 8 C s
Vector 397 Occ=0.000000D+00 E= 4.162783D+00
MO Center= 1.4D+00, -1.3D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.512500 4 C s 183 2.511545 8 C s
107 2.263070 5 H s 204 2.263136 9 H s
82 -1.750653 4 C s 179 -1.751282 8 C s
200 -1.555089 8 C dyy 329 -1.492387 15 C s
105 -1.479908 4 C dzz 68 1.329672 3 H s
Vector 398 Occ=0.000000D+00 E= 4.168025D+00
MO Center= 8.1D-01, -7.3D-03, 4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.288274 10 C s 261 -7.287985 12 C s
304 -2.968508 14 C s 362 2.968219 16 C s
300 2.653420 14 C s 358 -2.651111 16 C s
266 1.905226 12 C px 365 -1.901295 16 C pz
227 -1.861314 10 C px 264 -1.830336 12 C pz
Vector 399 Occ=0.000000D+00 E= 4.173517D+00
MO Center= 1.4D+00, -2.6D-01, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.838022 4 C s 183 -3.839792 8 C s
222 3.428214 10 C s 261 -3.425072 12 C s
185 2.554482 8 C py 89 2.502671 4 C pz
129 2.491084 6 C s 158 -2.492178 7 C s
264 -2.396043 12 C pz 226 -2.323077 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184836D+00
MO Center= 7.8D-01, -1.1D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.222183 10 C s 261 -13.223028 12 C s
304 -6.415279 14 C s 362 6.416356 16 C s
86 6.239273 4 C s 183 -6.237673 8 C s
224 -4.629567 10 C py 264 -4.648051 12 C pz
218 -3.341382 10 C s 257 3.341377 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198221D+00
MO Center= 8.9D-01, -9.1D-02, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.438134 4 C s 183 -8.461004 8 C s
125 -6.430585 6 C s 154 6.434233 7 C s
185 3.878953 8 C py 89 3.828027 4 C pz
82 -3.478846 4 C s 179 3.486524 8 C s
300 -3.238063 14 C s 358 3.227381 16 C s
Vector 402 Occ=0.000000D+00 E= 4.200134D+00
MO Center= 5.1D-01, -3.8D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.671636 2 C s 226 -5.652942 10 C s
265 -5.653396 12 C s 47 4.675178 2 C s
86 -4.109099 4 C s 183 -4.052914 8 C s
329 3.821620 15 C s 52 3.448621 2 C px
48 3.005655 2 C px 88 -2.696526 4 C py
Vector 403 Occ=0.000000D+00 E= 4.202592D+00
MO Center= 4.8D-01, -9.1D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -2.636020 14 C s 358 -2.638198 16 C s
222 2.597927 10 C s 261 2.598154 12 C s
329 2.310114 15 C s 22 -2.228918 1 Cl s
125 -2.218326 6 C s 154 -2.224085 7 C s
126 -2.157317 6 C px 155 -2.151007 7 C px
Vector 404 Occ=0.000000D+00 E= 4.229993D+00
MO Center= 7.2D-02, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.256367 10 C s 265 4.256398 12 C s
51 -3.697231 2 C s 333 -3.120647 15 C s
329 2.291343 15 C s 222 1.877403 10 C s
261 1.879590 12 C s 107 1.838541 5 H s
204 1.838256 9 H s 218 -1.739202 10 C s
Vector 405 Occ=0.000000D+00 E= 4.234060D+00
MO Center= 1.2D+00, -2.7D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.080570 4 C s 183 -11.099125 8 C s
125 -7.342297 6 C s 154 7.339527 7 C s
185 5.346335 8 C py 222 5.293019 10 C s
261 -5.281405 12 C s 304 -5.271996 14 C s
362 5.272930 16 C s 89 5.082311 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.239253D+00
MO Center= 5.2D-01, -1.3D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.268869 2 C s 86 -6.565765 4 C s
183 -6.536349 8 C s 222 4.682276 10 C s
261 4.700054 12 C s 88 -2.578894 4 C py
186 2.395130 8 C pz 129 1.948617 6 C s
158 1.957150 7 C s 82 1.937339 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277211D+00
MO Center= 9.0D-01, 3.2D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.040976 14 C s 358 5.029815 16 C s
47 -3.285848 2 C s 261 -2.873088 12 C s
222 -2.851480 10 C s 301 -2.782121 14 C px
359 -2.782307 16 C px 86 -2.592273 4 C s
183 -2.572312 8 C s 107 -2.414442 5 H s
Vector 408 Occ=0.000000D+00 E= 4.279242D+00
MO Center= 7.5D-01, -6.8D-01, 8.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.435168 4 C s 183 -8.470669 8 C s
222 -6.182458 10 C s 261 6.194768 12 C s
125 -5.581726 6 C s 154 5.608286 7 C s
82 -3.381142 4 C s 179 3.397472 8 C s
300 -3.329008 14 C s 358 3.336706 16 C s
Vector 409 Occ=0.000000D+00 E= 4.280954D+00
MO Center= 4.9D-01, 4.7D-01, -5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.996034 2 C s 125 -4.322676 6 C s
154 -4.288280 7 C s 86 3.730481 4 C s
183 3.683524 8 C s 51 3.436929 2 C s
89 2.399736 4 C pz 185 -2.263897 8 C py
43 -2.155248 2 C s 48 1.969294 2 C px
Vector 410 Occ=0.000000D+00 E= 4.289912D+00
MO Center= 9.4D-01, -5.8D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.656783 15 C s 86 14.250947 4 C s
183 14.238630 8 C s 222 -10.541257 10 C s
261 -10.536106 12 C s 47 -10.098966 2 C s
300 9.558617 14 C s 358 9.563590 16 C s
330 5.006639 15 C px 325 4.890780 15 C s
Vector 411 Occ=0.000000D+00 E= 4.293988D+00
MO Center= -4.0D-02, -1.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.439240 4 C s 183 -10.438021 8 C s
300 -6.277700 14 C s 358 6.281134 16 C s
222 -5.930861 10 C s 261 5.926276 12 C s
88 4.308629 4 C py 82 -3.885457 4 C s
179 3.885827 8 C s 186 3.853452 8 C pz
Vector 412 Occ=0.000000D+00 E= 4.317965D+00
MO Center= 6.1D-01, -1.9D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.777736 6 C s 154 -5.778324 7 C s
300 -4.570495 14 C s 358 4.571588 16 C s
155 -2.917123 7 C px 126 2.819861 6 C px
222 -2.103403 10 C s 261 2.103384 12 C s
121 -2.033827 6 C s 150 2.034959 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325754D+00
MO Center= 6.0D-01, -8.9D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.670738 2 C s 329 4.221305 15 C s
300 -2.535719 14 C s 358 -2.533571 16 C s
224 -2.160444 10 C py 264 2.152893 12 C pz
88 -2.012725 4 C py 87 1.924542 4 C px
243 1.902481 11 H s 186 1.882714 8 C pz
Vector 414 Occ=0.000000D+00 E= 4.327458D+00
MO Center= 2.0D-01, 5.3D-03, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.922163 6 C s 154 -8.926526 7 C s
222 5.795924 10 C s 261 -5.786206 12 C s
86 -3.863226 4 C s 183 3.848610 8 C s
263 -3.261306 12 C py 225 -3.216758 10 C pz
89 -3.057718 4 C pz 155 -2.789223 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355443D+00
MO Center= -2.6D-01, -3.3D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.998790 6 C s 154 -8.998828 7 C s
300 -4.028431 14 C s 358 4.029168 16 C s
127 2.496468 6 C py 157 2.297817 7 C pz
225 1.801580 10 C pz 296 1.765932 14 C s
354 -1.765813 16 C s 87 1.756965 4 C px
Vector 416 Occ=0.000000D+00 E= 4.380813D+00
MO Center= 8.9D-01, -1.8D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.221307 4 C s 183 -13.159548 8 C s
300 -6.957022 14 C s 358 6.952660 16 C s
125 -6.652638 6 C s 154 6.643140 7 C s
304 -5.387594 14 C s 362 5.391836 16 C s
82 -4.323073 4 C s 179 4.308181 8 C s
Vector 417 Occ=0.000000D+00 E= 4.387760D+00
MO Center= 1.0D+00, -2.3D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.990677 8 C s 86 12.918844 4 C s
222 -11.764006 10 C s 261 -11.757122 12 C s
329 6.567400 15 C s 333 4.977729 15 C s
218 4.774532 10 C s 257 4.779767 12 C s
47 -4.139550 2 C s 264 -3.849972 12 C pz
Vector 418 Occ=0.000000D+00 E= 4.392239D+00
MO Center= 7.2D-01, -3.5D-01, 4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.508660 10 C s 261 8.505777 12 C s
47 -6.312693 2 C s 264 3.723864 12 C pz
224 -3.615580 10 C py 218 -3.534515 10 C s
257 -3.532874 12 C s 51 -3.117973 2 C s
300 -2.557889 14 C s 358 -2.566627 16 C s
Vector 419 Occ=0.000000D+00 E= 4.431152D+00
MO Center= 2.5D-01, 5.0D-02, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.597444 4 C s 183 15.604955 8 C s
47 -10.061151 2 C s 329 7.881434 15 C s
222 -7.098909 10 C s 261 -7.105738 12 C s
125 -4.587554 6 C s 154 -4.594478 7 C s
300 -4.281120 14 C s 358 -4.288025 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439222D+00
MO Center= 1.0D+00, 4.5D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.713414 10 C s 261 -9.706069 12 C s
125 6.931801 6 C s 154 -6.928014 7 C s
86 -5.861060 4 C s 183 5.851168 8 C s
223 4.235086 10 C px 262 -4.113316 12 C px
264 -4.096983 12 C pz 300 3.876371 14 C s
Vector 421 Occ=0.000000D+00 E= 4.458357D+00
MO Center= 1.5D+00, -3.7D-01, 5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.035211 15 C s 300 13.749591 14 C s
358 13.756249 16 C s 222 -6.799462 10 C s
261 -6.748800 12 C s 47 -4.403221 2 C s
330 3.825656 15 C px 360 -3.326727 16 C py
301 -3.218006 14 C px 51 -3.056245 2 C s
Vector 422 Occ=0.000000D+00 E= 4.463578D+00
MO Center= 8.4D-01, -4.9D-01, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.704296 4 C s 183 -13.687821 8 C s
222 9.491011 10 C s 261 -9.532019 12 C s
125 -8.045666 6 C s 154 8.040674 7 C s
304 -5.956954 14 C s 362 5.944726 16 C s
185 4.043901 8 C py 82 -3.916637 4 C s
Vector 423 Occ=0.000000D+00 E= 4.499983D+00
MO Center= 8.3D-02, 6.9D-02, -7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.012035 10 C s 261 -17.012667 12 C s
125 10.582766 6 C s 154 -10.579730 7 C s
86 10.284564 4 C s 183 -10.285090 8 C s
304 -5.810840 14 C s 362 5.811834 16 C s
262 5.205916 12 C px 223 -4.964083 10 C px
Vector 424 Occ=0.000000D+00 E= 4.518870D+00
MO Center= 6.6D-01, -3.1D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.605827 6 C s 154 -10.602997 7 C s
300 6.043744 14 C s 358 -6.032133 16 C s
86 -5.321095 4 C s 183 5.323959 8 C s
304 3.555806 14 C s 362 -3.560683 16 C s
127 3.254595 6 C py 155 -3.143429 7 C px
Vector 425 Occ=0.000000D+00 E= 4.527103D+00
MO Center= 2.6D-01, 1.0D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.633205 2 C s 125 -5.223995 6 C s
154 -5.222471 7 C s 48 3.927604 2 C px
129 -3.053667 6 C s 158 -3.054256 7 C s
300 -2.856293 14 C s 358 -2.857150 16 C s
43 -2.472653 2 C s 51 2.376999 2 C s
Vector 426 Occ=0.000000D+00 E= 4.536361D+00
MO Center= 3.7D-01, -8.6D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.389078 2 C s 222 6.758457 10 C s
261 6.756149 12 C s 300 -6.617697 14 C s
358 -6.622277 16 C s 86 -5.011199 4 C s
183 -5.005607 8 C s 329 4.802897 15 C s
333 4.633916 15 C s 129 -3.895569 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567071D+00
MO Center= 5.0D-01, 4.1D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.865047 10 C s 261 -7.868499 12 C s
300 -5.515200 14 C s 358 5.517491 16 C s
125 5.402658 6 C s 154 -5.403267 7 C s
262 4.703299 12 C px 223 -4.616930 10 C px
185 -3.295858 8 C py 89 -3.066236 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610579D+00
MO Center= 4.2D-01, -1.3D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.705924 6 C s 154 -7.703422 7 C s
86 -3.849973 4 C s 183 3.843088 8 C s
107 3.664261 5 H s 204 -3.667139 9 H s
127 2.453231 6 C py 104 -2.437127 4 C dyz
157 2.439729 7 C pz 304 2.274407 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634745D+00
MO Center= 1.0D-02, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.467539 4 C s 183 6.476548 8 C s
51 6.184205 2 C s 6 -5.832080 1 Cl s
300 4.671624 14 C s 358 4.669938 16 C s
222 -4.037350 10 C s 261 -4.037171 12 C s
329 -3.500228 15 C s 82 -3.327106 4 C s
Vector 430 Occ=0.000000D+00 E= 4.702561D+00
MO Center= 6.8D-01, -2.3D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.417900 10 C s 261 -9.416507 12 C s
125 -8.155240 6 C s 154 8.155226 7 C s
86 5.617277 4 C s 183 -5.612089 8 C s
300 -5.090828 14 C s 358 5.088361 16 C s
264 -4.560597 12 C pz 224 -4.441354 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713776D+00
MO Center= -1.1D-01, -1.3D-02, 9.7D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.258807 1 Cl s 51 -8.095911 2 C s
47 6.187187 2 C s 329 -3.777783 15 C s
22 -3.737807 1 Cl s 129 3.755911 6 C s
158 3.753928 7 C s 5 3.469087 1 Cl s
333 3.485948 15 C s 32 -3.316665 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.755980D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.178476 5 H s 204 -5.163023 9 H s
104 -3.711532 4 C dyz 200 3.129836 8 C dyy
201 3.043355 8 C dyz 105 -2.761887 4 C dzz
300 2.649836 14 C s 358 -2.622160 16 C s
125 2.239997 6 C s 154 -2.234687 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756448D+00
MO Center= -6.6D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.481669 1 Cl s 86 5.382961 4 C s
183 5.377499 8 C s 226 4.831054 10 C s
265 4.829956 12 C s 51 -4.653501 2 C s
300 4.625670 14 C s 358 4.640552 16 C s
5 4.385917 1 Cl s 22 -3.875927 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.849438D+00
MO Center= 1.1D-01, -3.5D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.203529 4 C s 183 9.202065 8 C s
222 -4.357085 10 C s 261 -4.358645 12 C s
82 -3.581561 4 C s 179 -3.581769 8 C s
185 -3.420268 8 C py 89 3.269113 4 C pz
129 -2.424372 6 C s 158 -2.424855 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945197D+00
MO Center= 9.4D-01, -3.9D-03, 4.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.076166 10 C s 261 -5.080022 12 C s
129 4.156950 6 C s 158 -4.162297 7 C s
90 4.039874 4 C s 187 -4.036683 8 C s
125 -3.976129 6 C s 154 3.979705 7 C s
226 -3.345573 10 C s 265 3.348831 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960064D+00
MO Center= -1.4D-01, 9.8D-02, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.058446 6 C s 158 4.052569 7 C s
226 -2.911329 10 C s 265 -2.907102 12 C s
333 2.431474 15 C s 125 -2.359859 6 C s
51 -2.345137 2 C s 154 -2.354185 7 C s
90 -2.208077 4 C s 187 -2.213602 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035706D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.411265 10 C s 261 5.411939 12 C s
51 4.406174 2 C s 218 -3.051020 10 C s
257 -3.051016 12 C s 226 -2.618259 10 C s
265 -2.616999 12 C s 52 2.513262 2 C px
47 -2.114046 2 C s 280 -2.124128 12 C dzz
Vector 438 Occ=0.000000D+00 E= 5.072247D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.989860 6 C s 154 -2.989635 7 C s
222 2.575529 10 C s 261 -2.571780 12 C s
227 -2.052950 10 C px 266 2.050289 12 C px
121 -1.364828 6 C s 150 1.365079 7 C s
173 1.233546 7 C dzz 86 1.224283 4 C s
Vector 439 Occ=0.000000D+00 E= 5.128698D+00
MO Center= 1.4D+00, -6.0D-01, 7.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.688150 4 C s 183 5.688162 8 C s
47 -3.889761 2 C s 51 3.178308 2 C s
300 -3.001989 14 C s 358 -3.002714 16 C s
333 2.399802 15 C s 226 -2.290571 10 C s
265 -2.289992 12 C s 82 -2.044781 4 C s
Vector 440 Occ=0.000000D+00 E= 5.144699D+00
MO Center= 1.5D+00, -7.2D-01, 8.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.744343 15 C s 300 4.614152 14 C s
358 4.613515 16 C s 47 -4.137148 2 C s
325 2.213100 15 C s 333 2.006657 15 C s
222 -1.917709 10 C s 261 -1.915964 12 C s
296 -1.674988 14 C s 354 -1.674523 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168863D+00
MO Center= -2.3D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.786935 4 C s 183 7.788005 8 C s
47 -4.981343 2 C s 222 -4.830651 10 C s
261 -4.830942 12 C s 82 -2.601080 4 C s
179 -2.601311 8 C s 218 1.983065 10 C s
257 1.983036 12 C s 200 -1.694116 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214164D+00
MO Center= 1.1D+00, -2.5D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.820487 15 C s 222 4.620046 10 C s
261 4.625341 12 C s 300 -4.374682 14 C s
358 -4.375398 16 C s 226 -2.892970 10 C s
265 -2.893516 12 C s 51 2.678656 2 C s
218 -1.900760 10 C s 257 -1.902397 12 C s
Vector 443 Occ=0.000000D+00 E= 5.230913D+00
MO Center= 9.3D-01, 8.0D-03, 3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.781993 10 C s 261 -7.780426 12 C s
125 5.684829 6 C s 154 -5.684130 7 C s
218 -2.541065 10 C s 257 2.540396 12 C s
300 2.285915 14 C s 358 -2.285368 16 C s
275 2.069996 12 C dxx 236 -2.044055 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.239101D+00
MO Center= 2.2D+00, -3.2D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.318858 6 C s 154 -3.319270 7 C s
86 -2.379122 4 C s 183 2.378374 8 C s
300 2.315542 14 C s 358 -2.314944 16 C s
264 1.421995 12 C pz 224 1.307479 10 C py
296 -1.204560 14 C s 354 1.204200 16 C s
Vector 445 Occ=0.000000D+00 E= 5.266732D+00
MO Center= 2.0D+00, -8.8D-01, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.225086 15 C s 300 -4.395958 14 C s
358 -4.395203 16 C s 330 -2.248355 15 C px
325 -1.831623 15 C s 439 1.628671 23 H s
334 1.572645 15 C px 301 1.424599 14 C px
359 1.397619 16 C px 449 -1.354152 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301489D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.915447 6 C s 154 4.917239 7 C s
86 4.513465 4 C s 183 -4.516833 8 C s
155 2.706399 7 C px 126 -2.672938 6 C px
300 -2.402561 14 C s 358 2.405133 16 C s
379 1.916719 17 H s 399 -1.916735 19 H s
Vector 447 Occ=0.000000D+00 E= 5.406851D+00
MO Center= -5.2D-02, 3.5D-03, -6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.875495 4 C s 183 -9.875298 8 C s
125 -7.036393 6 C s 154 7.036744 7 C s
222 6.777982 10 C s 261 -6.777566 12 C s
304 -4.770285 14 C s 362 4.770881 16 C s
82 -4.394782 4 C s 179 4.394514 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914255D+00
MO Center= 8.5D-01, -1.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.799298 4 C s 183 -6.799832 8 C s
47 6.297179 2 C s 300 3.441003 14 C s
358 3.452690 16 C s 125 3.073535 6 C s
154 3.083880 7 C s 296 2.691577 14 C s
354 2.695906 16 C s 329 2.437096 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917175D+00
MO Center= -5.2D-01, 5.2D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.571968 2 C s 51 -5.723679 2 C s
43 4.767753 2 C s 66 -3.047269 2 C dzz
64 -3.030107 2 C dyy 61 -3.013284 2 C dxx
58 -2.911167 2 C dyy 60 -2.913033 2 C dzz
300 -2.919901 14 C s 358 -2.906778 16 C s
Vector 450 Occ=0.000000D+00 E= 8.918677D+00
MO Center= 8.7D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.104102 6 C s 154 -7.099715 7 C s
300 6.424807 14 C s 358 -6.424661 16 C s
222 3.507859 10 C s 261 -3.498830 12 C s
296 2.603897 14 C s 354 -2.602344 16 C s
121 2.039521 6 C s 150 -2.038173 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936867D+00
MO Center= 2.2D+00, -6.5D-01, 8.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.873370 15 C s 300 -5.056061 14 C s
358 -5.056984 16 C s 325 4.063149 15 C s
51 -3.313177 2 C s 343 -3.157156 15 C dxx
346 -2.812182 15 C dyy 348 -2.820309 15 C dzz
337 -2.681196 15 C dxx 340 -2.652557 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956191D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.833119 10 C s 261 -7.821738 12 C s
125 4.452627 6 C s 154 -4.445496 7 C s
300 -4.401865 14 C s 358 4.396474 16 C s
183 -3.197179 8 C s 86 3.174154 4 C s
296 -2.627931 14 C s 354 2.624750 16 C s
Vector 453 Occ=0.000000D+00 E= 8.959307D+00
MO Center= 3.3D-01, -1.3D-02, 3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.131450 4 C s 183 9.119551 8 C s
222 -4.633458 10 C s 261 -4.651588 12 C s
125 -3.692862 6 C s 154 -3.704510 7 C s
51 -3.493491 2 C s 300 3.458972 14 C s
358 3.466179 16 C s 200 -2.343247 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005722D+00
MO Center= 5.3D-01, 1.1D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.987988 10 C s 261 -10.995269 12 C s
300 4.227086 14 C s 358 -4.223809 16 C s
86 -3.711782 4 C s 183 3.724483 8 C s
241 -2.517303 10 C dzz 278 2.489364 12 C dyy
280 2.434430 12 C dzz 239 -2.405871 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014337D+00
MO Center= -1.0D-01, -5.2D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.074208 6 C s 154 5.068484 7 C s
86 3.932831 4 C s 183 3.927114 8 C s
329 -3.866847 15 C s 121 3.157345 6 C s
150 3.152320 7 C s 51 -3.107638 2 C s
222 -3.027535 10 C s 261 -3.002105 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046065D+00
MO Center= -2.3D-01, 7.2D-02, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.966499 4 C s 183 -14.971734 8 C s
222 9.097649 10 C s 261 -9.099843 12 C s
125 -8.047791 6 C s 154 8.049571 7 C s
304 -6.574369 14 C s 362 6.575467 16 C s
105 -3.104388 4 C dzz 200 3.119102 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100551D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.740955 10 C s 261 6.738187 12 C s
226 -5.098255 10 C s 265 -5.097937 12 C s
86 4.447987 4 C s 183 4.439686 8 C s
329 3.446470 15 C s 333 3.448916 15 C s
280 -2.327925 12 C dzz 239 -2.294519 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446646D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284247 1 Cl s 51 -4.942443 2 C s
5 4.725044 1 Cl s 3 -3.144962 1 Cl s
26 -2.690775 1 Cl dxx 29 -2.687573 1 Cl dyy
31 -2.687078 1 Cl dzz 226 2.507236 10 C s
265 2.507219 12 C s 35 -2.333730 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623102D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.180745 4 C s 183 -4.181104 8 C s
11 2.608198 1 Cl py 8 2.590929 1 Cl py
12 2.286610 1 Cl pz 9 2.271469 1 Cl pz
222 2.093050 10 C s 261 -2.092726 12 C s
14 -1.879320 1 Cl py 185 1.782798 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642203D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.892390 2 C s 9 -2.541150 1 Cl pz
12 -2.553816 1 Cl pz 8 2.254273 1 Cl py
11 2.265483 1 Cl py 15 1.864651 1 Cl pz
14 -1.654581 1 Cl py 43 -1.526865 2 C s
226 -1.166975 10 C s 265 -1.167058 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784815D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.778637 2 C s 7 -3.562713 1 Cl px
10 -3.535338 1 Cl px 13 2.879420 1 Cl px
51 -2.773930 2 C s 22 2.734478 1 Cl s
16 -2.359811 1 Cl px 86 -2.360361 4 C s
183 -2.360284 8 C s 6 -2.022968 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556026D+01
MO Center= 2.0D+00, -3.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.750620 14 C s 358 5.751456 16 C s
329 4.303044 15 C s 226 -3.593695 10 C s
265 -3.593980 12 C s 47 3.379151 2 C s
129 3.364151 6 C s 158 3.364382 7 C s
296 3.271848 14 C s 354 3.271952 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582799D+01
MO Center= 1.7D+00, -5.7D-01, 7.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.207505 15 C s 300 -4.369809 14 C s
358 -4.369242 16 C s 321 -3.603052 15 C s
325 3.397679 15 C s 333 -3.402466 15 C s
343 -2.979870 15 C dxx 346 -2.900965 15 C dyy
348 -2.889588 15 C dzz 125 -2.384544 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592273D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.702698 14 C s 358 -7.701901 16 C s
125 3.463157 6 C s 154 -3.465399 7 C s
222 -2.947589 10 C s 261 2.947157 12 C s
296 2.763973 14 C s 354 -2.763960 16 C s
292 -2.723055 14 C s 350 2.722933 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603138D+01
MO Center= -7.4D-01, -2.4D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.898469 2 C s 125 5.868186 6 C s
154 5.865153 7 C s 47 -5.170842 2 C s
86 -3.655879 4 C s 183 -3.655948 8 C s
22 -3.060392 1 Cl s 43 -2.977791 2 C s
121 2.698731 6 C s 150 2.697483 7 C s
Vector 466 Occ=0.000000D+00 E= 3.613324D+01
MO Center= 2.8D-01, -4.5D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.527018 6 C s 154 -5.531461 7 C s
222 -5.240079 10 C s 261 5.236634 12 C s
300 -5.045074 14 C s 358 5.046839 16 C s
121 2.756404 6 C s 150 -2.758059 7 C s
86 2.533886 4 C s 183 -2.532812 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625428D+01
MO Center= -4.7D-01, 5.8D-02, -8.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.786511 2 C s 47 8.471450 2 C s
125 5.435313 6 C s 154 5.431687 7 C s
43 4.230535 2 C s 86 -3.603079 4 C s
183 -3.603500 8 C s 39 -3.358263 2 C s
226 2.964083 10 C s 265 2.964275 12 C s
Vector 468 Occ=0.000000D+00 E= 3.643983D+01
MO Center= 4.7D-01, 2.3D-02, -5.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.036097 6 C s 154 -6.037591 7 C s
222 6.053735 10 C s 261 -6.051302 12 C s
86 -3.800367 4 C s 183 3.800697 8 C s
218 3.044696 10 C s 257 -3.042942 12 C s
214 -2.592860 10 C s 253 2.591552 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652264D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.635331 10 C s 261 6.640732 12 C s
226 -4.005780 10 C s 265 -4.007203 12 C s
218 3.553794 10 C s 257 3.555008 12 C s
329 3.318922 15 C s 214 -2.837855 10 C s
253 -2.839240 12 C s 333 2.557676 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661879D+01
MO Center= 1.3D-01, 1.5D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.521979 4 C s 183 -5.521862 8 C s
47 5.052254 2 C s 51 3.068684 2 C s
82 -2.999284 4 C s 179 -2.997860 8 C s
78 2.491211 4 C s 175 2.490395 8 C s
222 2.297848 10 C s 261 2.299621 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684629D+01
MO Center= 3.6D-02, 1.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.234368 4 C s 179 -4.235822 8 C s
222 3.274759 10 C s 261 -3.275475 12 C s
189 -2.855486 8 C py 86 2.816102 4 C s
183 -2.818886 8 C s 78 -2.781795 4 C s
93 -2.781400 4 C pz 175 2.783038 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979464 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408398 1 Cl s
51 -1.136023 2 C s 5 1.055944 1 Cl s
4 0.764942 1 Cl s 26 -0.635625 1 Cl dxx
29 -0.635132 1 Cl dyy 31 -0.635035 1 Cl dzz
center of mass
--------------
x = -0.16487070 y = 0.04170646 z = -0.05450134
moments of inertia (a.u.)
------------------
990.114361102038 319.935253943805 -432.975827826484
319.935253943805 2559.765494612598 41.187339218198
-432.975827826484 41.187339218198 2518.444257007347
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.973254 0.384037 0.384037 0.205180
1 0 1 0 -0.057293 0.265110 0.265110 -0.587513
1 0 0 1 0.106889 -0.291010 -0.291010 0.688909
2 2 0 0 -59.947136 -581.972674 -581.972674 1103.998211
2 1 1 0 1.393327 82.878330 82.878330 -164.363334
2 1 0 1 -1.785145 -112.234213 -112.234213 222.683282
2 0 2 0 -55.305848 -173.220987 -173.220987 291.136126
2 0 1 1 0.003399 10.169978 10.169978 -20.336557
2 0 0 2 -55.434860 -183.796756 -183.796756 312.158651
Line search:
step= 1.00 grad=-1.4D-05 hess= 2.5D-06 energy= -849.813717 mode=downhill
new step= 2.76 predicted energy= -849.813724
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80619050 0.61489142 -0.82104409
2 C 6.0000 -1.00809289 0.67632066 -0.81437406
3 H 1.0000 -0.74415480 1.37764767 -1.60295595
4 C 6.0000 -0.31925399 -0.68266677 -0.94980894
5 H 1.0000 -0.57071714 -1.24554257 -1.84776413
6 C 6.0000 -0.71406400 -1.37345821 0.35985293
7 C 6.0000 -0.75766353 -0.20834436 1.38140158
8 C 6.0000 -0.38280333 1.01600120 0.53962369
9 H 1.0000 -0.69096651 1.96794334 0.97000562
10 C 6.0000 1.10159283 0.97581319 0.12306761
11 H 1.0000 1.34097508 1.92470896 -0.36133538
12 C 6.0000 1.14568451 -0.20205435 -0.90948227
13 H 1.0000 1.40704625 0.16461313 -1.90427776
14 C 6.0000 2.22585483 -1.17070650 -0.41047276
15 C 6.0000 2.44386371 -0.84687329 1.07049328
16 C 6.0000 2.15772598 0.65309049 1.18822444
17 H 1.0000 -0.01068152 -2.15893537 0.63360820
18 H 1.0000 -1.69397025 -1.84001837 0.25969509
19 H 1.0000 -0.07830104 -0.34787753 2.22144626
20 H 1.0000 -1.75935662 -0.08996247 1.79433483
21 H 1.0000 3.14954007 -0.98334576 -0.96372551
22 H 1.0000 1.96742858 -2.21789544 -0.58098634
23 H 1.0000 3.45102489 -1.10226367 1.40478067
24 H 1.0000 1.75385740 -1.41817847 1.69286345
25 H 1.0000 3.06738041 1.21573371 0.96385578
26 H 1.0000 1.84927831 0.94730762 2.19359138
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 768.0545954010
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1704708625 -0.6239472127 0.7304539738
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09824E-06
Largest S eigenvalue : 8.27542E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.96D-06 8.28D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 15725.0
Time prior to 1st pass: 15725.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8136806237 -1.62D+03 6.92D-05 2.43D-04 15891.5
d= 0,ls=0.0,diis 2 -849.8137222074 -4.16D-05 7.14D-06 2.44D-06 16058.0
d= 0,ls=0.0,diis 3 -849.8137226911 -4.84D-07 2.91D-06 9.67D-07 16224.6
Total DFT energy = -849.813722691090
One electron energy = -2686.635647746810
Coulomb energy = 1156.476066220179
Exchange-Corr. energy = -87.708736565480
Nuclear repulsion energy = 768.054595401022
Numeric. integr. density = 91.999909114808
Total iterative time = 499.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028074D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454929 2 C s
51 -0.051640 2 C s 47 0.048988 2 C s
43 0.029116 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.4D-01, -6.8D-02, -4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.451242 4 C s 78 0.362990 4 C s
174 -0.339886 8 C s 175 -0.273396 8 C s
261 0.049169 12 C s 222 -0.041723 10 C s
125 0.040613 6 C s 82 0.040186 4 C s
154 -0.038313 7 C s 86 -0.037312 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023317D+01
MO Center= -3.6D-01, 4.0D-01, 2.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.451217 8 C s 175 0.363026 8 C s
77 0.339855 4 C s 78 0.273445 4 C s
179 0.037938 8 C s 222 0.032854 10 C s
51 -0.030755 2 C s 82 0.027928 4 C s
Vector 5 Occ=2.000000D+00 E=-1.022987D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.401951 10 C s 252 0.396882 12 C s
214 0.323366 10 C s 253 0.319288 12 C s
218 0.026607 10 C s 257 0.026266 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022966D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.401988 12 C s 213 0.396917 10 C s
253 -0.323420 12 C s 214 0.319341 10 C s
86 -0.053266 4 C s 183 0.053126 8 C s
257 -0.027437 12 C s 218 0.027101 10 C s
Vector 7 Occ=2.000000D+00 E=-1.022015D+01
MO Center= 2.2D+00, -4.0D-02, 6.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.443908 16 C s 350 0.357386 16 C s
291 0.342639 14 C s 292 0.275883 14 C s
320 0.070069 15 C s 321 0.056440 15 C s
358 0.042045 16 C s 300 0.031360 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022014D+01
MO Center= 2.2D+00, -4.9D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.446626 14 C s 292 0.359469 14 C s
349 -0.346166 16 C s 350 -0.278586 16 C s
300 0.046499 14 C s 358 -0.037118 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021874D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560750 15 C s 321 0.451376 15 C s
329 0.057523 15 C s 291 -0.050047 14 C s
349 -0.049958 16 C s 292 -0.040278 14 C s
350 -0.040206 16 C s 51 -0.029035 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021767D+01
MO Center= -7.4D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399652 6 C s 145 0.399609 7 C s
117 0.321612 6 C s 146 0.321578 7 C s
125 0.046503 6 C s 154 0.046503 7 C s
86 -0.026988 4 C s 183 -0.026985 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021745D+01
MO Center= -7.4D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399643 6 C s 145 -0.399686 7 C s
117 0.321593 6 C s 146 -0.321628 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518474D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028707 1 Cl s 51 -0.025292 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254834D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230380 1 Cl px 10 0.330361 1 Cl px
13 0.054226 1 Cl px 8 0.033107 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245863D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925534 1 Cl py 9 0.811652 1 Cl pz
11 0.248444 1 Cl py 12 0.217874 1 Cl pz
14 0.039943 1 Cl py 15 0.035028 1 Cl pz
7 -0.034632 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245791D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926064 1 Cl pz 8 -0.811715 1 Cl py
12 0.248585 1 Cl pz 11 -0.217890 1 Cl py
15 0.039965 1 Cl pz 14 -0.035030 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333038D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234082 2 C s 5 0.197042 1 Cl s
82 0.182306 4 C s 179 0.182318 8 C s
218 0.146958 10 C s 257 0.146954 12 C s
121 0.114022 6 C s 150 0.114030 7 C s
4 -0.110224 1 Cl s 22 0.083789 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624665D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.428858 1 Cl s 4 -0.238834 1 Cl s
43 0.161166 2 C s 325 -0.160194 15 C s
6 0.157559 1 Cl s 296 -0.156095 14 C s
354 -0.156097 16 C s 22 0.141340 1 Cl s
218 -0.132992 10 C s 257 -0.132996 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208488D-01
MO Center= -3.5D-01, -3.1D-02, 2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436562 1 Cl s 4 -0.241076 1 Cl s
325 0.169291 15 C s 6 0.159161 1 Cl s
296 0.148087 14 C s 354 0.148095 16 C s
121 -0.142303 6 C s 150 -0.142315 7 C s
3 -0.131353 1 Cl s 22 0.115229 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.738962D-01
MO Center= 5.7D-01, 2.8D-02, -7.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200873 4 C s 179 -0.200871 8 C s
218 -0.173387 10 C s 257 0.173369 12 C s
296 0.162548 14 C s 354 -0.162529 16 C s
121 0.113919 6 C s 150 -0.113868 7 C s
86 0.101108 4 C s 183 -0.101113 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621276D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231054 6 C s 150 0.231095 7 C s
325 0.165307 15 C s 218 -0.152482 10 C s
257 -0.152505 12 C s 43 -0.111552 2 C s
117 -0.085676 6 C s 146 -0.085692 7 C s
5 0.082894 1 Cl s 296 0.070181 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073643D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246713 14 C s 354 -0.246723 16 C s
82 -0.150023 4 C s 179 0.149999 8 C s
86 -0.139705 4 C s 183 0.139695 8 C s
121 -0.138533 6 C s 150 0.138526 7 C s
292 -0.089390 14 C s 350 0.089392 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915350D-01
MO Center= 3.3D-01, 4.0D-02, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270643 2 C s 5 0.255868 1 Cl s
51 0.247458 2 C s 325 -0.230925 15 C s
218 0.165649 10 C s 257 0.165635 12 C s
226 -0.144045 10 C s 265 -0.144036 12 C s
4 -0.140679 1 Cl s 6 0.111791 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118556D-01
MO Center= 7.8D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225616 6 C s 150 -0.225597 7 C s
218 0.158826 10 C s 257 -0.158835 12 C s
296 0.100274 14 C s 354 -0.100264 16 C s
125 0.086060 6 C s 154 -0.086040 7 C s
117 -0.078591 6 C s 146 0.078583 7 C s
Vector 24 Occ=2.000000D+00 E=-5.926261D-01
MO Center= 1.4D+00, -2.2D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238223 15 C s 296 -0.195168 14 C s
354 -0.195182 16 C s 43 -0.175002 2 C s
5 0.142769 1 Cl s 51 0.110800 2 C s
449 0.097116 24 H s 6 0.087205 1 Cl s
16 -0.086444 1 Cl px 4 -0.081075 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748276D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216405 2 C s 82 -0.188622 4 C s
179 -0.188652 8 C s 5 -0.113951 1 Cl s
68 0.102115 3 H s 86 -0.098926 4 C s
183 -0.098870 8 C s 333 -0.098778 15 C s
124 0.085852 6 C pz 67 0.083732 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375494D-01
MO Center= 2.5D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121445 8 C py 107 -0.115950 5 H s
204 -0.115745 9 H s 85 0.113113 4 C pz
220 -0.100003 10 C py 260 0.100255 12 C pz
153 -0.092609 7 C pz 123 0.091687 6 C py
46 0.086562 2 C pz 68 -0.086633 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334341D-01
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182908 10 C s 257 -0.182956 12 C s
86 0.143262 4 C s 183 -0.143167 8 C s
222 0.138830 10 C s 261 -0.138842 12 C s
82 0.113806 4 C s 179 -0.113933 8 C s
121 -0.105522 6 C s 150 0.105457 7 C s
Vector 28 Occ=2.000000D+00 E=-5.172865D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.138008 2 C s 326 -0.099677 15 C px
68 0.094863 3 H s 122 0.093336 6 C px
151 0.093098 7 C px 226 -0.084678 10 C s
265 -0.084673 12 C s 439 -0.082366 23 H s
333 0.079832 15 C s 355 -0.076860 16 C px
Vector 29 Occ=2.000000D+00 E=-4.926458D-01
MO Center= 9.2D-01, -6.9D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130272 1 Cl px 22 0.119702 1 Cl s
52 0.116248 2 C px 129 0.113588 6 C s
158 0.113517 7 C s 298 0.103608 14 C py
6 -0.098669 1 Cl s 357 -0.097463 16 C pz
44 -0.091625 2 C px 5 -0.086458 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.569402D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134849 24 H s 51 -0.130144 2 C s
16 0.127924 1 Cl px 326 -0.104406 15 C px
22 0.099014 1 Cl s 328 0.098825 15 C pz
355 -0.092618 16 C px 448 0.091709 24 H s
327 -0.090517 15 C py 297 -0.088226 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476832D-01
MO Center= 1.0D+00, -6.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116735 10 C s 261 -0.116750 12 C s
419 0.109827 21 H s 459 -0.109804 25 H s
86 0.098687 4 C s 183 -0.098663 8 C s
297 0.098871 14 C px 355 -0.099049 16 C px
180 0.093097 8 C px 83 -0.092547 4 C px
Vector 32 Occ=2.000000D+00 E=-4.346626D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.212471 1 Cl px 51 -0.154420 2 C s
151 0.147143 7 C px 122 0.146098 6 C px
44 -0.138110 2 C px 7 -0.135781 1 Cl px
22 0.135285 1 Cl s 6 -0.111770 1 Cl s
155 0.108988 7 C px 389 -0.108649 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949123D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.184879 1 Cl px 326 0.164591 15 C px
52 0.145694 2 C px 439 0.141932 23 H s
22 0.140459 1 Cl s 330 0.129053 15 C px
7 -0.118196 1 Cl px 322 0.112935 15 C px
44 -0.108775 2 C px 438 0.102706 23 H s
Vector 34 Occ=2.000000D+00 E=-3.879816D-01
MO Center= 5.1D-01, -9.7D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.131376 10 C s 261 -0.131437 12 C s
182 0.123052 8 C pz 125 -0.121017 6 C s
154 0.120797 7 C s 86 0.119968 4 C s
183 -0.120226 8 C s 84 0.115214 4 C py
357 -0.106283 16 C pz 82 -0.097710 4 C s
Vector 35 Occ=2.000000D+00 E=-3.870933D-01
MO Center= -7.4D-01, -4.7D-02, 2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174975 7 C pz 123 0.173569 6 C py
16 -0.150032 1 Cl px 127 0.136175 6 C py
157 -0.136062 7 C pz 50 -0.128312 2 C pz
46 -0.121884 2 C pz 149 -0.115570 7 C pz
49 0.114671 2 C py 119 0.114646 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784549D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280989 4 C s 183 -0.281066 8 C s
185 0.200290 8 C py 89 0.185553 4 C pz
181 0.160153 8 C py 85 0.146350 4 C pz
222 0.134049 10 C s 261 -0.134099 12 C s
304 -0.133931 14 C s 362 0.133971 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683943D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156094 16 C px 297 0.154543 14 C px
86 0.123589 4 C s 183 -0.123520 8 C s
222 0.115874 10 C s 261 -0.115897 12 C s
125 -0.105352 6 C s 154 0.105352 7 C s
122 0.104736 6 C px 151 -0.104777 7 C px
Vector 38 Occ=2.000000D+00 E=-3.602519D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199402 7 C py 124 0.187494 6 C pz
16 0.131194 1 Cl px 148 -0.128469 7 C py
120 0.120417 6 C pz 156 -0.119057 7 C py
128 0.109651 6 C pz 123 0.099041 6 C py
85 -0.096767 4 C pz 181 0.093201 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535791D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186445 16 C py 327 -0.176847 15 C py
299 0.173112 14 C pz 328 -0.154937 15 C pz
360 0.128012 16 C py 352 0.122232 16 C py
86 -0.119054 4 C s 183 0.119065 8 C s
303 0.115504 14 C pz 298 0.114853 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433986D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147062 10 C pz 259 -0.140817 12 C py
299 -0.131165 14 C pz 328 0.123390 15 C pz
356 0.115465 16 C py 357 -0.112705 16 C pz
225 0.111054 10 C pz 327 -0.106388 15 C py
263 -0.105562 12 C py 332 0.096448 15 C pz
Vector 41 Occ=2.000000D+00 E=-3.401182D-01
MO Center= -3.9D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174829 1 Cl py 18 0.153146 1 Cl pz
86 0.135581 4 C s 183 -0.135614 8 C s
379 -0.136005 17 H s 399 0.135955 19 H s
20 0.107551 1 Cl py 122 -0.107237 6 C px
151 0.107050 7 C px 8 -0.106328 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.290103D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154055 24 H s 51 0.152880 2 C s
419 -0.130643 21 H s 459 -0.130635 25 H s
326 0.123624 15 C px 16 -0.110970 1 Cl px
297 -0.110611 14 C px 355 -0.108787 16 C px
439 0.108677 23 H s 18 0.103363 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197158D-01
MO Center= 6.3D-01, -2.7D-02, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141829 10 C py 260 -0.129318 12 C pz
259 -0.128595 12 C py 224 0.113377 10 C py
107 -0.111156 5 H s 204 -0.111206 9 H s
221 0.107764 10 C pz 180 0.105061 8 C px
264 -0.104843 12 C pz 83 0.101674 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055458D-01
MO Center= 4.8D-02, 6.2D-02, -6.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137782 11 H s 282 -0.137844 13 H s
17 0.113627 1 Cl py 182 0.108487 8 C pz
84 0.101926 4 C py 18 0.099961 1 Cl pz
389 0.099423 18 H s 409 -0.099443 20 H s
122 -0.093138 6 C px 151 0.092897 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011329D-01
MO Center= -2.2D+00, 5.5D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381219 1 Cl pz 17 -0.333760 1 Cl py
22 0.312374 1 Cl s 47 0.276779 2 C s
52 0.273042 2 C px 21 0.265352 1 Cl pz
9 -0.232406 1 Cl pz 20 -0.232401 1 Cl py
8 0.203394 1 Cl py 15 0.173545 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900301D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.326179 1 Cl py 18 0.286055 1 Cl pz
20 0.227684 1 Cl py 21 0.199677 1 Cl pz
8 -0.196061 1 Cl py 9 -0.171943 1 Cl pz
14 0.145998 1 Cl py 83 -0.132574 4 C px
180 0.129479 8 C px 15 0.128039 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.290509D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.785301 15 C s 129 1.715754 6 C s
158 1.716026 7 C s 245 -1.161208 11 H s
284 -1.161231 13 H s 304 1.003039 14 C s
362 1.003378 16 C s 70 -0.913861 3 H s
109 -0.826191 5 H s 206 -0.826042 9 H s
Vector 48 Occ=0.000000D+00 E= 9.759087D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.216815 6 C s 158 3.216491 7 C s
333 3.010457 15 C s 226 -2.345206 10 C s
265 -2.344918 12 C s 70 1.505187 3 H s
441 -1.394569 23 H s 51 -1.326031 2 C s
90 -1.256378 4 C s 187 -1.256445 8 C s
Vector 49 Occ=0.000000D+00 E= 1.348885D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273217 23 H s 109 -1.475626 5 H s
206 -1.476436 9 H s 391 -1.481771 18 H s
411 -1.482133 20 H s 334 -1.461179 15 C px
70 -1.354619 3 H s 421 1.277195 21 H s
461 1.277027 25 H s 22 1.224343 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.481941D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.519226 14 C s 362 -2.519140 16 C s
189 -2.367786 8 C py 109 -2.299431 5 H s
206 2.298742 9 H s 93 -2.232213 4 C pz
431 -1.936933 22 H s 471 1.936579 26 H s
227 -1.709893 10 C px 266 1.645269 12 C px
Vector 51 Occ=0.000000D+00 E= 2.568191D-02
MO Center= -1.7D+00, -5.3D-02, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.336209 1 Cl s 51 -3.717095 2 C s
52 2.775148 2 C px 333 -2.285918 15 C s
391 -1.766081 18 H s 411 -1.765968 20 H s
23 1.599789 1 Cl px 90 -1.447127 4 C s
187 -1.447316 8 C s 421 -1.198338 21 H s
Vector 52 Occ=0.000000D+00 E= 3.229208D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.725568 3 H s 109 -2.249420 5 H s
206 -2.246547 9 H s 54 2.207936 2 C pz
451 2.052777 24 H s 189 2.010360 8 C py
53 -1.981188 2 C py 93 -1.940511 4 C pz
51 1.824151 2 C s 22 -1.813167 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.301288D-02
MO Center= 7.2D-01, 9.7D-02, -8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.215689 11 H s 284 -3.215546 13 H s
268 -2.562509 12 C pz 228 -2.425112 10 C py
391 1.948992 18 H s 411 -1.949682 20 H s
109 -1.915559 5 H s 206 1.919099 9 H s
92 -1.869867 4 C py 431 1.772618 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776563D-02
MO Center= 9.3D-01, -2.6D-02, 6.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.918893 1 Cl s 52 5.313870 2 C px
441 -4.249636 23 H s 334 3.982839 15 C px
333 -3.037311 15 C s 70 -2.843465 3 H s
268 2.585165 12 C pz 245 2.569244 11 H s
284 2.570471 13 H s 109 -2.517981 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877422D-02
MO Center= 7.9D-01, -6.7D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.307913 5 H s 206 -3.309089 9 H s
421 -2.839939 21 H s 461 2.839339 25 H s
189 2.678286 8 C py 304 2.677486 14 C s
362 -2.676927 16 C s 391 2.578000 18 H s
411 -2.578334 20 H s 93 2.552549 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.241688D-02
MO Center= -7.6D-01, -2.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.335866 1 Cl s 52 3.660982 2 C px
441 2.002458 23 H s 391 1.858414 18 H s
411 1.856754 20 H s 23 1.511276 1 Cl px
431 -1.439323 22 H s 471 -1.439865 26 H s
245 -1.194412 11 H s 284 -1.195540 13 H s
Vector 57 Occ=0.000000D+00 E= 6.437985D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.511200 23 H s 70 4.364311 3 H s
421 4.337077 21 H s 461 4.339601 25 H s
245 -4.199567 11 H s 284 -4.197443 13 H s
334 3.457123 15 C px 51 -3.424957 2 C s
305 -2.895982 14 C px 363 -2.885704 16 C px
Vector 58 Occ=0.000000D+00 E= 6.657867D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.485794 18 H s 411 -5.485289 20 H s
159 -3.614373 7 C px 130 3.575302 6 C px
431 -3.523960 22 H s 471 3.524594 26 H s
421 3.279466 21 H s 461 -3.278314 25 H s
109 -3.173332 5 H s 206 3.170879 9 H s
Vector 59 Occ=0.000000D+00 E= 6.987186D-02
MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.531496 24 H s 333 -4.736470 15 C s
70 -4.473472 3 H s 52 4.364395 2 C px
431 -4.266976 22 H s 471 -4.266637 26 H s
109 3.941850 5 H s 206 3.941773 9 H s
22 3.846286 1 Cl s 334 3.660975 15 C px
Vector 60 Occ=0.000000D+00 E= 7.149694D-02
MO Center= 8.3D-01, -1.8D-02, 5.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.485492 11 H s 284 -7.486574 13 H s
268 -6.832582 12 C pz 228 -6.554408 10 C py
381 -6.104928 17 H s 401 6.105091 19 H s
189 5.257854 8 C py 93 5.171649 4 C pz
109 4.457843 5 H s 206 -4.460589 9 H s
Vector 61 Occ=0.000000D+00 E= 8.152026D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.510220 2 C s 451 -6.351775 24 H s
129 -6.104367 6 C s 158 -6.103910 7 C s
333 5.417395 15 C s 441 4.454667 23 H s
334 -4.116203 15 C px 381 3.899162 17 H s
401 3.897455 19 H s 226 -3.233568 10 C s
Vector 62 Occ=0.000000D+00 E= 9.051722D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.806698 2 C s 226 -10.734301 10 C s
265 -10.735851 12 C s 333 8.732703 15 C s
451 -3.979209 24 H s 91 3.464158 4 C px
188 3.396987 8 C px 441 3.203349 23 H s
227 2.521937 10 C px 334 -2.525067 15 C px
Vector 63 Occ=0.000000D+00 E= 9.301960D-02
MO Center= 8.1D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 4.991802 17 H s 401 -4.987978 19 H s
431 -3.160532 22 H s 471 3.162212 26 H s
130 -2.956969 6 C px 159 2.919808 7 C px
391 -2.476674 18 H s 411 2.477423 20 H s
188 -2.440213 8 C px 91 2.394168 4 C px
Vector 64 Occ=0.000000D+00 E= 9.479733D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.627629 2 C s 129 -7.428337 6 C s
158 -7.428289 7 C s 70 5.225460 3 H s
54 5.141515 2 C pz 22 -4.841432 1 Cl s
53 -4.603241 2 C py 226 -3.466510 10 C s
265 -3.465254 12 C s 90 3.321298 4 C s
Vector 65 Occ=0.000000D+00 E= 1.040786D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.966705 18 H s 411 -8.967519 20 H s
381 -8.456567 17 H s 401 8.464012 19 H s
159 -8.093763 7 C px 130 8.033945 6 C px
431 7.422423 22 H s 471 -7.415499 26 H s
421 -6.754456 21 H s 461 6.752682 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046550D-01
MO Center= 1.2D-01, -8.3D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.369979 10 C s 265 -15.370617 12 C s
51 14.973314 2 C s 333 13.865742 15 C s
91 6.036532 4 C px 188 5.896871 8 C px
451 5.523975 24 H s 381 -5.387309 17 H s
401 -5.374892 19 H s 129 5.082695 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088983D-01
MO Center= -9.5D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.094018 15 C s 22 -9.490650 1 Cl s
51 8.541106 2 C s 52 -6.523707 2 C px
441 5.440845 23 H s 381 4.915160 17 H s
401 4.918945 19 H s 334 -4.486383 15 C px
129 -4.419554 6 C s 158 -4.416870 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163223D-01
MO Center= 1.3D-01, 7.4D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.657503 4 C py 190 6.160588 8 C pz
304 6.072147 14 C s 362 -6.088277 16 C s
228 5.693504 10 C py 268 5.637288 12 C pz
109 5.357916 5 H s 206 -5.339983 9 H s
245 -5.271648 11 H s 284 5.239836 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167014D-01
MO Center= 8.5D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.565964 15 C s 51 -4.946257 2 C s
226 -4.571731 10 C s 265 -4.549987 12 C s
187 -4.367547 8 C s 90 -4.330387 4 C s
284 4.161588 13 H s 245 4.114608 11 H s
266 -3.580912 12 C px 93 -3.499419 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.182967D-01
MO Center= -1.5D-01, -5.0D-01, 5.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.822927 2 C s 226 -7.374935 10 C s
265 -7.371314 12 C s 333 5.899717 15 C s
441 -4.909187 23 H s 391 4.791403 18 H s
411 4.797727 20 H s 22 -4.671129 1 Cl s
109 4.225118 5 H s 206 4.215473 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254960D-01
MO Center= 1.3D+00, -1.7D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -4.267952 15 C py 227 3.983913 10 C px
266 -3.837683 12 C px 336 -3.742954 15 C pz
307 -3.641573 14 C pz 364 -3.585492 16 C py
91 -3.229649 4 C px 188 3.118714 8 C px
189 3.026556 8 C py 93 2.943754 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.257755D-01
MO Center= -1.7D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.044695 4 C pz 189 6.974005 8 C py
304 -6.753665 14 C s 362 6.752842 16 C s
267 -6.675525 12 C py 229 -6.096595 10 C pz
90 -4.766384 4 C s 187 4.766116 8 C s
381 4.564272 17 H s 401 -4.564857 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266286D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.665713 24 H s 22 7.092050 1 Cl s
52 6.936770 2 C px 226 -4.929755 10 C s
265 -4.929242 12 C s 334 4.872522 15 C px
70 4.540860 3 H s 129 4.041673 6 C s
158 4.038244 7 C s 441 -4.027679 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297642D-01
MO Center= 1.1D+00, 5.0D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.640840 2 C s 129 -10.033975 6 C s
158 -10.032021 7 C s 93 6.592392 4 C pz
189 -6.192766 8 C py 268 -5.528919 12 C pz
228 5.372931 10 C py 245 -4.516585 11 H s
284 -4.505396 13 H s 381 -4.038074 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321271D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.201898 10 C pz 245 6.987378 11 H s
284 -6.991848 13 H s 267 6.728812 12 C py
268 -4.106964 12 C pz 228 -3.191283 10 C py
381 3.156532 17 H s 401 -3.161662 19 H s
307 -3.065506 14 C pz 364 -2.940762 16 C py
Vector 76 Occ=0.000000D+00 E= 1.390148D-01
MO Center= 3.2D-01, -3.4D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.578163 17 H s 401 -4.574140 19 H s
333 4.414374 15 C s 129 -3.729251 6 C s
158 -3.724908 7 C s 70 3.190119 3 H s
190 3.202228 8 C pz 92 -3.155300 4 C py
161 2.873670 7 C pz 188 -2.860354 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413373D-01
MO Center= 8.5D-01, -3.5D-01, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.604575 6 C s 158 8.602521 7 C s
51 -7.715141 2 C s 22 7.020081 1 Cl s
52 6.392963 2 C px 333 -5.848363 15 C s
451 -5.738418 24 H s 266 5.207196 12 C px
227 5.112258 10 C px 70 -3.916072 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427287D-01
MO Center= -4.7D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.335284 8 C py 93 6.177288 4 C pz
109 5.099294 5 H s 206 -5.089289 9 H s
90 -3.789955 4 C s 187 3.768768 8 C s
53 -3.711695 2 C py 188 -3.710112 8 C px
91 3.371697 4 C px 54 -3.266778 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438014D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.662518 15 C s 226 -6.272162 10 C s
265 -6.266221 12 C s 334 -5.564487 15 C px
90 -5.163733 4 C s 187 -5.173692 8 C s
451 -5.077319 24 H s 441 4.909799 23 H s
129 4.178086 6 C s 158 4.174551 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492376D-01
MO Center= 9.4D-01, 3.7D-02, -1.7D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.039204 8 C py 93 7.000525 4 C pz
229 6.312262 10 C pz 267 5.867130 12 C py
109 5.043016 5 H s 206 -5.043945 9 H s
306 4.716235 14 C py 365 4.676106 16 C pz
159 -4.452147 7 C px 130 4.403169 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527399D-01
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.387519 15 C px 51 8.249896 2 C s
441 8.149179 23 H s 70 7.187446 3 H s
22 -6.802217 1 Cl s 54 5.723337 2 C pz
52 -5.537211 2 C px 53 -5.224828 2 C py
268 -4.027413 12 C pz 228 3.962140 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569529D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.561122 1 Cl s 52 9.583445 2 C px
333 -6.453270 15 C s 70 -6.020986 3 H s
268 5.646546 12 C pz 228 -5.401763 10 C py
92 -5.305140 4 C py 129 -5.297763 6 C s
158 -5.293501 7 C s 245 5.168013 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622354D-01
MO Center= 1.3D+00, -4.0D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.985129 14 C s 362 -12.985765 16 C s
90 8.214169 4 C s 187 -8.207423 8 C s
226 -7.218244 10 C s 265 7.208843 12 C s
129 6.891170 6 C s 158 -6.907136 7 C s
267 5.961134 12 C py 229 5.839059 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633633D-01
MO Center= -1.4D+00, -7.7D-02, 2.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.779494 2 C s 54 7.396016 2 C pz
53 -6.352776 2 C py 70 5.500689 3 H s
226 -5.107585 10 C s 265 -5.116586 12 C s
381 -4.433986 17 H s 401 -4.439842 19 H s
129 -4.271389 6 C s 158 -4.263323 7 C s
Vector 85 Occ=0.000000D+00 E= 1.693061D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.864449 15 C s 451 -8.875173 24 H s
22 -8.761997 1 Cl s 51 8.640900 2 C s
70 8.471960 3 H s 52 -7.593084 2 C px
431 6.763621 22 H s 471 6.750665 26 H s
54 6.170736 2 C pz 53 -5.689688 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695407D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.371962 21 H s 461 -8.366881 25 H s
268 -7.554364 12 C pz 228 -7.309119 10 C py
381 -7.301591 17 H s 401 7.269760 19 H s
245 6.770090 11 H s 284 -6.796644 13 H s
391 6.603083 18 H s 411 -6.587018 20 H s
Vector 87 Occ=0.000000D+00 E= 1.749682D-01
MO Center= -3.7D-01, -5.6D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.187585 6 C s 158 -7.185418 7 C s
304 6.604483 14 C s 362 -6.604739 16 C s
90 6.077313 4 C s 187 -6.080403 8 C s
189 5.865601 8 C py 381 -5.416913 17 H s
391 -5.437104 18 H s 401 5.419774 19 H s
Vector 88 Occ=0.000000D+00 E= 1.794408D-01
MO Center= 4.5D-02, 7.1D-02, -7.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.101311 10 C py 268 10.076938 12 C pz
245 -7.462655 11 H s 284 7.465957 13 H s
93 -5.834057 4 C pz 189 -5.860836 8 C py
307 -5.713254 14 C pz 364 -5.367779 16 C py
391 5.157718 18 H s 411 -5.157115 20 H s
Vector 89 Occ=0.000000D+00 E= 1.819093D-01
MO Center= 1.2D+00, 1.3D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.412054 16 C px 305 9.232512 14 C px
334 -8.402359 15 C px 333 -7.296844 15 C s
421 -6.156354 21 H s 461 -6.158454 25 H s
51 5.647514 2 C s 90 5.044554 4 C s
187 5.048216 8 C s 441 4.417253 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852165D-01
MO Center= 9.2D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.271943 24 H s 381 -9.317687 17 H s
401 -9.316608 19 H s 129 8.670611 6 C s
158 8.668228 7 C s 51 -7.259713 2 C s
131 -5.351602 6 C py 161 5.215564 7 C pz
22 5.055177 1 Cl s 190 -5.071038 8 C pz
Vector 91 Occ=0.000000D+00 E= 1.897451D-01
MO Center= 1.3D+00, -6.8D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.624195 2 C s 226 -10.857644 10 C s
265 -10.858972 12 C s 90 10.253115 4 C s
187 10.250386 8 C s 227 8.219386 10 C px
266 8.023502 12 C px 91 7.848055 4 C px
188 7.764962 8 C px 129 -6.925071 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938087D-01
MO Center= 1.9D-01, -9.4D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.881583 14 C s 362 -13.882756 16 C s
92 11.910855 4 C py 190 11.926941 8 C pz
53 8.954583 2 C py 90 8.381953 4 C s
187 -8.389450 8 C s 381 7.937413 17 H s
401 -7.942806 19 H s 54 7.846158 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.990282D-01
MO Center= 9.8D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.366742 14 C s 362 -16.362655 16 C s
268 13.272541 12 C pz 228 12.785453 10 C py
90 10.555173 4 C s 187 -10.547594 8 C s
245 -8.212918 11 H s 284 8.217014 13 H s
129 7.910314 6 C s 158 -7.926826 7 C s
Vector 94 Occ=0.000000D+00 E= 2.011700D-01
MO Center= 1.2D+00, -7.3D-01, 8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.888235 15 C s 451 -15.862140 24 H s
51 14.329551 2 C s 334 -12.685829 15 C px
129 -12.534529 6 C s 158 -12.533319 7 C s
226 -9.198061 10 C s 265 -9.196306 12 C s
441 8.402084 23 H s 266 -8.311337 12 C px
Vector 95 Occ=0.000000D+00 E= 2.037826D-01
MO Center= -2.7D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.351240 6 C px 159 -18.191233 7 C px
381 -15.732275 17 H s 401 15.786638 19 H s
91 -15.100022 4 C px 188 15.075843 8 C px
267 -14.225259 12 C py 229 -13.619498 10 C pz
391 10.608059 18 H s 411 -10.618605 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097333D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.426944 10 C px 266 -16.491766 12 C px
304 -16.182135 14 C s 362 16.169818 16 C s
307 -15.004542 14 C pz 335 -14.309937 15 C py
364 -13.899696 16 C py 336 -12.577829 15 C pz
365 9.267266 16 C pz 265 -8.927951 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108414D-01
MO Center= 5.1D-01, 3.0D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.157450 15 C s 52 -28.378228 2 C px
226 -27.488448 10 C s 265 -27.458097 12 C s
22 -23.547009 1 Cl s 129 19.081764 6 C s
158 19.070539 7 C s 91 14.289837 4 C px
188 14.080039 8 C px 267 14.119993 12 C py
Vector 98 Occ=0.000000D+00 E= 2.125219D-01
MO Center= 4.0D-01, -8.0D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.661878 2 C s 226 -23.998126 10 C s
265 -23.967590 12 C s 129 -19.089658 6 C s
158 -19.110738 7 C s 90 13.975669 4 C s
187 13.950018 8 C s 333 10.957544 15 C s
266 9.736789 12 C px 451 9.632711 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179332D-01
MO Center= -5.6D-01, -6.3D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.888807 7 C py 132 21.295076 6 C pz
190 -16.305506 8 C pz 92 -15.098340 4 C py
266 -13.204038 12 C px 227 12.963247 10 C px
90 12.748857 4 C s 187 -12.757365 8 C s
93 11.877019 4 C pz 229 11.583627 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267792D-01
MO Center= 7.1D-01, -9.8D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.358934 15 C s 226 -17.117342 10 C s
265 -17.113037 12 C s 90 -10.103081 4 C s
187 -10.108415 8 C s 93 -7.330853 4 C pz
189 7.351010 8 C py 129 7.299805 6 C s
158 7.296998 7 C s 307 -6.631778 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.340547D-01
MO Center= 4.0D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.740987 10 C s 265 13.745674 12 C s
129 -9.679069 6 C s 158 -9.687425 7 C s
333 -6.836441 15 C s 52 -6.522416 2 C px
90 5.920276 4 C s 187 5.908332 8 C s
190 5.805567 8 C pz 363 5.707226 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394714D-01
MO Center= -6.6D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.766058 8 C pz 92 16.895303 4 C py
229 -16.842840 10 C pz 267 -16.235627 12 C py
53 14.052323 2 C py 93 -12.624586 4 C pz
54 12.322973 2 C pz 160 -10.686804 7 C py
91 -9.942747 4 C px 189 -9.893889 8 C py
Vector 103 Occ=0.000000D+00 E= 2.436129D-01
MO Center= 5.8D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.999379 12 C py 229 30.078497 10 C pz
304 30.185615 14 C s 362 -30.187025 16 C s
90 24.820731 4 C s 187 -24.829752 8 C s
129 19.766304 6 C s 158 -19.715522 7 C s
228 19.148657 10 C py 268 14.762998 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.458971D-01
MO Center= 2.8D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.459318 6 C s 158 25.502270 7 C s
226 -24.503220 10 C s 265 -24.535478 12 C s
93 -10.627852 4 C pz 333 10.618122 15 C s
189 10.274416 8 C py 91 9.198720 4 C px
188 9.020508 8 C px 227 8.752637 10 C px
Vector 105 Occ=0.000000D+00 E= 2.545062D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.332779 2 C px 22 15.688463 1 Cl s
129 14.341825 6 C s 158 14.342850 7 C s
226 -11.050357 10 C s 265 -11.053896 12 C s
266 10.006857 12 C px 227 9.910162 10 C px
334 8.130996 15 C px 451 7.360940 24 H s
Vector 106 Occ=0.000000D+00 E= 2.712561D-01
MO Center= 1.9D-01, 5.6D-02, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.256284 2 C px 129 18.130698 6 C s
158 18.137551 7 C s 22 17.377818 1 Cl s
226 -17.169581 10 C s 265 -17.178671 12 C s
333 13.439777 15 C s 90 -11.810518 4 C s
187 -11.798815 8 C s 51 -9.636634 2 C s
Vector 107 Occ=0.000000D+00 E= 2.744515D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.882644 7 C py 132 10.220426 6 C pz
190 -8.502397 8 C pz 307 7.990562 14 C pz
92 -7.924083 4 C py 364 7.801296 16 C py
53 -6.468966 2 C py 335 6.315927 15 C py
226 -5.959264 10 C s 265 5.933262 12 C s
Vector 108 Occ=0.000000D+00 E= 2.777492D-01
MO Center= -9.0D-01, 3.4D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.311147 1 Cl s 52 40.169426 2 C px
333 -32.146146 15 C s 266 13.650620 12 C px
227 13.540883 10 C px 23 11.950669 1 Cl px
129 10.953440 6 C s 158 10.946428 7 C s
226 -8.641201 10 C s 229 8.660161 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859994D-01
MO Center= -2.9D-01, 2.9D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -10.922605 15 C s 51 10.504631 2 C s
90 9.952309 4 C s 187 9.955749 8 C s
22 -9.406116 1 Cl s 266 5.375907 12 C px
227 5.346295 10 C px 304 -4.175245 14 C s
362 -4.165899 16 C s 129 3.718330 6 C s
Vector 110 Occ=0.000000D+00 E= 2.985211D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.949212 2 C s 333 16.636018 15 C s
226 -13.414467 10 C s 265 -13.425229 12 C s
54 7.176790 2 C pz 381 -6.943243 17 H s
401 -6.945841 19 H s 53 -6.320089 2 C py
161 6.049562 7 C pz 129 -5.837793 6 C s
Vector 111 Occ=0.000000D+00 E= 2.993575D-01
MO Center= 8.2D-01, -4.8D-02, 9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.234571 12 C py 229 9.634281 10 C pz
189 -9.297325 8 C py 93 -9.098026 4 C pz
159 7.271987 7 C px 130 -7.110721 6 C px
91 6.124584 4 C px 305 -5.947401 14 C px
363 5.891198 16 C px 188 -5.755350 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032821D-01
MO Center= 1.6D+00, -2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.130704 12 C px 227 16.917659 10 C px
365 16.579031 16 C pz 306 15.702620 14 C py
90 12.337231 4 C s 187 -12.337743 8 C s
431 10.460560 22 H s 471 -10.460938 26 H s
129 9.474328 6 C s 158 -9.479583 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114422D-01
MO Center= 1.2D+00, -8.3D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.622863 2 C s 334 -10.647203 15 C px
329 -8.245658 15 C s 441 8.227540 23 H s
159 -7.382939 7 C px 129 -7.128617 6 C s
130 -7.146708 6 C px 158 -7.144285 7 C s
54 6.416736 2 C pz 131 -5.540243 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152176D-01
MO Center= 1.4D-01, -3.9D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.164210 12 C px 188 -6.074624 8 C px
227 -6.060577 10 C px 91 6.024870 4 C px
125 -5.976230 6 C s 154 5.950508 7 C s
335 5.492313 15 C py 307 5.211541 14 C pz
222 -5.170993 10 C s 261 5.161922 12 C s
Vector 115 Occ=0.000000D+00 E= 3.160593D-01
MO Center= 6.3D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.057801 2 C px 22 22.579308 1 Cl s
333 -14.424965 15 C s 51 -12.356235 2 C s
334 11.323709 15 C px 54 -8.716531 2 C pz
53 8.514647 2 C py 226 8.018099 10 C s
265 8.014307 12 C s 91 -7.500080 4 C px
Vector 116 Occ=0.000000D+00 E= 3.256292D-01
MO Center= 6.8D-01, -9.9D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.587924 8 C py 93 11.690338 4 C pz
267 -10.558323 12 C py 227 10.350301 10 C px
229 -10.029519 10 C pz 266 -9.932800 12 C px
109 6.264414 5 H s 206 -6.275805 9 H s
92 6.161110 4 C py 91 -4.996426 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276938D-01
MO Center= 4.1D-02, 3.4D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 17.995573 10 C s 265 17.994414 12 C s
129 -15.946731 6 C s 158 -15.933922 7 C s
52 -15.157952 2 C px 22 -12.932056 1 Cl s
266 -9.255974 12 C px 227 -9.191866 10 C px
86 6.707470 4 C s 183 6.696532 8 C s
Vector 118 Occ=0.000000D+00 E= 3.314606D-01
MO Center= 3.5D-01, -9.5D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.024654 2 C s 90 14.750288 4 C s
187 14.747708 8 C s 129 -13.959173 6 C s
158 -13.961557 7 C s 226 -13.411886 10 C s
265 -13.408342 12 C s 52 12.802586 2 C px
266 11.622745 12 C px 227 11.411673 10 C px
Vector 119 Occ=0.000000D+00 E= 3.345718D-01
MO Center= 4.0D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.667623 14 C s 362 -13.658029 16 C s
92 8.314966 4 C py 228 8.304709 10 C py
268 7.742873 12 C pz 109 7.675949 5 H s
206 -7.684400 9 H s 188 -7.621749 8 C px
190 7.256744 8 C pz 91 7.066729 4 C px
Vector 120 Occ=0.000000D+00 E= 3.440074D-01
MO Center= 6.3D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.066065 2 C s 129 -25.774663 6 C s
158 -25.769047 7 C s 22 -23.730682 1 Cl s
90 18.117132 4 C s 187 18.113700 8 C s
333 15.919056 15 C s 226 -15.792171 10 C s
265 -15.793879 12 C s 93 15.660019 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.483280D-01
MO Center= 7.8D-01, 6.3D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.808466 12 C pz 228 23.228162 10 C py
93 -15.557593 4 C pz 189 -14.492877 8 C py
245 -12.947571 11 H s 284 12.952132 13 H s
222 10.136710 10 C s 261 -10.137973 12 C s
190 9.472221 8 C pz 92 7.566092 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588339D-01
MO Center= 8.3D-01, 1.3D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.173886 2 C s 226 -27.836437 10 C s
265 -27.696549 12 C s 333 25.289562 15 C s
22 -13.804486 1 Cl s 54 9.070666 2 C pz
53 -8.141743 2 C py 70 5.413500 3 H s
90 5.342988 4 C s 187 5.275899 8 C s
Vector 123 Occ=0.000000D+00 E= 3.590396D-01
MO Center= 7.3D-01, 6.2D-03, 8.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.895651 12 C pz 229 -8.419138 10 C pz
228 7.872508 10 C py 267 -7.231138 12 C py
189 -6.943590 8 C py 93 -6.678779 4 C pz
284 6.699862 13 H s 245 -6.653515 11 H s
125 6.193792 6 C s 154 -6.177297 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707260D-01
MO Center= -8.7D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.727502 7 C px 130 21.428863 6 C px
391 13.312764 18 H s 411 -13.312427 20 H s
188 12.236143 8 C px 91 -12.118724 4 C px
304 -10.493973 14 C s 362 10.489531 16 C s
381 -10.300727 17 H s 401 10.295977 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802578D-01
MO Center= 1.1D+00, -1.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.724480 15 C s 129 -15.529363 6 C s
158 -15.528834 7 C s 334 -14.434513 15 C px
266 -12.082471 12 C px 227 -11.764126 10 C px
451 -11.715339 24 H s 304 9.891908 14 C s
362 9.889453 16 C s 92 -9.200637 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826462D-01
MO Center= 1.3D-01, 5.6D-02, -5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.638585 4 C pz 189 10.951222 8 C py
130 -10.757716 6 C px 159 10.517701 7 C px
53 -8.305299 2 C py 304 -7.887326 14 C s
362 7.880688 16 C s 228 -7.805003 10 C py
268 -7.605551 12 C pz 54 -7.281387 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.916874D-01
MO Center= 6.4D-01, -6.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.790504 2 C s 129 -20.716424 6 C s
158 -20.717796 7 C s 333 -16.284230 15 C s
90 11.083370 4 C s 187 11.076481 8 C s
266 8.332034 12 C px 227 8.161736 10 C px
304 -7.950967 14 C s 362 -7.948411 16 C s
Vector 128 Occ=0.000000D+00 E= 3.941960D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.204276 14 C s 362 -32.205782 16 C s
90 20.949133 4 C s 187 -20.934921 8 C s
129 17.760190 6 C s 158 -17.775452 7 C s
226 -16.000614 10 C s 265 15.978443 12 C s
364 9.683808 16 C py 307 9.330758 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.317099D-01
MO Center= -5.5D-01, 4.4D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.068861 10 C s 265 9.072922 12 C s
54 -6.703775 2 C pz 51 -6.644582 2 C s
53 5.815520 2 C py 70 -5.253851 3 H s
47 5.209606 2 C s 329 -4.450449 15 C s
333 -4.084271 15 C s 129 -3.814435 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335296D-01
MO Center= 3.3D-01, -3.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.071748 2 C px 22 13.661862 1 Cl s
333 -10.206552 15 C s 51 -8.752083 2 C s
125 -7.394860 6 C s 154 -7.394246 7 C s
268 6.734950 12 C pz 228 -6.073337 10 C py
334 -5.959040 15 C px 441 5.511459 23 H s
Vector 131 Occ=0.000000D+00 E= 4.396032D-01
MO Center= -8.2D-01, -7.8D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.692081 1 Cl s 52 14.569134 2 C px
333 -8.768241 15 C s 125 7.856724 6 C s
154 7.856695 7 C s 451 7.881531 24 H s
51 -6.934018 2 C s 334 6.088143 15 C px
381 -5.862188 17 H s 401 -5.861749 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453812D-01
MO Center= -4.8D-01, -1.0D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.832852 4 C s 183 -7.831815 8 C s
267 6.986878 12 C py 229 6.723925 10 C pz
90 5.987644 4 C s 187 -5.987019 8 C s
222 5.736410 10 C s 261 -5.738750 12 C s
129 5.212281 6 C s 158 -5.218508 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564238D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.433845 14 C s 362 -14.431886 16 C s
90 10.483890 4 C s 187 -10.481666 8 C s
265 9.020171 12 C s 129 8.915979 6 C s
158 -8.918019 7 C s 226 -8.954264 10 C s
92 5.920393 4 C py 190 5.749005 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577440D-01
MO Center= 9.5D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.887004 10 C s 265 19.859740 12 C s
51 -17.315876 2 C s 52 -10.004764 2 C px
333 -9.854218 15 C s 22 -8.548801 1 Cl s
54 -7.163180 2 C pz 227 -6.911514 10 C px
266 -6.912174 12 C px 329 -5.972968 15 C s
Vector 135 Occ=0.000000D+00 E= 4.681427D-01
MO Center= 1.2D-01, -9.1D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.601969 2 C s 129 -8.803021 6 C s
158 -8.808886 7 C s 333 5.852567 15 C s
329 5.675542 15 C s 47 4.392241 2 C s
226 -3.834635 10 C s 265 -3.828239 12 C s
190 3.558523 8 C pz 334 -3.430144 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779230D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.897953 1 Cl s 52 14.150133 2 C px
51 -9.585232 2 C s 333 -8.447649 15 C s
334 5.903348 15 C px 90 -5.779274 4 C s
129 5.758424 6 C s 158 5.759747 7 C s
187 -5.775468 8 C s 47 -5.620977 2 C s
Vector 137 Occ=0.000000D+00 E= 4.837664D-01
MO Center= -4.5D-02, 6.4D-02, -7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.179641 6 C s 158 10.177643 7 C s
226 -6.714663 10 C s 265 -6.712428 12 C s
329 6.159278 15 C s 333 5.165305 15 C s
86 4.533590 4 C s 183 4.530931 8 C s
268 -4.501780 12 C pz 51 -4.337061 2 C s
Vector 138 Occ=0.000000D+00 E= 4.995554D-01
MO Center= -1.1D+00, 9.5D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.561363 14 C s 362 -14.560306 16 C s
90 10.360258 4 C s 187 -10.355224 8 C s
129 8.642387 6 C s 158 -8.646405 7 C s
226 -6.937366 10 C s 265 6.926111 12 C s
267 6.083103 12 C py 229 5.622057 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.080446D-01
MO Center= 2.6D-02, 1.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.776453 14 C s 362 -11.778832 16 C s
90 6.122830 4 C s 187 -6.117428 8 C s
86 -6.070074 4 C s 183 6.086904 8 C s
129 5.290143 6 C s 158 -5.270938 7 C s
266 -4.639028 12 C px 227 4.380765 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111717D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.305372 2 C s 226 -15.000793 10 C s
265 -15.009900 12 C s 333 14.951789 15 C s
22 -9.094011 1 Cl s 47 -7.939278 2 C s
91 5.908610 4 C px 188 5.830538 8 C px
267 5.662057 12 C py 229 -5.564971 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.181831D-01
MO Center= 4.4D-01, 2.8D-02, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.751545 10 C s 265 14.772942 12 C s
333 -12.485258 15 C s 300 -9.025468 14 C s
358 -9.032836 16 C s 90 7.571766 4 C s
187 7.536906 8 C s 22 -5.543004 1 Cl s
158 -5.471538 7 C s 129 -5.442630 6 C s
Vector 142 Occ=0.000000D+00 E= 5.187252D-01
MO Center= 9.1D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.562295 4 C s 187 -9.582147 8 C s
129 8.178424 6 C s 158 -8.174927 7 C s
304 7.925633 14 C s 362 -7.926332 16 C s
222 6.546449 10 C s 261 -6.540548 12 C s
267 6.196882 12 C py 226 -5.814609 10 C s
Vector 143 Occ=0.000000D+00 E= 5.229476D-01
MO Center= 3.8D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.484827 1 Cl s 129 13.583068 6 C s
158 13.574032 7 C s 51 -10.926363 2 C s
226 -8.030614 10 C s 265 -8.025219 12 C s
52 7.199916 2 C px 93 -6.530295 4 C pz
189 6.536764 8 C py 90 -6.114539 4 C s
Vector 144 Occ=0.000000D+00 E= 5.322493D-01
MO Center= -4.1D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.812762 1 Cl s 51 -12.324789 2 C s
333 -11.219974 15 C s 52 10.717965 2 C px
129 9.002712 6 C s 158 9.001149 7 C s
300 6.182836 14 C s 358 6.180804 16 C s
329 -5.793783 15 C s 266 5.138394 12 C px
Vector 145 Occ=0.000000D+00 E= 5.444466D-01
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.627575 4 C s 183 -7.628109 8 C s
267 6.913412 12 C py 229 6.641735 10 C pz
431 -6.152178 22 H s 471 6.150494 26 H s
306 -5.554944 14 C py 365 -5.106294 16 C pz
381 5.061802 17 H s 401 -5.056872 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525401D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.212014 15 C s 129 7.794313 6 C s
158 7.799890 7 C s 226 -7.529560 10 C s
265 -7.532538 12 C s 451 -7.053663 24 H s
47 6.525861 2 C s 381 5.035195 17 H s
401 5.043612 19 H s 161 -4.757785 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.547864D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.186196 10 C s 261 -7.188730 12 C s
90 4.915484 4 C s 187 -4.922262 8 C s
363 -4.751734 16 C px 305 4.717662 14 C px
131 4.428858 6 C py 161 4.201132 7 C pz
381 4.197344 17 H s 401 -4.192296 19 H s
Vector 148 Occ=0.000000D+00 E= 5.613882D-01
MO Center= 5.4D-01, -2.5D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.009555 6 C s 154 -10.008882 7 C s
304 7.987388 14 C s 362 -7.989801 16 C s
229 7.736479 10 C pz 267 7.649508 12 C py
90 5.593076 4 C s 187 -5.589617 8 C s
226 -4.009229 10 C s 265 4.021683 12 C s
Vector 149 Occ=0.000000D+00 E= 5.666833D-01
MO Center= 5.4D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.449330 15 C s 226 -7.033820 10 C s
265 -7.034175 12 C s 329 6.387889 15 C s
129 4.786664 6 C s 158 4.787962 7 C s
90 -3.861019 4 C s 187 -3.860516 8 C s
52 -3.752801 2 C px 86 3.659947 4 C s
Vector 150 Occ=0.000000D+00 E= 5.813768D-01
MO Center= 1.5D-01, 9.2D-02, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.355496 2 C px 22 8.532830 1 Cl s
51 6.849306 2 C s 333 -5.559344 15 C s
329 -5.229673 15 C s 300 4.277710 14 C s
358 4.282464 16 C s 190 4.213955 8 C pz
92 -4.160908 4 C py 86 3.809453 4 C s
Vector 151 Occ=0.000000D+00 E= 5.832669D-01
MO Center= 9.1D-02, -4.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.311239 2 C s 226 -13.139253 10 C s
265 -13.139527 12 C s 22 -7.544899 1 Cl s
333 5.844708 15 C s 222 5.351672 10 C s
261 5.354911 12 C s 129 5.284402 6 C s
158 5.286538 7 C s 334 -4.568196 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842677D-01
MO Center= 1.3D+00, 2.3D-02, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.948335 10 C s 261 -6.943813 12 C s
300 6.814247 14 C s 358 -6.781390 16 C s
228 4.394782 10 C py 268 4.389335 12 C pz
306 -4.135611 14 C py 365 -4.136772 16 C pz
130 3.860061 6 C px 159 -3.823767 7 C px
Vector 153 Occ=0.000000D+00 E= 5.877030D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.585712 14 C s 358 8.605573 16 C s
333 -8.428036 15 C s 329 -8.187542 15 C s
47 -4.944299 2 C s 304 -4.327489 14 C s
362 -4.322595 16 C s 70 4.183162 3 H s
129 4.152039 6 C s 158 4.154930 7 C s
Vector 154 Occ=0.000000D+00 E= 5.934860D-01
MO Center= -5.5D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.178343 10 C s 261 -6.181141 12 C s
229 4.037592 10 C pz 267 4.031906 12 C py
224 -2.707901 10 C py 127 2.531872 6 C py
264 -2.471997 12 C pz 364 -2.460717 16 C py
156 2.374709 7 C py 304 -2.252973 14 C s
Vector 155 Occ=0.000000D+00 E= 5.979892D-01
MO Center= 3.3D-01, -2.7D-02, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.332699 15 C s 226 -5.955873 10 C s
265 -5.954111 12 C s 222 5.500219 10 C s
261 5.476839 12 C s 51 -5.340822 2 C s
22 5.183628 1 Cl s 90 -5.103923 4 C s
187 -5.104032 8 C s 129 4.632044 6 C s
Vector 156 Occ=0.000000D+00 E= 6.026482D-01
MO Center= 7.8D-01, -1.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.717781 6 C s 154 -9.718425 7 C s
222 9.514685 10 C s 261 -9.523531 12 C s
304 -7.693050 14 C s 362 7.695658 16 C s
267 -5.114847 12 C py 229 -4.967885 10 C pz
91 -4.358704 4 C px 161 -4.326964 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178518D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.664790 6 C s 154 12.665694 7 C s
86 11.751389 4 C s 183 -11.741978 8 C s
222 8.252570 10 C s 261 -8.252658 12 C s
304 -6.192398 14 C s 362 6.191919 16 C s
161 4.401639 7 C pz 131 4.342534 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204406D-01
MO Center= 1.6D+00, -3.4D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.532826 15 C s 451 -6.498144 24 H s
226 6.377599 10 C s 265 6.378357 12 C s
129 -6.091388 6 C s 158 -6.092549 7 C s
300 -4.661796 14 C s 358 -4.653738 16 C s
47 4.432922 2 C s 69 -4.205933 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250215D-01
MO Center= 4.2D-01, -5.2D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.686204 2 C s 52 10.172331 2 C px
22 8.788085 1 Cl s 86 -8.686394 4 C s
183 -8.696794 8 C s 129 7.622209 6 C s
158 7.620878 7 C s 226 -6.605403 10 C s
265 -6.605753 12 C s 54 -6.266115 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341351D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.919504 10 C px 266 -7.949044 12 C px
125 7.583449 6 C s 154 -7.587636 7 C s
300 -7.411599 14 C s 358 7.419077 16 C s
90 5.757023 4 C s 187 -5.748885 8 C s
304 5.108757 14 C s 362 -5.112016 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379978D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.903107 6 C s 158 13.901462 7 C s
226 -13.908752 10 C s 265 -13.910178 12 C s
22 13.294082 1 Cl s 52 10.638701 2 C px
300 9.698555 14 C s 358 9.695906 16 C s
227 9.104999 10 C px 266 9.121934 12 C px
Vector 162 Occ=0.000000D+00 E= 6.422935D-01
MO Center= 2.2D-01, -2.0D-02, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -20.557978 2 C s 22 20.434588 1 Cl s
90 -10.116942 4 C s 187 -10.119405 8 C s
52 9.980028 2 C px 125 9.466061 6 C s
154 9.452149 7 C s 129 5.900703 6 C s
158 5.897777 7 C s 329 -5.881973 15 C s
Vector 163 Occ=0.000000D+00 E= 6.506261D-01
MO Center= 8.0D-01, -9.7D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.760174 2 C px 51 11.331009 2 C s
22 9.181314 1 Cl s 226 -8.623921 10 C s
265 -8.619819 12 C s 334 6.481178 15 C px
227 6.350189 10 C px 266 6.315812 12 C px
268 6.140389 12 C pz 228 -5.268299 10 C py
Vector 164 Occ=0.000000D+00 E= 6.531705D-01
MO Center= 2.8D-01, -9.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.076446 14 C s 362 -14.074263 16 C s
267 13.144466 12 C py 229 12.780358 10 C pz
130 -9.733666 6 C px 159 9.504872 7 C px
222 -9.365517 10 C s 261 9.359429 12 C s
227 -9.080209 10 C px 91 8.871829 4 C px
Vector 165 Occ=0.000000D+00 E= 6.618200D-01
MO Center= 8.5D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.768687 10 C s 261 -8.766665 12 C s
92 -7.958676 4 C py 190 -7.919608 8 C pz
160 7.364594 7 C py 132 7.223233 6 C pz
365 -6.045318 16 C pz 306 -5.988404 14 C py
304 -5.003629 14 C s 362 5.006135 16 C s
Vector 166 Occ=0.000000D+00 E= 6.655073D-01
MO Center= 8.8D-01, -4.1D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.182266 12 C px 365 10.072026 16 C pz
227 9.869631 10 C px 306 9.213734 14 C py
90 8.786142 4 C s 187 -8.788415 8 C s
307 -7.735893 14 C pz 364 -6.545448 16 C py
335 -6.022600 15 C py 129 5.617245 6 C s
Vector 167 Occ=0.000000D+00 E= 6.670369D-01
MO Center= -4.1D-01, -6.1D-02, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.157392 1 Cl s 226 -21.460931 10 C s
265 -21.465429 12 C s 51 19.627861 2 C s
52 19.424712 2 C px 227 9.887287 10 C px
266 9.917861 12 C px 329 7.526187 15 C s
6 -7.425798 1 Cl s 54 5.979882 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.739935D-01
MO Center= 4.4D-01, 4.5D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.225558 10 C s 261 -10.218540 12 C s
228 9.654827 10 C py 268 9.667550 12 C pz
300 5.954030 14 C s 358 -5.954779 16 C s
245 -5.161456 11 H s 284 5.158841 13 H s
244 -4.952877 11 H s 283 4.951912 13 H s
Vector 169 Occ=0.000000D+00 E= 6.805039D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.555431 6 C s 158 16.562412 7 C s
329 13.766266 15 C s 51 -11.990230 2 C s
334 8.514649 15 C px 125 -7.614737 6 C s
154 -7.614656 7 C s 159 7.200198 7 C px
130 7.031738 6 C px 86 -6.816875 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931538D-01
MO Center= 4.1D-01, 4.3D-02, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.837355 8 C py 93 12.727923 4 C pz
222 -10.444530 10 C s 261 10.450698 12 C s
109 7.004352 5 H s 206 -7.004172 9 H s
268 -6.666483 12 C pz 159 6.401927 7 C px
130 -6.334139 6 C px 227 6.017835 10 C px
Vector 171 Occ=0.000000D+00 E= 6.991324D-01
MO Center= 1.6D-01, -4.0D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.492213 12 C pz 228 17.816120 10 C py
93 -12.822942 4 C pz 189 -12.192038 8 C py
159 11.616047 7 C px 130 -11.342593 6 C px
245 -7.913003 11 H s 284 7.921398 13 H s
222 7.722287 10 C s 261 -7.758650 12 C s
Vector 172 Occ=0.000000D+00 E= 7.009078D-01
MO Center= 1.4D+00, -1.8D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.273054 6 C s 158 18.265548 7 C s
51 -16.358398 2 C s 334 14.164800 15 C px
333 -9.151212 15 C s 363 -7.398302 16 C px
305 -7.272887 14 C px 450 6.862220 24 H s
93 -6.507237 4 C pz 227 6.439027 10 C px
Vector 173 Occ=0.000000D+00 E= 7.044491D-01
MO Center= 2.6D-01, 1.1D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.554688 2 C s 226 -33.647522 10 C s
265 -33.647158 12 C s 333 32.484109 15 C s
22 -20.510269 1 Cl s 129 -17.279775 6 C s
158 -17.276331 7 C s 54 13.819082 2 C pz
334 -13.096460 15 C px 53 -12.539558 2 C py
Vector 174 Occ=0.000000D+00 E= 7.130815D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.400777 6 C px 159 -13.407206 7 C px
304 12.289436 14 C s 362 -12.294449 16 C s
90 12.032195 4 C s 187 -12.025164 8 C s
300 9.589196 14 C s 358 -9.590899 16 C s
267 8.838928 12 C py 229 8.351059 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.184572D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.603990 15 C s 47 -17.205279 2 C s
226 -15.308299 10 C s 265 -15.300274 12 C s
129 11.853965 6 C s 158 11.844307 7 C s
86 10.728287 4 C s 183 10.725444 8 C s
189 6.842627 8 C py 334 -6.756762 15 C px
Vector 176 Occ=0.000000D+00 E= 7.207205D-01
MO Center= -1.5D-01, 1.2D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.019620 2 C s 226 -18.814671 10 C s
265 -18.821118 12 C s 333 14.752890 15 C s
22 -11.939052 1 Cl s 268 -11.002412 12 C pz
228 10.643139 10 C py 329 10.085330 15 C s
54 9.635602 2 C pz 53 -8.678317 2 C py
Vector 177 Occ=0.000000D+00 E= 7.274841D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.591413 2 C s 129 -16.544475 6 C s
158 -16.527509 7 C s 90 15.009726 4 C s
187 15.022956 8 C s 222 13.285998 10 C s
261 13.285149 12 C s 226 -11.209872 10 C s
265 -11.224952 12 C s 93 10.899132 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.332847D-01
MO Center= 8.1D-01, -2.2D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.729402 14 C s 362 -28.738541 16 C s
90 19.657722 4 C s 187 -19.639688 8 C s
129 17.780685 6 C s 158 -17.790661 7 C s
226 -16.308136 10 C s 265 16.272118 12 C s
92 9.858771 4 C py 189 9.261212 8 C py
Vector 179 Occ=0.000000D+00 E= 7.489269D-01
MO Center= 9.2D-02, 1.8D-02, -2.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.617577 4 C s 183 -15.588776 8 C s
266 4.574140 12 C px 227 -4.518095 10 C px
154 4.170885 7 C s 362 4.031243 16 C s
304 -3.996183 14 C s 125 -3.954989 6 C s
82 -3.918846 4 C s 179 3.888418 8 C s
Vector 180 Occ=0.000000D+00 E= 7.497266D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.919809 2 C s 222 14.051493 10 C s
261 14.014892 12 C s 226 -12.363204 10 C s
265 -12.368294 12 C s 52 11.886139 2 C px
22 11.809441 1 Cl s 125 7.698476 6 C s
154 7.580916 7 C s 51 6.805148 2 C s
Vector 181 Occ=0.000000D+00 E= 7.654308D-01
MO Center= -1.0D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.657667 4 C s 183 -18.639709 8 C s
304 -11.535011 14 C s 362 11.521399 16 C s
222 -7.829473 10 C s 261 7.853999 12 C s
90 -5.587668 4 C s 187 5.602052 8 C s
300 -5.527270 14 C s 358 5.523543 16 C s
Vector 182 Occ=0.000000D+00 E= 7.695276D-01
MO Center= 4.6D-01, -5.2D-02, 7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.895851 2 C s 333 17.315497 15 C s
329 -11.042171 15 C s 86 -9.814357 4 C s
183 -9.845557 8 C s 52 -6.600572 2 C px
226 -6.351670 10 C s 265 -6.372796 12 C s
22 -5.957481 1 Cl s 43 -5.669505 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828508D-01
MO Center= 1.3D-01, 8.5D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.337596 1 Cl s 52 10.562247 2 C px
86 -8.976129 4 C s 183 -8.975235 8 C s
333 -8.527082 15 C s 300 -6.364558 14 C s
358 -6.379983 16 C s 268 5.498788 12 C pz
6 -4.929540 1 Cl s 228 -4.879075 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975986D-01
MO Center= 5.0D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.736446 2 C s 329 12.064754 15 C s
333 -10.635834 15 C s 86 10.108096 4 C s
183 10.109632 8 C s 125 -9.476816 6 C s
154 -9.469111 7 C s 226 -6.940419 10 C s
265 -6.943193 12 C s 47 6.882506 2 C s
Vector 185 Occ=0.000000D+00 E= 8.043639D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.427738 14 C s 358 -11.410629 16 C s
222 -9.981965 10 C s 261 9.987233 12 C s
125 -7.018604 6 C s 154 7.023702 7 C s
86 -5.525305 4 C s 183 5.523252 8 C s
93 5.003396 4 C pz 189 4.991222 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332033D-01
MO Center= 5.7D-01, 1.9D-02, 2.4D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.578514 4 C s 183 16.578441 8 C s
329 12.700217 15 C s 300 -8.522934 14 C s
358 -8.529988 16 C s 6 6.504811 1 Cl s
51 -6.439151 2 C s 222 -6.024283 10 C s
261 -6.008987 12 C s 125 -5.462653 6 C s
Vector 187 Occ=0.000000D+00 E= 8.507112D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.015910 10 C s 261 -14.038108 12 C s
125 12.984782 6 C s 154 -12.983317 7 C s
304 -4.617580 14 C s 362 4.614744 16 C s
86 4.455389 4 C s 183 -4.465664 8 C s
358 3.460459 16 C s 300 -3.437578 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606319D-01
MO Center= -5.8D-01, 4.9D-02, -8.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.717954 15 C s 300 -8.319982 14 C s
358 -8.319194 16 C s 222 7.615737 10 C s
261 7.560045 12 C s 51 5.179565 2 C s
226 -4.782557 10 C s 265 -4.781285 12 C s
86 4.253217 4 C s 183 4.242566 8 C s
Vector 189 Occ=0.000000D+00 E= 8.735721D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.845285 6 C s 154 -19.851830 7 C s
86 -6.377969 4 C s 183 6.378357 8 C s
222 6.248683 10 C s 261 -6.246140 12 C s
121 -4.934151 6 C s 150 4.936352 7 C s
127 3.357584 6 C py 157 3.317845 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.919262D-01
MO Center= -7.9D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.154797 1 Cl s 52 14.137336 2 C px
129 8.687289 6 C s 158 8.682583 7 C s
51 -8.093793 2 C s 90 -5.777334 4 C s
187 -5.777837 8 C s 86 5.444145 4 C s
183 5.444166 8 C s 6 5.076770 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.106185D-01
MO Center= 1.2D-01, -5.4D-01, 6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.881134 6 C s 154 -12.886144 7 C s
222 8.807828 10 C s 261 -8.776115 12 C s
121 -3.538170 6 C s 150 3.542326 7 C s
88 3.095095 4 C py 186 2.891494 8 C pz
86 2.636591 4 C s 183 -2.600950 8 C s
Vector 192 Occ=0.000000D+00 E= 9.139407D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.318619 15 C s 300 -9.431700 14 C s
358 -9.423995 16 C s 261 4.668671 12 C s
222 4.596313 10 C s 325 -3.567474 15 C s
268 -3.390664 12 C pz 47 3.355937 2 C s
51 -3.290141 2 C s 228 3.156931 10 C py
Vector 193 Occ=0.000000D+00 E= 9.359380D-01
MO Center= 3.3D-01, -1.8D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.437194 4 C s 183 -16.383541 8 C s
222 13.156611 10 C s 261 -13.181305 12 C s
129 5.822212 6 C s 158 -5.816579 7 C s
262 5.063823 12 C px 223 -5.003542 10 C px
226 -4.755810 10 C s 265 4.751480 12 C s
Vector 194 Occ=0.000000D+00 E= 9.402208D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.646124 2 C s 183 -11.055870 8 C s
86 -10.982657 4 C s 6 -8.454075 1 Cl s
329 -6.751770 15 C s 222 6.108321 10 C s
261 6.087257 12 C s 52 -3.695095 2 C px
43 -3.048514 2 C s 5 2.921256 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.490146D-01
MO Center= 7.4D-01, -2.1D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.763750 10 C s 261 6.751185 12 C s
300 -6.137215 14 C s 358 -6.151077 16 C s
86 -5.316706 4 C s 183 -5.326450 8 C s
329 4.950540 15 C s 6 2.379206 1 Cl s
47 2.384337 2 C s 334 -2.369776 15 C px
Vector 196 Occ=0.000000D+00 E= 9.501512D-01
MO Center= 9.1D-01, 1.6D-02, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -11.241130 4 C s 183 -11.242405 8 C s
47 10.529288 2 C s 329 10.195876 15 C s
300 -8.979143 14 C s 358 -9.005651 16 C s
333 -5.233092 15 C s 22 -4.964044 1 Cl s
90 4.232348 4 C s 187 4.223508 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669122D-01
MO Center= 7.4D-01, -1.7D-02, 5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.341875 10 C s 261 -29.349792 12 C s
300 22.075702 14 C s 358 -22.054771 16 C s
125 7.591347 6 C s 154 -7.598235 7 C s
218 -6.704067 10 C s 257 6.704572 12 C s
226 -5.508936 10 C s 265 5.495635 12 C s
Vector 198 Occ=0.000000D+00 E= 9.879327D-01
MO Center= 1.0D+00, -1.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.477138 2 C s 86 -9.203082 4 C s
183 -9.215611 8 C s 51 -8.212558 2 C s
22 4.970701 1 Cl s 125 4.705355 6 C s
154 4.706542 7 C s 451 -3.160498 24 H s
90 -2.850754 4 C s 187 -2.853987 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003934D+00
MO Center= -3.2D-01, -1.8D-02, 6.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.576113 4 C s 183 15.582422 8 C s
51 12.472108 2 C s 47 -9.378790 2 C s
226 -9.300379 10 C s 265 -9.305366 12 C s
329 8.453549 15 C s 333 7.297159 15 C s
6 -5.146548 1 Cl s 125 -4.925650 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014755D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.675864 10 C s 261 -13.672622 12 C s
125 9.692212 6 C s 154 -9.691877 7 C s
86 -9.187439 4 C s 183 9.178401 8 C s
268 5.155705 12 C pz 228 4.856817 10 C py
300 4.566498 14 C s 358 -4.571308 16 C s
Vector 201 Occ=0.000000D+00 E= 1.043934D+00
MO Center= 7.3D-01, -2.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.169724 14 C s 358 9.161542 16 C s
226 -7.638266 10 C s 265 -7.636791 12 C s
22 6.869855 1 Cl s 125 5.498187 6 C s
154 5.513843 7 C s 47 5.173304 2 C s
129 5.086873 6 C s 158 5.081942 7 C s
Vector 202 Occ=0.000000D+00 E= 1.049768D+00
MO Center= -1.4D-01, -1.3D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.453292 2 C s 51 10.463285 2 C s
6 -7.486579 1 Cl s 226 -7.334411 10 C s
265 -7.331991 12 C s 86 -6.892195 4 C s
183 -6.904228 8 C s 333 5.116871 15 C s
22 -4.681367 1 Cl s 125 -4.199817 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098934D+00
MO Center= 9.3D-01, -5.4D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.888771 4 C s 183 -17.881811 8 C s
125 -11.858658 6 C s 154 11.857101 7 C s
222 11.155841 10 C s 261 -11.157143 12 C s
304 -7.942808 14 C s 362 7.946083 16 C s
185 4.956269 8 C py 89 4.917125 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105670D+00
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.043356 10 C s 265 11.051810 12 C s
51 -9.578888 2 C s 86 6.464931 4 C s
183 6.406320 8 C s 261 -6.032738 12 C s
222 -5.988617 10 C s 47 -5.872408 2 C s
52 -5.294929 2 C px 266 -4.513963 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107585D+00
MO Center= 9.7D-01, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.375920 2 C s 329 5.184348 15 C s
265 -3.481779 12 C s 226 -3.457275 10 C s
47 -3.346501 2 C s 54 3.049886 2 C pz
451 -3.046746 24 H s 53 -2.691505 2 C py
70 2.652906 3 H s 333 2.411913 15 C s
Vector 206 Occ=0.000000D+00 E= 1.110599D+00
MO Center= 8.7D-01, -5.6D-02, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.821544 10 C s 261 -31.818638 12 C s
86 29.959197 4 C s 183 -29.965803 8 C s
125 -18.208865 6 C s 154 18.212517 7 C s
304 -14.096551 14 C s 362 14.097272 16 C s
300 10.776994 14 C s 358 -10.775039 16 C s
Vector 207 Occ=0.000000D+00 E= 1.132062D+00
MO Center= 7.7D-01, -3.2D-01, 4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.677996 14 C s 358 -9.635304 16 C s
222 6.982400 10 C s 261 -6.995968 12 C s
304 -5.612699 14 C s 362 5.608968 16 C s
93 -3.951558 4 C pz 154 3.962949 7 C s
125 -3.931854 6 C s 262 -3.916642 12 C px
Vector 208 Occ=0.000000D+00 E= 1.138165D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.992562 15 C s 358 9.603454 16 C s
300 9.554861 14 C s 125 6.944356 6 C s
154 6.902877 7 C s 22 2.863848 1 Cl s
325 2.629303 15 C s 222 -2.329073 10 C s
121 -2.316941 6 C s 150 -2.304994 7 C s
Vector 209 Occ=0.000000D+00 E= 1.156946D+00
MO Center= 8.0D-01, -4.4D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.118293 6 C s 154 -13.118709 7 C s
86 -9.229452 4 C s 183 9.218249 8 C s
89 -4.540012 4 C pz 185 -4.537001 8 C py
157 3.666505 7 C pz 127 3.513692 6 C py
304 3.529952 14 C s 362 -3.528836 16 C s
Vector 210 Occ=0.000000D+00 E= 1.160899D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.029588 2 C s 226 -8.979724 10 C s
265 -8.969541 12 C s 333 4.399073 15 C s
54 3.315638 2 C pz 266 3.192362 12 C px
227 3.147859 10 C px 53 -2.848209 2 C py
90 2.837551 4 C s 187 2.827734 8 C s
Vector 211 Occ=0.000000D+00 E= 1.175471D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.724592 14 C s 358 8.716151 16 C s
47 7.528645 2 C s 222 -3.992265 10 C s
261 -4.006591 12 C s 329 -3.872728 15 C s
125 -3.229291 6 C s 154 -3.229437 7 C s
226 -3.051063 10 C s 265 -3.051397 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188576D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.984057 10 C px 262 -3.865666 12 C px
155 -3.663277 7 C px 126 3.545232 6 C px
267 3.129544 12 C py 87 -3.084666 4 C px
184 3.084633 8 C px 128 2.969081 6 C pz
229 2.947219 10 C pz 156 2.828747 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192211D+00
MO Center= 9.6D-01, -1.7D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.057383 10 C s 261 -15.067676 12 C s
86 11.868784 4 C s 125 -11.900657 6 C s
154 11.896742 7 C s 183 -11.853835 8 C s
300 11.150371 14 C s 358 -11.150554 16 C s
304 -6.482010 14 C s 362 6.486133 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204094D+00
MO Center= 2.7D-01, -3.7D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.613730 2 C s 226 -12.041438 10 C s
265 -12.051505 12 C s 86 -8.668307 4 C s
183 -8.650442 8 C s 333 6.614513 15 C s
261 5.343978 12 C s 300 5.330054 14 C s
358 5.351937 16 C s 222 5.284371 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218493D+00
MO Center= 1.2D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.630609 10 C s 261 -23.620905 12 C s
86 14.674114 4 C s 183 -14.690998 8 C s
300 12.957236 14 C s 358 -12.935639 16 C s
125 -8.945868 6 C s 154 8.947802 7 C s
304 -7.672846 14 C s 362 7.669033 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230755D+00
MO Center= 8.4D-01, 9.6D-02, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.785163 6 C s 154 -7.763474 7 C s
129 -3.874809 6 C s 158 3.830267 7 C s
304 -3.754628 14 C s 362 3.723080 16 C s
358 3.451460 16 C s 187 3.408093 8 C s
261 -3.418453 12 C s 90 -3.355476 4 C s
Vector 217 Occ=0.000000D+00 E= 1.230863D+00
MO Center= 1.7D+00, -8.3D-02, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.645403 2 C s 300 11.017944 14 C s
358 10.954340 16 C s 226 -9.185725 10 C s
265 -9.146008 12 C s 47 -8.895612 2 C s
222 -8.825010 10 C s 261 -8.785792 12 C s
333 8.359351 15 C s 86 6.850239 4 C s
Vector 218 Occ=0.000000D+00 E= 1.231876D+00
MO Center= 6.4D-01, -1.3D-01, 1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.834999 4 C s 183 14.840727 8 C s
51 10.865016 2 C s 222 -10.698788 10 C s
261 -10.656934 12 C s 300 6.298254 14 C s
358 6.293791 16 C s 333 5.178532 15 C s
22 -4.985838 1 Cl s 226 -4.544649 10 C s
Vector 219 Occ=0.000000D+00 E= 1.243874D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.639171 15 C s 47 7.062322 2 C s
300 -6.458625 14 C s 358 -6.452354 16 C s
51 -4.845441 2 C s 332 -4.232846 15 C pz
331 3.746659 15 C py 451 -3.425834 24 H s
261 2.873015 12 C s 222 2.810778 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245113D+00
MO Center= 6.4D-01, -3.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.409864 6 C s 154 15.419357 7 C s
86 14.886982 4 C s 183 -14.894412 8 C s
304 -6.605599 14 C s 362 6.615927 16 C s
222 6.355955 10 C s 261 -6.345906 12 C s
266 5.241076 12 C px 227 -5.166280 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255887D+00
MO Center= 2.1D-01, -3.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.454907 6 C s 154 -15.460126 7 C s
222 -8.772357 10 C s 261 8.775518 12 C s
127 6.258613 6 C py 86 -6.137175 4 C s
157 6.120607 7 C pz 183 6.131219 8 C s
304 3.913262 14 C s 362 -3.917512 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261831D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.204919 10 C s 261 -18.104970 12 C s
154 -8.459794 7 C s 125 8.376731 6 C s
300 8.300503 14 C s 358 -8.190502 16 C s
183 6.190641 8 C s 86 -6.060702 4 C s
224 -5.099172 10 C py 264 -5.000669 12 C pz
Vector 223 Occ=0.000000D+00 E= 1.262566D+00
MO Center= 7.0D-01, -1.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.382741 15 C s 51 7.074635 2 C s
22 -5.783131 1 Cl s 333 5.175105 15 C s
52 -4.224387 2 C px 226 -3.898204 10 C s
54 3.847986 2 C pz 265 -3.728026 12 C s
53 -3.533978 2 C py 6 -3.347122 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279927D+00
MO Center= 2.9D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.311697 4 C s 183 9.305230 8 C s
129 -6.706240 6 C s 158 -6.701714 7 C s
333 5.082647 15 C s 125 -4.409715 6 C s
154 -4.403452 7 C s 89 3.758122 4 C pz
185 -3.701579 8 C py 334 -3.565363 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294085D+00
MO Center= 7.4D-01, 2.9D-03, 2.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.475599 14 C s 358 -6.482960 16 C s
125 6.290424 6 C s 154 -6.310254 7 C s
222 4.934165 10 C s 261 -4.923447 12 C s
304 -4.211727 14 C s 362 4.209635 16 C s
86 2.749597 4 C s 183 -2.719719 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300198D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.411119 2 C s 86 -8.173337 4 C s
183 -8.178138 8 C s 50 5.355449 2 C pz
48 4.594677 2 C px 49 -4.521296 2 C py
125 4.496609 6 C s 154 4.473029 7 C s
43 -4.099398 2 C s 185 3.330043 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313343D+00
MO Center= 4.6D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.342293 2 C s 226 -10.463035 10 C s
265 -10.460745 12 C s 129 -6.533616 6 C s
158 -6.534481 7 C s 47 6.352206 2 C s
90 6.000431 4 C s 187 5.997112 8 C s
266 4.730340 12 C px 329 4.640955 15 C s
Vector 228 Occ=0.000000D+00 E= 1.319797D+00
MO Center= 1.2D+00, 1.2D-03, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.953173 10 C s 261 -8.930460 12 C s
263 -8.013509 12 C py 225 -7.872037 10 C pz
304 -7.621607 14 C s 362 7.617474 16 C s
86 5.260160 4 C s 183 -5.238428 8 C s
300 -4.820706 14 C s 358 4.795461 16 C s
Vector 229 Occ=0.000000D+00 E= 1.325962D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.052910 14 C s 358 9.041132 16 C s
51 8.296535 2 C s 226 -6.191628 10 C s
265 -6.196161 12 C s 329 -5.148234 15 C s
301 -4.267171 14 C px 359 -4.273444 16 C px
47 -4.168286 2 C s 125 3.898837 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326781D+00
MO Center= 9.4D-01, -1.9D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.052845 14 C s 358 -6.054485 16 C s
86 5.558189 4 C s 183 -5.552371 8 C s
304 -5.250580 14 C s 362 5.257023 16 C s
222 4.851832 10 C s 261 -4.857327 12 C s
184 -3.899837 8 C px 87 3.796117 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344386D+00
MO Center= 6.9D-01, -8.0D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.753024 2 C s 333 13.995766 15 C s
226 -13.755839 10 C s 265 -13.752276 12 C s
329 12.768395 15 C s 47 9.053615 2 C s
22 -8.426970 1 Cl s 52 -6.822111 2 C px
300 -6.485802 14 C s 358 -6.479548 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354432D+00
MO Center= 7.1D-01, 6.1D-02, -4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.605010 2 C s 226 -11.210003 10 C s
265 -11.208640 12 C s 51 7.210595 2 C s
125 -4.649402 6 C s 154 -4.645743 7 C s
48 4.306843 2 C px 333 4.095486 15 C s
52 3.665981 2 C px 22 3.526172 1 Cl s
Vector 233 Occ=0.000000D+00 E= 1.357728D+00
MO Center= -2.1D-01, -3.3D-03, -4.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.728929 4 C s 183 -16.735057 8 C s
300 -8.653651 14 C s 358 8.665866 16 C s
189 5.223521 8 C py 223 -5.207670 10 C px
93 5.095567 4 C pz 262 5.116525 12 C px
49 4.689117 2 C py 125 -4.240746 6 C s
Vector 234 Occ=0.000000D+00 E= 1.360233D+00
MO Center= 2.1D-01, -1.1D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 3.157453 10 C py 300 3.125331 14 C s
358 -3.120035 16 C s 264 2.816746 12 C pz
361 2.748811 16 C pz 262 -2.716247 12 C px
302 2.622409 14 C py 132 -2.597738 6 C pz
86 -2.574038 4 C s 183 2.568131 8 C s
Vector 235 Occ=0.000000D+00 E= 1.378560D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 29.234728 2 C s 51 -17.201259 2 C s
129 8.562733 6 C s 158 8.567608 7 C s
43 -8.476469 2 C s 86 -5.261189 4 C s
183 -5.264464 8 C s 90 -4.929649 4 C s
187 -4.922713 8 C s 64 -4.875212 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386034D+00
MO Center= 9.1D-01, -4.6D-03, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.804855 2 C s 300 -11.681099 14 C s
358 -11.667837 16 C s 329 9.779324 15 C s
51 7.453279 2 C s 129 -5.967756 6 C s
158 -5.974325 7 C s 183 -5.970077 8 C s
86 -5.936042 4 C s 48 4.769790 2 C px
Vector 237 Occ=0.000000D+00 E= 1.389758D+00
MO Center= 6.2D-01, -2.5D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.871377 10 C s 261 -17.876224 12 C s
86 17.751687 4 C s 183 -17.734269 8 C s
304 -13.375256 14 C s 362 13.371150 16 C s
224 -6.677451 10 C py 159 -6.363097 7 C px
264 -6.370741 12 C pz 130 6.317295 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394041D+00
MO Center= 3.7D-01, -3.6D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.631889 15 C s 300 -9.904445 14 C s
358 -9.897107 16 C s 125 -8.732612 6 C s
154 -8.733220 7 C s 86 7.554639 4 C s
183 7.545896 8 C s 226 -6.452642 10 C s
265 -6.454923 12 C s 333 6.007624 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404749D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.037734 4 C s 183 -14.047865 8 C s
304 -11.576681 14 C s 362 11.579297 16 C s
90 -8.326828 4 C s 187 8.328463 8 C s
125 -7.061380 6 C s 154 7.061823 7 C s
300 -6.896291 14 C s 358 6.886675 16 C s
Vector 240 Occ=0.000000D+00 E= 1.419061D+00
MO Center= 8.2D-01, -2.7D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.840832 4 C s 183 5.526150 8 C s
329 5.078675 15 C s 47 -4.939363 2 C s
51 -3.529474 2 C s 129 3.146735 6 C s
158 3.109959 7 C s 154 -3.079378 7 C s
332 -3.044279 15 C pz 331 2.478124 15 C py
Vector 241 Occ=0.000000D+00 E= 1.419397D+00
MO Center= 7.9D-01, -1.3D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.794823 6 C s 154 -10.599329 7 C s
186 4.861381 8 C pz 88 4.799481 4 C py
183 -4.658397 8 C s 86 4.278512 4 C s
155 -3.217825 7 C px 126 3.161850 6 C px
261 -3.102264 12 C s 222 3.041458 10 C s
Vector 242 Occ=0.000000D+00 E= 1.433656D+00
MO Center= 5.3D-01, -9.4D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.404460 10 C s 261 -10.400032 12 C s
86 -6.571409 4 C s 183 6.580043 8 C s
125 -5.914946 6 C s 154 5.888930 7 C s
300 5.377678 14 C s 358 -5.389716 16 C s
88 -5.289591 4 C py 186 -5.048742 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437014D+00
MO Center= 7.5D-01, -7.4D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.445461 1 Cl s 52 6.111726 2 C px
125 4.732065 6 C s 154 4.749654 7 C s
329 -3.982938 15 C s 226 -3.665786 10 C s
265 -3.652898 12 C s 300 3.341169 14 C s
358 3.325384 16 C s 89 -2.218698 4 C pz
Vector 244 Occ=0.000000D+00 E= 1.440165D+00
MO Center= 5.7D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.908594 2 C s 125 -5.923500 6 C s
154 -5.925074 7 C s 300 4.473545 14 C s
358 4.474679 16 C s 329 -3.251936 15 C s
43 3.114821 2 C s 47 -3.070498 2 C s
89 2.718155 4 C pz 451 2.529491 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451226D+00
MO Center= 7.7D-01, -5.5D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.169215 15 C s 86 11.367576 4 C s
183 11.375489 8 C s 47 -5.866316 2 C s
334 -5.319250 15 C px 261 -5.140381 12 C s
222 -5.106494 10 C s 226 4.968770 10 C s
265 4.974205 12 C s 330 -4.327745 15 C px
Vector 246 Occ=0.000000D+00 E= 1.451689D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.804696 14 C s 358 8.758750 16 C s
125 8.208394 6 C s 154 -8.234197 7 C s
157 4.167256 7 C pz 127 3.922137 6 C py
87 3.453654 4 C px 184 -3.419773 8 C px
222 -3.063413 10 C s 121 -3.007227 6 C s
Vector 247 Occ=0.000000D+00 E= 1.463611D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.596083 12 C px 227 6.511366 10 C px
92 5.763505 4 C py 190 5.682077 8 C pz
365 5.593080 16 C pz 125 5.444062 6 C s
154 -5.452522 7 C s 306 5.239699 14 C py
90 4.464020 4 C s 187 -4.461464 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474501D+00
MO Center= 3.2D-01, -5.2D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.621908 6 C s 154 -9.614700 7 C s
159 -7.559818 7 C px 130 7.458456 6 C px
91 -5.490095 4 C px 188 5.419611 8 C px
228 -4.279640 10 C py 268 -4.190182 12 C pz
380 -3.660511 17 H s 400 3.654480 19 H s
Vector 249 Occ=0.000000D+00 E= 1.479049D+00
MO Center= 8.1D-01, -1.7D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.527810 2 C s 333 9.846621 15 C s
52 -6.889158 2 C px 22 -5.876251 1 Cl s
125 5.556697 6 C s 154 5.582842 7 C s
222 -5.289445 10 C s 261 -5.292497 12 C s
329 -4.877787 15 C s 334 -4.573296 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488584D+00
MO Center= 4.1D-01, -1.7D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.642840 2 C s 333 12.473934 15 C s
226 -11.659678 10 C s 265 -11.660400 12 C s
47 10.943942 2 C s 329 8.909948 15 C s
22 -5.265188 1 Cl s 222 -4.425503 10 C s
261 -4.435050 12 C s 54 4.309415 2 C pz
Vector 251 Occ=0.000000D+00 E= 1.495031D+00
MO Center= 4.1D-01, -4.3D-02, 6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 26.182638 6 C s 154 -26.107468 7 C s
261 -16.755186 12 C s 222 16.429238 10 C s
300 -15.002174 14 C s 358 14.934483 16 C s
121 -6.464406 6 C s 150 6.393711 7 C s
296 4.946139 14 C s 354 -4.886382 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495429D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 14.587894 8 C s 86 14.457069 4 C s
222 -11.199169 10 C s 47 -11.061059 2 C s
261 -10.561868 12 C s 158 -7.153225 7 C s
129 -7.071053 6 C s 51 6.702538 2 C s
329 -3.769666 15 C s 179 -3.398442 8 C s
Vector 253 Occ=0.000000D+00 E= 1.502163D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.205982 10 C s 261 -16.276821 12 C s
125 9.067835 6 C s 86 9.021723 4 C s
154 -9.045048 7 C s 183 -8.892495 8 C s
304 -8.473886 14 C s 362 8.486268 16 C s
224 -6.272500 10 C py 264 -6.085687 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504705D+00
MO Center= 8.7D-01, -2.9D-01, 3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.242517 2 C s 22 -8.164539 1 Cl s
226 -7.988018 10 C s 265 -7.988968 12 C s
333 7.274272 15 C s 90 6.224956 4 C s
187 6.227848 8 C s 129 -5.710022 6 C s
158 -5.700609 7 C s 47 -5.073891 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516561D+00
MO Center= 3.8D-01, -1.3D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.793292 15 C s 300 -9.937186 14 C s
358 -9.942508 16 C s 222 9.296033 10 C s
261 9.329699 12 C s 329 7.674492 15 C s
52 -3.998925 2 C px 266 -4.005515 12 C px
227 -3.966141 10 C px 304 3.655137 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518708D+00
MO Center= 2.8D-01, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.350057 10 C s 261 -9.318812 12 C s
262 5.380810 12 C px 223 -5.233268 10 C px
304 -4.920470 14 C s 362 4.934692 16 C s
86 4.552174 4 C s 183 -4.536955 8 C s
159 -3.759605 7 C px 92 -3.674875 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537121D+00
MO Center= 7.9D-01, 1.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.190523 4 C s 183 12.226291 8 C s
300 -8.652722 14 C s 358 -8.667021 16 C s
51 -7.323777 2 C s 47 6.945081 2 C s
329 6.395258 15 C s 22 5.956819 1 Cl s
52 4.579555 2 C px 54 -4.495594 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.551389D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.881621 10 C s 261 -14.808714 12 C s
86 7.131488 4 C s 183 -7.133922 8 C s
304 -6.714185 14 C s 362 6.703483 16 C s
185 3.282421 8 C py 300 3.259736 14 C s
358 -3.274697 16 C s 89 3.216165 4 C pz
Vector 259 Occ=0.000000D+00 E= 1.555117D+00
MO Center= 1.3D+00, -1.3D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.675359 2 C s 226 -11.184963 10 C s
265 -11.181887 12 C s 261 11.080396 12 C s
222 11.023080 10 C s 329 11.002825 15 C s
22 -9.445865 1 Cl s 333 7.109160 15 C s
52 -6.330873 2 C px 268 -6.288645 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560663D+00
MO Center= 6.1D-01, -1.7D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.842485 2 C s 47 8.833633 2 C s
52 7.061141 2 C px 129 -6.322208 6 C s
158 -6.329016 7 C s 329 -6.078717 15 C s
226 -5.995433 10 C s 265 -5.987615 12 C s
90 4.851756 4 C s 187 4.842773 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566056D+00
MO Center= 1.2D+00, -3.7D-03, 5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.561278 10 C s 261 -16.582778 12 C s
125 14.429622 6 C s 154 -14.429896 7 C s
226 -7.218578 10 C s 265 7.230867 12 C s
90 6.973847 4 C s 187 -6.979721 8 C s
300 6.646178 14 C s 358 -6.643602 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574333D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.102045 2 C s 129 -9.760648 6 C s
158 -9.758365 7 C s 333 9.175222 15 C s
334 -8.993853 15 C px 86 -5.982862 4 C s
183 -5.987411 8 C s 47 5.280945 2 C s
22 -5.137350 1 Cl s 125 -4.620038 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590666D+00
MO Center= 5.7D-01, -1.6D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -8.620606 4 C s 183 -8.628413 8 C s
22 8.361570 1 Cl s 52 8.208801 2 C px
47 -7.815361 2 C s 333 -6.940768 15 C s
334 6.164613 15 C px 43 4.925212 2 C s
129 4.895068 6 C s 158 4.890779 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597800D+00
MO Center= 1.4D+00, 1.1D-02, 4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.263892 6 C s 154 -8.261118 7 C s
268 -6.955953 12 C pz 228 -6.894595 10 C py
129 -5.057714 6 C s 158 5.050995 7 C s
300 -5.015074 14 C s 304 -5.025469 14 C s
358 5.017557 16 C s 362 5.021442 16 C s
Vector 265 Occ=0.000000D+00 E= 1.609690D+00
MO Center= 3.0D-01, -3.1D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.589287 4 C s 183 -16.570945 8 C s
47 16.316118 2 C s 300 6.505541 14 C s
358 6.510508 16 C s 329 -6.470907 15 C s
88 -4.172964 4 C py 82 3.957541 4 C s
179 3.954667 8 C s 51 -3.793225 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622400D+00
MO Center= 6.2D-01, 5.3D-02, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.743941 15 C s 300 -10.951086 14 C s
358 -10.950140 16 C s 125 -7.533764 6 C s
154 -7.568113 7 C s 129 -7.083227 6 C s
158 -7.095395 7 C s 51 6.016342 2 C s
325 -4.081008 15 C s 268 4.025529 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.623709D+00
MO Center= 6.8D-01, -7.3D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.484344 10 C s 261 -12.490203 12 C s
304 -8.997165 14 C s 362 9.001978 16 C s
86 8.396904 4 C s 183 -8.411685 8 C s
125 -4.108014 6 C s 154 4.062050 7 C s
262 2.984981 12 C px 223 -2.934915 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628482D+00
MO Center= -1.1D-01, -2.7D-01, 3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.363254 8 C py 93 7.004879 4 C pz
304 6.823658 14 C s 362 -6.822556 16 C s
129 6.370655 6 C s 158 -6.355354 7 C s
90 5.980941 4 C s 187 -5.991050 8 C s
226 -5.997244 10 C s 265 5.986085 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638723D+00
MO Center= 6.9D-01, -1.8D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.086877 4 C s 183 14.087377 8 C s
47 -12.630985 2 C s 333 11.006687 15 C s
226 -6.706501 10 C s 265 -6.713596 12 C s
329 -5.384628 15 C s 51 4.335589 2 C s
43 4.010362 2 C s 48 -3.888332 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655619D+00
MO Center= 2.3D-01, -6.7D-02, 8.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.228787 4 C s 183 -15.267190 8 C s
125 -11.339639 6 C s 154 11.337415 7 C s
222 -9.633851 10 C s 261 9.630038 12 C s
189 -6.176879 8 C py 93 -6.010267 4 C pz
264 5.029228 12 C pz 224 4.474367 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660339D+00
MO Center= 1.5D+00, -4.5D-01, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.829874 2 C s 86 -9.490086 4 C s
183 -9.377830 8 C s 22 4.917912 1 Cl s
52 4.815993 2 C px 329 4.465550 15 C s
51 -4.379480 2 C s 158 3.643434 7 C s
129 3.619899 6 C s 333 3.457429 15 C s
Vector 272 Occ=0.000000D+00 E= 1.669011D+00
MO Center= 6.8D-01, -1.3D-01, 1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.086725 10 C s 261 -28.098762 12 C s
86 22.629202 4 C s 183 -22.632798 8 C s
304 -10.775107 14 C s 362 10.775498 16 C s
218 -5.991306 10 C s 224 -6.013027 10 C py
257 5.994396 12 C s 262 5.947044 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673167D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.650434 15 C s 329 8.997941 15 C s
226 -8.049229 10 C s 265 -8.043657 12 C s
86 7.342281 4 C s 183 7.351864 8 C s
129 4.612585 6 C s 158 4.607206 7 C s
300 -3.982789 14 C s 358 -3.998588 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700648D+00
MO Center= 5.4D-01, 1.2D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.455720 15 C s 47 11.273222 2 C s
358 -11.076014 16 C s 300 -10.921075 14 C s
265 10.813494 12 C s 226 10.756002 10 C s
51 -8.151425 2 C s 125 -7.935197 6 C s
154 -7.905909 7 C s 333 -7.517562 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703863D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.954023 10 C s 261 -27.994838 12 C s
300 15.010126 14 C s 358 -14.893543 16 C s
86 8.092486 4 C s 183 -8.090360 8 C s
268 6.823340 12 C pz 228 6.039903 10 C py
218 -5.999360 10 C s 227 -6.021905 10 C px
Vector 276 Occ=0.000000D+00 E= 1.709328D+00
MO Center= -5.1D-02, -8.9D-02, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.625128 4 C s 183 15.625242 8 C s
329 9.408287 15 C s 22 7.236019 1 Cl s
47 -6.521660 2 C s 52 6.473052 2 C px
333 -5.315526 15 C s 325 -4.106384 15 C s
222 4.064029 10 C s 261 4.054224 12 C s
Vector 277 Occ=0.000000D+00 E= 1.730171D+00
MO Center= 1.3D+00, -3.3D-01, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.673882 14 C s 362 -10.679894 16 C s
222 -7.273284 10 C s 261 7.293437 12 C s
90 6.028278 4 C s 187 -6.018176 8 C s
129 3.760023 6 C s 158 -3.774171 7 C s
125 3.676707 6 C s 154 -3.674044 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740005D+00
MO Center= 4.6D-01, -6.8D-02, 9.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.499704 6 C s 154 -11.502423 7 C s
222 -11.135488 10 C s 261 11.117890 12 C s
304 7.363756 14 C s 362 -7.364344 16 C s
86 -5.840998 4 C s 183 5.863475 8 C s
263 4.634311 12 C py 225 4.464303 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.781953D+00
MO Center= 2.9D-01, -1.7D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.829462 2 C s 329 -13.431692 15 C s
86 -11.190809 4 C s 183 -10.223615 8 C s
358 8.494295 16 C s 261 8.031438 12 C s
300 7.861769 14 C s 222 7.374635 10 C s
330 4.544900 15 C px 50 4.357758 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782539D+00
MO Center= 4.8D-01, -3.3D-02, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -26.582168 8 C s 86 26.161699 4 C s
125 -21.400039 6 C s 154 21.301340 7 C s
222 19.103351 10 C s 261 -18.798054 12 C s
300 17.713665 14 C s 358 -17.422517 16 C s
304 -12.276544 14 C s 362 12.233885 16 C s
Vector 281 Occ=0.000000D+00 E= 1.797250D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.690652 4 C s 183 19.619356 8 C s
51 -17.847607 2 C s 47 -14.764839 2 C s
222 -14.493694 10 C s 261 -14.559205 12 C s
129 8.638855 6 C s 158 8.616040 7 C s
329 6.473535 15 C s 226 5.921840 10 C s
Vector 282 Occ=0.000000D+00 E= 1.814906D+00
MO Center= 1.1D+00, -2.0D-01, 2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -7.373112 10 C s 265 -7.231706 12 C s
86 6.960830 4 C s 333 5.818239 15 C s
183 5.756199 8 C s 51 5.648434 2 C s
154 -5.336596 7 C s 125 -5.239970 6 C s
47 -3.079929 2 C s 449 -3.020422 24 H s
Vector 283 Occ=0.000000D+00 E= 1.815680D+00
MO Center= 2.2D-01, -1.8D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -21.350744 8 C s 86 20.923876 4 C s
222 10.949463 10 C s 261 -10.860912 12 C s
304 -7.711928 14 C s 362 7.715829 16 C s
185 5.917764 8 C py 89 5.557521 4 C pz
179 5.360390 8 C s 82 -5.218306 4 C s
Vector 284 Occ=0.000000D+00 E= 1.824985D+00
MO Center= 5.3D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.199869 4 C s 183 -38.164618 8 C s
125 -20.773721 6 C s 154 20.762971 7 C s
222 18.308248 10 C s 261 -18.336105 12 C s
304 -15.623435 14 C s 362 15.618030 16 C s
82 -10.586153 4 C s 179 10.575170 8 C s
Vector 285 Occ=0.000000D+00 E= 1.843565D+00
MO Center= 8.0D-01, -2.1D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.500782 16 C s 300 9.257038 14 C s
183 -6.729611 8 C s 86 -6.567959 4 C s
329 -6.538901 15 C s 154 5.814535 7 C s
125 5.607508 6 C s 354 -4.062943 16 C s
296 -4.023540 14 C s 301 -3.725456 14 C px
Vector 286 Occ=0.000000D+00 E= 1.844084D+00
MO Center= 6.9D-01, -9.7D-03, 4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.364094 10 C s 261 -34.414478 12 C s
218 -11.859033 10 C s 257 11.881274 12 C s
264 -9.333795 12 C pz 224 -9.030491 10 C py
241 -7.982890 10 C dzz 278 7.799938 12 C dyy
280 7.734692 12 C dzz 239 -7.547148 10 C dyy
Vector 287 Occ=0.000000D+00 E= 1.854578D+00
MO Center= -9.2D-02, 1.4D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.167122 10 C s 261 22.114111 12 C s
47 15.029400 2 C s 86 -13.383280 4 C s
183 -13.415781 8 C s 300 -9.761264 14 C s
358 -9.770338 16 C s 6 9.070524 1 Cl s
218 -7.827328 10 C s 257 -7.813903 12 C s
Vector 288 Occ=0.000000D+00 E= 1.900952D+00
MO Center= 9.7D-01, -9.8D-02, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.003569 15 C s 47 14.165749 2 C s
300 -14.138687 14 C s 358 -13.964316 16 C s
183 -10.103029 8 C s 86 -10.036104 4 C s
51 -9.299766 2 C s 154 6.388009 7 C s
125 6.171302 6 C s 6 5.464211 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904613D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.343132 10 C s 261 -21.373421 12 C s
125 15.712675 6 C s 358 -15.737573 16 C s
154 -15.626515 7 C s 300 15.611608 14 C s
296 -5.764564 14 C s 354 5.790354 16 C s
121 -5.331804 6 C s 257 5.355641 12 C s
Vector 290 Occ=0.000000D+00 E= 1.932970D+00
MO Center= 2.6D-01, 9.4D-02, -9.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.967591 15 C s 300 -18.199400 14 C s
358 -18.208507 16 C s 51 11.735111 2 C s
47 10.849360 2 C s 226 -8.963485 10 C s
265 -8.960943 12 C s 325 -8.839540 15 C s
6 -8.003851 1 Cl s 222 6.438792 10 C s
Vector 291 Occ=0.000000D+00 E= 1.959904D+00
MO Center= 8.4D-01, -3.9D-02, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.797352 10 C s 261 -34.808766 12 C s
86 12.678159 4 C s 183 -12.679495 8 C s
304 -11.495810 14 C s 362 11.494967 16 C s
218 -8.976173 10 C s 257 8.979714 12 C s
224 -7.524959 10 C py 264 -7.201829 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986147D+00
MO Center= -9.3D-01, 1.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 28.828165 4 C s 183 28.857981 8 C s
47 -15.080155 2 C s 6 11.375095 1 Cl s
329 10.768369 15 C s 82 -10.290374 4 C s
179 -10.299538 8 C s 185 -6.718641 8 C py
200 -6.633835 8 C dyy 105 -6.501697 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.004340D+00
MO Center= 4.3D-01, -9.8D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.101958 10 C s 261 -21.101390 12 C s
125 17.494351 6 C s 154 -17.495438 7 C s
300 10.036855 14 C s 358 -10.027442 16 C s
86 -9.594978 4 C s 183 9.594653 8 C s
224 -5.680788 10 C py 264 -5.554342 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017359D+00
MO Center= -9.2D-02, -5.4D-02, 5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.677747 4 C s 183 35.674997 8 C s
47 -13.495434 2 C s 82 -12.392826 4 C s
179 -12.393399 8 C s 222 -11.370411 10 C s
261 -11.362699 12 C s 185 -9.933776 8 C py
89 9.331165 4 C pz 125 -9.048960 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041888D+00
MO Center= 5.6D-02, -7.0D-02, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.037616 4 C s 183 -17.089540 8 C s
222 16.951935 10 C s 261 -16.935286 12 C s
125 -8.172234 6 C s 154 8.184908 7 C s
304 -7.800554 14 C s 362 7.802689 16 C s
185 6.412699 8 C py 89 6.050908 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.086408D+00
MO Center= 4.8D-01, -9.1D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.117906 10 C s 261 19.153202 12 C s
226 -10.221022 10 C s 265 -10.226004 12 C s
218 -8.921969 10 C s 257 -8.929816 12 C s
51 7.329919 2 C s 22 6.397592 1 Cl s
280 -6.062866 12 C dzz 6 -6.013269 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126240D+00
MO Center= 2.6D-01, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.034215 4 C s 183 -45.012131 8 C s
125 -35.317714 6 C s 154 35.312099 7 C s
222 27.671288 10 C s 261 -27.672212 12 C s
304 -19.557225 14 C s 362 19.563065 16 C s
185 12.251367 8 C py 89 11.984350 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.186591D+00
MO Center= 3.0D-01, -7.3D-02, 9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.448106 6 C s 154 -9.444380 7 C s
300 8.928810 14 C s 358 -8.923959 16 C s
107 5.311125 5 H s 204 -5.311815 9 H s
222 4.366434 10 C s 261 -4.371646 12 C s
200 4.247075 8 C dyy 105 -3.901488 4 C dzz
Vector 299 Occ=0.000000D+00 E= 2.416630D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.101419 4 C s 183 -10.102098 8 C s
222 6.728627 10 C s 261 -6.728416 12 C s
125 -3.653190 6 C s 154 3.654303 7 C s
185 3.510244 8 C py 304 -3.417376 14 C s
362 3.418579 16 C s 89 3.366670 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452663D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.787792 2 C s 51 -3.704476 2 C s
86 -2.685411 4 C s 183 -2.681466 8 C s
70 -2.634849 3 H s 22 2.602483 1 Cl s
54 -2.375838 2 C pz 43 -2.298888 2 C s
53 2.126542 2 C py 48 1.798815 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509220D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.160569 2 C s 125 -4.042709 6 C s
154 -4.045396 7 C s 86 3.515143 4 C s
183 3.523621 8 C s 129 -2.465597 6 C s
158 -2.462509 7 C s 47 2.347214 2 C s
52 2.030999 2 C px 30 1.799012 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537989D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.476082 10 C s 261 -12.474492 12 C s
86 10.911290 4 C s 183 -10.912502 8 C s
125 5.852839 6 C s 154 -5.853660 7 C s
90 3.724534 4 C s 187 -3.723734 8 C s
129 3.489529 6 C s 158 -3.491790 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589702D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.707517 1 Cl s 52 7.695000 2 C px
129 4.703819 6 C s 158 4.703572 7 C s
51 -4.514192 2 C s 90 -2.934794 4 C s
187 -2.935153 8 C s 226 -2.653282 10 C s
265 -2.653372 12 C s 93 -2.206663 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667301D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.148913 4 C s 183 -8.151060 8 C s
185 3.610579 8 C py 89 3.502909 4 C pz
82 -2.893394 4 C s 179 2.893618 8 C s
304 -2.709138 14 C s 362 2.709785 16 C s
125 -2.018738 6 C s 154 2.020156 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736675D+00
MO Center= -1.5D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.532352 2 C s 51 5.576002 2 C s
333 5.410068 15 C s 86 -5.097843 4 C s
183 -5.097851 8 C s 226 -4.869134 10 C s
265 -4.869603 12 C s 22 -4.122443 1 Cl s
43 -3.371052 2 C s 50 2.955508 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813888D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.716353 1 Cl s 48 3.815360 2 C px
47 3.679456 2 C s 86 -2.156128 4 C s
183 -2.156071 8 C s 61 -1.800293 2 C dxx
43 -1.736212 2 C s 333 -1.643656 15 C s
16 1.539765 1 Cl px 19 1.474005 1 Cl px
Vector 307 Occ=0.000000D+00 E= 2.829378D+00
MO Center= -6.9D-02, -1.3D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.145816 2 C s 86 -5.764942 4 C s
183 -5.768927 8 C s 329 4.260491 15 C s
6 -3.663672 1 Cl s 125 3.500241 6 C s
154 3.504587 7 C s 300 -3.154470 14 C s
358 -3.154057 16 C s 129 -2.540909 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867696D+00
MO Center= 1.3D-01, 6.1D-02, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.560172 10 C s 261 -9.566879 12 C s
300 4.660327 14 C s 358 -4.664952 16 C s
304 -3.653939 14 C s 362 3.653924 16 C s
86 3.278540 4 C s 183 -3.275204 8 C s
125 1.830011 6 C s 154 -1.826822 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872805D+00
MO Center= 3.0D-01, -3.0D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.844072 15 C s 129 -3.530465 6 C s
158 -3.527695 7 C s 86 3.383779 4 C s
183 3.389803 8 C s 222 -2.988892 10 C s
261 -2.971917 12 C s 22 -2.603014 1 Cl s
52 -2.258067 2 C px 51 2.203356 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896751D+00
MO Center= 1.4D+00, -2.3D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.887026 2 C s 329 -5.503131 15 C s
333 5.142036 15 C s 226 -4.164797 10 C s
265 -4.165437 12 C s 6 -2.642072 1 Cl s
22 -2.485970 1 Cl s 68 2.389150 3 H s
449 2.172728 24 H s 50 1.763675 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916734D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.980609 14 C s 358 -2.980244 16 C s
86 -2.614824 4 C s 183 2.616949 8 C s
381 -1.932449 17 H s 401 1.931919 19 H s
185 -1.600743 8 C py 89 -1.546975 4 C pz
125 1.482781 6 C s 154 -1.484360 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931637D+00
MO Center= 6.3D-01, -3.7D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.835075 4 C s 183 8.846277 8 C s
47 -5.092390 2 C s 329 4.001879 15 C s
125 -2.750895 6 C s 154 -2.758436 7 C s
222 -2.613465 10 C s 261 -2.601769 12 C s
333 -2.172073 15 C s 82 -2.060495 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975579D+00
MO Center= 8.7D-01, 2.7D-02, 2.8D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.005505 14 C s 358 -3.985821 16 C s
304 -2.676253 14 C s 362 2.669553 16 C s
267 -2.470485 12 C py 229 -2.386959 10 C pz
90 -2.350368 4 C s 187 2.354867 8 C s
222 -2.245217 10 C s 261 2.225591 12 C s
Vector 314 Occ=0.000000D+00 E= 2.977928D+00
MO Center= 5.4D-01, -1.9D-02, 4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.837516 2 C s 333 2.757614 15 C s
48 2.446595 2 C px 222 2.240822 10 C s
261 2.251161 12 C s 68 -2.045156 3 H s
439 1.727054 23 H s 6 1.532664 1 Cl s
449 1.436012 24 H s 265 -1.399347 12 C s
Vector 315 Occ=0.000000D+00 E= 3.007888D+00
MO Center= 9.1D-01, 3.4D-02, 1.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.734063 14 C s 358 7.736125 16 C s
222 -5.820910 10 C s 261 -5.832623 12 C s
86 5.673039 4 C s 183 5.678827 8 C s
51 3.603788 2 C s 329 -3.349747 15 C s
129 -2.774164 6 C s 158 -2.775057 7 C s
Vector 316 Occ=0.000000D+00 E= 3.043817D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.407013 4 C s 183 -5.425933 8 C s
47 5.374181 2 C s 333 -5.307620 15 C s
329 -3.856774 15 C s 222 3.374376 10 C s
261 3.377783 12 C s 449 -2.918814 24 H s
419 2.861733 21 H s 459 2.865186 25 H s
Vector 317 Occ=0.000000D+00 E= 3.059806D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.387156 4 C s 183 -8.389137 8 C s
125 -7.041897 6 C s 154 7.041838 7 C s
304 -4.904762 14 C s 362 4.906541 16 C s
222 -2.828833 10 C s 261 2.829481 12 C s
89 2.425523 4 C pz 185 2.373152 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083675D+00
MO Center= 6.6D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.080613 4 C s 183 8.073679 8 C s
51 7.362159 2 C s 329 6.202872 15 C s
222 -5.446599 10 C s 261 -5.442007 12 C s
226 -4.386974 10 C s 265 -4.390776 12 C s
330 -4.039132 15 C px 333 3.840052 15 C s
Vector 319 Occ=0.000000D+00 E= 3.100812D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.658931 14 C s 358 7.660025 16 C s
329 -6.865287 15 C s 222 -5.054121 10 C s
261 -5.058178 12 C s 86 4.197206 4 C s
183 4.189367 8 C s 301 -2.099060 14 C px
359 -2.060344 16 C px 129 -1.767753 6 C s
Vector 320 Occ=0.000000D+00 E= 3.131340D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.266556 14 C s 358 -4.201557 16 C s
126 -3.557603 6 C px 155 3.535787 7 C px
379 2.597331 17 H s 399 -2.565394 19 H s
183 2.470712 8 C s 86 -2.352758 4 C s
225 1.967837 10 C pz 263 1.883919 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132066D+00
MO Center= 1.1D+00, -1.9D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.905063 2 C s 86 -4.954589 4 C s
183 -4.899321 8 C s 329 3.724660 15 C s
22 -3.230039 1 Cl s 158 -2.926767 7 C s
129 -2.894419 6 C s 358 -2.753075 16 C s
90 2.723923 4 C s 187 2.691891 8 C s
Vector 322 Occ=0.000000D+00 E= 3.153972D+00
MO Center= 5.7D-01, -9.4D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.139564 4 C s 183 -5.135998 8 C s
125 -4.632330 6 C s 154 4.633801 7 C s
222 4.266117 10 C s 261 -4.261096 12 C s
243 -2.676731 11 H s 282 2.677699 13 H s
389 2.625786 18 H s 409 -2.626900 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178581D+00
MO Center= 1.1D+00, -4.4D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.519306 2 C s 329 8.375029 15 C s
333 5.919965 15 C s 22 -5.043658 1 Cl s
222 -4.196799 10 C s 261 -4.195662 12 C s
129 -4.022980 6 C s 158 -4.020207 7 C s
226 -3.709215 10 C s 265 -3.712965 12 C s
Vector 324 Occ=0.000000D+00 E= 3.193973D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.581279 6 C s 154 -4.593001 7 C s
300 4.529435 14 C s 358 -4.546632 16 C s
302 4.464322 14 C py 361 4.387766 16 C pz
429 3.930534 22 H s 469 -3.927888 26 H s
86 -3.652036 4 C s 183 3.668215 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218261D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.685449 2 C s 226 -3.325199 10 C s
265 -3.323822 12 C s 86 -3.108229 4 C s
183 -3.107239 8 C s 22 -3.061786 1 Cl s
68 2.754339 3 H s 47 2.627492 2 C s
90 2.574504 4 C s 187 2.572966 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235703D+00
MO Center= 2.3D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.466248 6 C s 154 -6.456612 7 C s
86 -3.517766 4 C s 183 3.505265 8 C s
222 -2.366294 10 C s 261 2.369010 12 C s
300 2.334614 14 C s 358 -2.326911 16 C s
157 2.244751 7 C pz 127 2.135854 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260741D+00
MO Center= 6.7D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.799200 14 C s 358 5.797616 16 C s
125 4.897197 6 C s 154 4.895632 7 C s
22 4.223577 1 Cl s 86 -3.776214 4 C s
183 -3.772138 8 C s 107 -3.108724 5 H s
204 -3.107155 9 H s 89 -2.867036 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.301761D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.483521 8 C s 86 2.469210 4 C s
300 -2.235374 14 C s 358 -2.236787 16 C s
51 2.163603 2 C s 107 2.106189 5 H s
204 2.111311 9 H s 47 2.005769 2 C s
82 -1.882103 4 C s 179 -1.886778 8 C s
Vector 329 Occ=0.000000D+00 E= 3.306692D+00
MO Center= 5.1D-01, -2.6D-02, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.512645 4 C s 183 7.487202 8 C s
222 -6.309438 10 C s 261 -6.312411 12 C s
51 5.945826 2 C s 300 4.699295 14 C s
358 4.703915 16 C s 47 -4.342959 2 C s
226 -4.295091 10 C s 265 -4.295085 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318268D+00
MO Center= 3.7D-01, -1.1D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.537876 4 C s 183 -9.552676 8 C s
125 -9.002942 6 C s 154 9.003759 7 C s
185 4.375208 8 C py 89 4.204843 4 C pz
155 3.464706 7 C px 126 -3.385089 6 C px
300 -2.922800 14 C s 358 2.913257 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341353D+00
MO Center= -1.1D-02, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.330937 10 C s 261 -8.329320 12 C s
86 7.459120 4 C s 183 -7.455277 8 C s
264 -4.999321 12 C pz 224 -4.737882 10 C py
389 4.649174 18 H s 409 -4.646960 20 H s
304 -4.529100 14 C s 362 4.532055 16 C s
Vector 332 Occ=0.000000D+00 E= 3.363919D+00
MO Center= 3.0D-01, 1.6D-01, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.882180 10 C s 265 5.885117 12 C s
51 -5.004463 2 C s 333 -4.390768 15 C s
47 -4.002424 2 C s 222 3.964587 10 C s
261 3.955025 12 C s 329 -2.471169 15 C s
300 -2.262907 14 C s 358 -2.266839 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382334D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.050245 15 C s 47 5.652439 2 C s
300 -5.042914 14 C s 358 -5.044420 16 C s
125 2.763013 6 C s 86 -2.741653 4 C s
154 2.753476 7 C s 183 -2.731229 8 C s
222 2.288017 10 C s 261 2.293496 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393234D+00
MO Center= 9.6D-01, -4.2D-02, 8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.676382 10 C s 261 -4.684261 12 C s
264 -4.529623 12 C pz 224 -4.256657 10 C py
243 3.740339 11 H s 282 -3.738157 13 H s
304 -3.045890 14 C s 362 3.044278 16 C s
125 2.555664 6 C s 154 -2.561737 7 C s
Vector 335 Occ=0.000000D+00 E= 3.398034D+00
MO Center= 5.1D-01, -3.0D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.731541 15 C s 439 2.401864 23 H s
47 2.341223 2 C s 125 2.184931 6 C s
154 2.194920 7 C s 330 -2.089948 15 C px
243 -1.825117 11 H s 282 -1.822172 13 H s
389 1.792303 18 H s 409 1.796886 20 H s
Vector 336 Occ=0.000000D+00 E= 3.414159D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.330228 4 C s 183 -16.334827 8 C s
222 12.470022 10 C s 261 -12.469238 12 C s
125 -9.988298 6 C s 154 9.990239 7 C s
304 -7.205297 14 C s 362 7.208943 16 C s
185 6.389057 8 C py 89 6.215036 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.442854D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.790835 15 C s 449 -2.611997 24 H s
300 -1.956202 14 C s 330 -1.959525 15 C px
358 -1.950614 16 C s 68 -1.929926 3 H s
261 1.641134 12 C s 222 1.631360 10 C s
334 1.280954 15 C px 305 -1.224241 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448940D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.385298 15 C s 358 -4.347832 16 C s
300 -4.324815 14 C s 47 3.124372 2 C s
451 -2.313163 24 H s 51 -2.285867 2 C s
303 -1.992462 14 C pz 334 -1.971341 15 C px
360 1.942653 16 C py 222 1.873480 10 C s
Vector 339 Occ=0.000000D+00 E= 3.453800D+00
MO Center= 5.3D-01, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.053447 4 C s 183 -3.042559 8 C s
185 2.795946 8 C py 300 2.674387 14 C s
358 -2.639439 16 C s 261 -2.572897 12 C s
89 2.540342 4 C pz 222 2.548603 10 C s
107 2.441027 5 H s 204 -2.442254 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469423D+00
MO Center= -8.6D-03, -3.0D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.737096 2 C s 47 4.335354 2 C s
226 -4.288948 10 C s 265 -4.288051 12 C s
333 2.621713 15 C s 222 -2.428854 10 C s
261 -2.423818 12 C s 87 1.806528 4 C px
184 1.787475 8 C px 262 1.762653 12 C px
Vector 341 Occ=0.000000D+00 E= 3.473058D+00
MO Center= 1.1D+00, -1.3D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.723739 10 C s 261 -9.726196 12 C s
86 6.303516 4 C s 183 -6.300392 8 C s
300 4.682474 14 C s 358 -4.677573 16 C s
224 -3.597170 10 C py 264 -3.613941 12 C pz
125 -3.182931 6 C s 154 3.181949 7 C s
Vector 342 Occ=0.000000D+00 E= 3.494099D+00
MO Center= 3.4D-01, -1.6D-03, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.435693 2 C s 226 -4.736967 10 C s
265 -4.736980 12 C s 47 -4.195366 2 C s
333 3.744865 15 C s 129 -3.036898 6 C s
158 -3.034114 7 C s 329 3.044547 15 C s
90 2.751087 4 C s 187 2.751169 8 C s
Vector 343 Occ=0.000000D+00 E= 3.519288D+00
MO Center= 9.8D-01, -2.3D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.671345 4 C s 183 -19.661124 8 C s
222 13.075025 10 C s 261 -13.076224 12 C s
125 -11.869642 6 C s 154 11.864182 7 C s
304 -8.961626 14 C s 362 8.966497 16 C s
300 -6.477763 14 C s 358 6.458382 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536500D+00
MO Center= -1.6D-01, 5.2D-03, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.042993 4 C s 183 -6.015970 8 C s
125 -5.694961 6 C s 154 5.683114 7 C s
222 3.163022 10 C s 261 -3.170962 12 C s
88 2.558218 4 C py 127 -2.505784 6 C py
186 2.475106 8 C pz 93 2.330395 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.539028D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.757600 8 C s 86 5.671865 4 C s
300 -4.487273 14 C s 358 -4.496326 16 C s
51 -3.332748 2 C s 226 3.308357 10 C s
265 3.294429 12 C s 185 -3.211935 8 C py
52 -3.176920 2 C px 266 -3.109027 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554169D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.290246 15 C s 86 4.311698 4 C s
183 4.297362 8 C s 300 -3.749231 14 C s
358 -3.749480 16 C s 47 -3.564437 2 C s
125 -3.246252 6 C s 154 -3.239400 7 C s
51 2.181657 2 C s 185 -1.843037 8 C py
Vector 347 Occ=0.000000D+00 E= 3.579288D+00
MO Center= 4.1D-01, -1.3D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 6.503486 8 C s 86 6.466231 4 C s
329 4.939925 15 C s 300 -2.919031 14 C s
358 -2.914028 16 C s 47 -2.623776 2 C s
82 -2.275989 4 C s 179 -2.284556 8 C s
379 2.046175 17 H s 399 2.045900 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592479D+00
MO Center= 1.0D+00, 1.2D-01, -9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.161476 4 C s 183 -14.160790 8 C s
222 10.915176 10 C s 261 -10.913975 12 C s
304 -5.822888 14 C s 362 5.825999 16 C s
125 -5.556725 6 C s 154 5.561261 7 C s
129 4.216097 6 C s 158 -4.212298 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599768D+00
MO Center= 1.4D+00, -1.7D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.417733 4 C s 183 -10.396046 8 C s
222 8.719084 10 C s 261 -8.697143 12 C s
304 -5.377757 14 C s 362 5.373622 16 C s
185 4.160902 8 C py 89 3.971313 4 C pz
125 -3.159583 6 C s 154 3.141078 7 C s
Vector 350 Occ=0.000000D+00 E= 3.603581D+00
MO Center= -4.3D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.736899 2 C s 226 -5.073659 10 C s
265 -5.094229 12 C s 129 -4.823156 6 C s
158 -4.803592 7 C s 333 3.080974 15 C s
183 2.353456 8 C s 186 2.315800 8 C pz
86 2.244493 4 C s 90 2.229930 4 C s
Vector 351 Occ=0.000000D+00 E= 3.621415D+00
MO Center= -1.9D-01, 6.3D-02, -8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.162252 10 C s 261 -3.155548 12 C s
125 -2.766087 6 C s 154 2.760017 7 C s
93 -2.230979 4 C pz 184 2.165980 8 C px
88 -2.127596 4 C py 186 -2.137648 8 C pz
87 -2.109343 4 C px 189 -2.118789 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645509D+00
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.377459 12 C s 222 5.331733 10 C s
300 4.329301 14 C s 358 -4.280683 16 C s
125 2.247804 6 C s 154 -2.207445 7 C s
429 -2.045087 22 H s 469 2.042994 26 H s
183 -1.765899 8 C s 86 1.645480 4 C s
Vector 353 Occ=0.000000D+00 E= 3.645697D+00
MO Center= 3.5D-01, -7.3D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.305669 2 C s 86 -7.323058 4 C s
183 -7.253110 8 C s 51 -6.574802 2 C s
329 -5.902020 15 C s 358 2.950696 16 C s
300 2.872251 14 C s 330 2.621938 15 C px
222 -2.519647 10 C s 261 -2.424103 12 C s
Vector 354 Occ=0.000000D+00 E= 3.655374D+00
MO Center= 3.7D-01, -3.3D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -14.642545 8 C s 86 14.551438 4 C s
125 -10.494592 6 C s 154 10.504368 7 C s
185 5.817656 8 C py 89 5.652072 4 C pz
129 5.226213 6 C s 158 -5.213059 7 C s
179 3.601182 8 C s 82 -3.575500 4 C s
Vector 355 Occ=0.000000D+00 E= 3.664913D+00
MO Center= 3.7D-01, -5.0D-02, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.749524 4 C s 183 9.640789 8 C s
222 -7.273349 10 C s 261 -7.287985 12 C s
300 5.603757 14 C s 358 5.598500 16 C s
329 -4.193721 15 C s 47 -4.096540 2 C s
185 -3.715940 8 C py 82 -3.587053 4 C s
Vector 356 Occ=0.000000D+00 E= 3.666772D+00
MO Center= 8.0D-01, 3.2D-02, -1.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.848380 2 C s 86 -5.982587 4 C s
183 -5.943051 8 C s 222 5.515130 10 C s
261 5.520308 12 C s 129 3.076145 6 C s
158 3.087217 7 C s 51 -2.933293 2 C s
329 -2.751282 15 C s 48 2.678445 2 C px
Vector 357 Occ=0.000000D+00 E= 3.679448D+00
MO Center= 1.6D-01, -3.2D-02, 4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.912290 4 C s 183 -6.881526 8 C s
49 2.214190 2 C py 88 2.046003 4 C py
50 1.935618 2 C pz 186 1.921698 8 C pz
156 1.443480 7 C py 222 -1.426394 10 C s
261 1.427569 12 C s 128 1.412134 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692567D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.736012 10 C s 261 -7.716048 12 C s
304 -3.480649 14 C s 362 3.483738 16 C s
300 3.130243 14 C s 358 -3.135440 16 C s
154 2.867084 7 C s 125 -2.851333 6 C s
183 -2.481694 8 C s 361 2.453714 16 C pz
Vector 359 Occ=0.000000D+00 E= 3.697470D+00
MO Center= 6.3D-01, -2.2D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.975352 4 C s 183 10.972132 8 C s
47 -9.420030 2 C s 329 -6.827154 15 C s
89 4.102324 4 C pz 51 -4.029355 2 C s
226 3.949550 10 C s 88 3.846529 4 C py
265 3.842887 12 C s 185 -3.733708 8 C py
Vector 360 Occ=0.000000D+00 E= 3.697556D+00
MO Center= 1.3D+00, -3.3D-01, 3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 8.827029 12 C s 222 -8.201672 10 C s
183 -7.526156 8 C s 300 -5.239053 14 C s
264 4.533188 12 C pz 224 4.502506 10 C py
154 4.424638 7 C s 358 4.425239 16 C s
125 -3.610509 6 C s 86 3.062137 4 C s
Vector 361 Occ=0.000000D+00 E= 3.708793D+00
MO Center= 4.3D-01, 6.6D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.343615 2 C s 86 7.154248 4 C s
183 7.172861 8 C s 261 -5.490595 12 C s
222 -5.457209 10 C s 329 4.813229 15 C s
333 4.072597 15 C s 82 -3.032127 4 C s
179 -3.039135 8 C s 330 -2.924677 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724907D+00
MO Center= 1.3D+00, -7.1D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.886627 10 C s 261 2.883683 12 C s
330 2.633054 15 C px 218 -2.365454 10 C s
257 -2.364502 12 C s 47 -2.290220 2 C s
51 2.193785 2 C s 243 2.182615 11 H s
282 2.182066 13 H s 359 -2.172173 16 C px
Vector 363 Occ=0.000000D+00 E= 3.738728D+00
MO Center= 6.1D-01, -1.2D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.016681 4 C s 183 -6.044902 8 C s
125 5.043819 6 C s 154 -5.033229 7 C s
222 4.254006 10 C s 261 -4.242143 12 C s
223 -3.701412 10 C px 262 3.706739 12 C px
419 1.939952 21 H s 459 -1.936902 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753789D+00
MO Center= 1.2D+00, -2.4D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.552453 4 C s 183 14.549042 8 C s
222 -8.399360 10 C s 261 -8.402684 12 C s
125 -6.242221 6 C s 154 -6.253009 7 C s
329 6.208411 15 C s 47 -5.864220 2 C s
185 -5.803719 8 C py 89 5.603369 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774618D+00
MO Center= 3.8D-01, -4.3D-02, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.393279 4 C s 183 -18.384492 8 C s
222 15.670064 10 C s 261 -15.675948 12 C s
125 -9.218427 6 C s 154 9.217466 7 C s
304 -9.241480 14 C s 362 9.241975 16 C s
185 6.254270 8 C py 89 5.865248 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782678D+00
MO Center= 7.6D-01, 3.6D-02, -8.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.442459 2 C s 129 -2.710122 6 C s
158 -2.700142 7 C s 183 2.194165 8 C s
86 2.153847 4 C s 47 2.090733 2 C s
268 -2.099058 12 C pz 65 -2.060279 2 C dyz
228 2.021413 10 C py 22 -1.755989 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.796883D+00
MO Center= 4.1D-01, -8.6D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.429696 2 C s 86 4.268961 4 C s
183 4.277427 8 C s 329 3.920317 15 C s
222 -3.519881 10 C s 261 -3.515157 12 C s
300 -2.753850 14 C s 358 -2.749731 16 C s
52 -2.276493 2 C px 89 2.242168 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.812518D+00
MO Center= 9.1D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.412854 6 C s 154 6.418815 7 C s
86 5.980105 4 C s 183 -5.973165 8 C s
155 3.371672 7 C px 126 -3.305801 6 C px
304 -2.561145 14 C s 362 2.560430 16 C s
222 2.302605 10 C s 261 -2.309920 12 C s
Vector 369 Occ=0.000000D+00 E= 3.826697D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.308843 4 C s 183 5.321759 8 C s
329 -4.216741 15 C s 300 2.703883 14 C s
358 2.702494 16 C s 52 2.672819 2 C px
22 2.414604 1 Cl s 218 -2.004909 10 C s
257 -2.005154 12 C s 330 1.773660 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855493D+00
MO Center= 9.3D-02, -2.6D-02, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.842547 2 C s 226 -4.067321 10 C s
265 -4.067612 12 C s 333 3.287821 15 C s
51 2.958605 2 C s 50 2.345084 2 C pz
86 -2.160182 4 C s 183 -2.149040 8 C s
49 -2.056299 2 C py 43 -1.848560 2 C s
Vector 371 Occ=0.000000D+00 E= 3.867094D+00
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.836957 4 C s 183 -3.844387 8 C s
222 3.099749 10 C s 261 -3.101620 12 C s
304 -2.091131 14 C s 362 2.092429 16 C s
125 -1.681822 6 C s 154 1.684962 7 C s
121 1.667180 6 C s 150 -1.669636 7 C s
Vector 372 Occ=0.000000D+00 E= 3.876052D+00
MO Center= 5.7D-01, -1.8D-02, 4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.810180 4 C s 183 -4.818638 8 C s
300 -2.655371 14 C s 358 2.652833 16 C s
125 -2.616574 6 C s 154 2.616454 7 C s
222 -2.465954 10 C s 261 2.468434 12 C s
304 -2.405029 14 C s 362 2.405790 16 C s
Vector 373 Occ=0.000000D+00 E= 3.885616D+00
MO Center= 5.2D-01, -2.4D-02, 5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.267236 6 C s 154 -3.262216 7 C s
261 2.517730 12 C s 222 -2.487852 10 C s
155 -2.475127 7 C px 126 2.450382 6 C px
379 -1.986432 17 H s 399 1.991859 19 H s
88 1.964419 4 C py 183 -1.917043 8 C s
Vector 374 Occ=0.000000D+00 E= 3.890605D+00
MO Center= 2.1D-01, -1.0D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.456401 4 C s 183 10.451555 8 C s
47 -6.604345 2 C s 226 5.378725 10 C s
265 5.384094 12 C s 333 -4.988881 15 C s
222 -4.532140 10 C s 261 -4.529588 12 C s
22 4.223033 1 Cl s 329 -3.978510 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894415D+00
MO Center= 1.1D+00, -2.6D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.380751 2 C s 300 5.621830 14 C s
358 5.626911 16 C s 222 -4.469184 10 C s
261 -4.450182 12 C s 329 -3.439893 15 C s
43 -1.997579 2 C s 218 1.985680 10 C s
257 1.983041 12 C s 48 1.898750 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905655D+00
MO Center= 4.6D-01, -2.6D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.512232 4 C s 183 -11.505980 8 C s
125 -7.883115 6 C s 154 7.894206 7 C s
261 -6.706800 12 C s 222 6.672281 10 C s
185 4.815785 8 C py 89 4.600569 4 C pz
129 4.122817 6 C s 158 -4.117149 7 C s
Vector 377 Occ=0.000000D+00 E= 3.910936D+00
MO Center= -8.8D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.396560 2 C s 226 -7.239116 10 C s
265 -7.228076 12 C s 333 5.209472 15 C s
22 -3.131703 1 Cl s 54 3.082131 2 C pz
53 -2.740165 2 C py 90 2.308811 4 C s
187 2.296660 8 C s 43 2.232072 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934151D+00
MO Center= 6.7D-01, -2.6D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.062314 6 C s 154 -10.068146 7 C s
86 -6.950996 4 C s 183 6.966352 8 C s
304 5.172599 14 C s 362 -5.172875 16 C s
185 -3.371548 8 C py 89 -3.236188 4 C pz
222 -2.843036 10 C s 261 2.847548 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954578D+00
MO Center= 7.1D-01, -3.1D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.127912 2 C s 183 -2.591854 8 C s
86 -2.559137 4 C s 51 2.523832 2 C s
333 2.445149 15 C s 43 -2.115900 2 C s
50 2.038459 2 C pz 226 -1.884364 10 C s
265 -1.888553 12 C s 49 -1.795724 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962512D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 11.035018 10 C s 261 -11.026331 12 C s
125 5.710128 6 C s 154 -5.722567 7 C s
300 3.778936 14 C s 358 -3.781011 16 C s
86 -3.102754 4 C s 183 3.087392 8 C s
224 -3.041721 10 C py 264 -3.018322 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974697D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.821823 2 C s 125 -4.813277 6 C s
154 -4.816774 7 C s 329 3.464644 15 C s
300 -2.731174 14 C s 358 -2.726389 16 C s
68 -2.539536 3 H s 183 2.359107 8 C s
86 2.319379 4 C s 185 -2.288995 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986008D+00
MO Center= 6.6D-01, -4.0D-02, 7.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.925226 4 C s 183 -5.949659 8 C s
125 -5.790314 6 C s 154 5.782177 7 C s
222 3.882678 10 C s 261 -3.869150 12 C s
129 2.721399 6 C s 158 -2.711853 7 C s
300 2.322765 14 C s 358 -2.327901 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993506D+00
MO Center= 5.1D-01, -1.7D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.928010 4 C s 183 -15.988447 8 C s
222 12.413298 10 C s 261 -12.399616 12 C s
125 -8.785376 6 C s 154 8.788023 7 C s
129 5.067995 6 C s 158 -5.056613 7 C s
82 -4.824354 4 C s 179 4.843804 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007638D+00
MO Center= 7.9D-01, -1.7D-02, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.599719 4 C s 183 13.536458 8 C s
47 -8.352527 2 C s 51 6.249353 2 C s
329 5.661415 15 C s 82 -4.390956 4 C s
179 -4.372105 8 C s 185 -3.566755 8 C py
89 3.392559 4 C pz 261 -3.336287 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024593D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.908073 4 C s 183 -14.897725 8 C s
222 8.078114 10 C s 261 -8.057741 12 C s
125 -6.788723 6 C s 154 6.778663 7 C s
185 5.698622 8 C py 89 5.381606 4 C pz
129 5.012175 6 C s 158 -5.002537 7 C s
Vector 386 Occ=0.000000D+00 E= 4.027608D+00
MO Center= 1.2D+00, -5.7D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.249243 2 C s 261 -2.980704 12 C s
222 -2.939604 10 C s 158 -2.233413 7 C s
129 -2.195598 6 C s 47 -2.098537 2 C s
439 -1.833420 23 H s 90 1.713281 4 C s
334 1.701843 15 C px 187 1.691589 8 C s
Vector 387 Occ=0.000000D+00 E= 4.045242D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -13.234967 8 C s 86 13.051545 4 C s
185 6.429444 8 C py 89 5.971708 4 C pz
179 5.338533 8 C s 82 -5.279384 4 C s
125 -4.756584 6 C s 154 4.767886 7 C s
358 4.637903 16 C s 300 -4.592671 14 C s
Vector 388 Occ=0.000000D+00 E= 4.045650D+00
MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.989931 4 C s 183 7.608073 8 C s
222 -3.284129 10 C s 261 -3.188568 12 C s
52 -2.822136 2 C px 47 -2.807940 2 C s
82 -2.729801 4 C s 22 -2.702376 1 Cl s
68 2.645179 3 H s 179 -2.576569 8 C s
Vector 389 Occ=0.000000D+00 E= 4.059020D+00
MO Center= 8.7D-01, -3.4D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.251006 4 C s 183 12.295662 8 C s
82 -5.037233 4 C s 179 -5.053041 8 C s
185 -4.482943 8 C py 22 -4.323023 1 Cl s
89 4.208993 4 C pz 333 4.204926 15 C s
52 -4.098136 2 C px 154 -3.813912 7 C s
Vector 390 Occ=0.000000D+00 E= 4.072467D+00
MO Center= 9.1D-01, -1.8D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.168999 4 C s 183 9.170184 8 C s
333 3.754252 15 C s 47 -3.283997 2 C s
185 -3.279797 8 C py 89 3.107463 4 C pz
125 -3.023862 6 C s 154 -3.022336 7 C s
300 -2.977601 14 C s 358 -2.977058 16 C s
Vector 391 Occ=0.000000D+00 E= 4.092980D+00
MO Center= 1.3D+00, -4.7D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.202164 4 C s 183 -12.249842 8 C s
222 8.017343 10 C s 261 -7.990636 12 C s
185 4.632703 8 C py 129 4.410434 6 C s
158 -4.416857 7 C s 89 4.230087 4 C pz
88 3.607725 4 C py 82 -3.548826 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100507D+00
MO Center= 1.1D+00, -3.3D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.822980 15 C s 51 3.843330 2 C s
22 -3.404814 1 Cl s 86 -3.195144 4 C s
52 -3.067347 2 C px 183 -3.072955 8 C s
439 2.952053 23 H s 265 -2.803579 12 C s
226 -2.767242 10 C s 330 -2.488537 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125730D+00
MO Center= 3.5D-01, -3.4D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.545805 4 C s 183 -13.513703 8 C s
125 -7.185372 6 C s 154 7.184737 7 C s
222 7.120572 10 C s 261 -7.121532 12 C s
304 -7.052013 14 C s 362 7.054238 16 C s
89 5.050942 4 C pz 185 5.015175 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129501D+00
MO Center= -2.9D-01, -3.3D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 9.276625 8 C s 86 9.229029 4 C s
47 -6.702848 2 C s 329 4.115796 15 C s
82 -3.015831 4 C s 179 -3.030541 8 C s
333 2.798897 15 C s 185 -2.725937 8 C py
300 -2.687667 14 C s 358 -2.692977 16 C s
Vector 395 Occ=0.000000D+00 E= 4.138555D+00
MO Center= 5.2D-01, -4.0D-01, 4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.049020 4 C s 183 -6.044123 8 C s
222 4.778752 10 C s 261 -4.771778 12 C s
304 -4.110037 14 C s 362 4.112675 16 C s
130 -2.778281 6 C px 159 2.768359 7 C px
300 -2.386840 14 C s 358 2.383259 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151114D+00
MO Center= 7.2D-01, 4.3D-02, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.350633 2 C s 86 -5.539880 4 C s
183 -5.507979 8 C s 329 -4.621747 15 C s
300 3.678072 14 C s 358 3.669149 16 C s
88 -1.514617 4 C py 82 1.432064 4 C s
179 1.420943 8 C s 332 1.418477 15 C pz
Vector 397 Occ=0.000000D+00 E= 4.163164D+00
MO Center= 1.3D+00, -1.2D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.213214 5 H s 204 2.213739 9 H s
86 2.169664 4 C s 183 2.168610 8 C s
82 -1.633097 4 C s 179 -1.634395 8 C s
200 -1.483533 8 C dyy 329 -1.450258 15 C s
105 -1.406975 4 C dzz 51 1.345733 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167632D+00
MO Center= 5.1D-01, 1.5D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.674691 10 C s 261 -5.685902 12 C s
304 -2.535422 14 C s 362 2.530206 16 C s
300 1.988121 14 C s 358 -1.974167 16 C s
266 1.599599 12 C px 361 -1.561140 16 C pz
227 -1.551251 10 C px 365 -1.541519 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173579D+00
MO Center= 1.7D+00, -3.3D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.006515 10 C s 261 -4.005990 12 C s
86 3.922496 4 C s 183 -3.924671 8 C s
129 2.558015 6 C s 158 -2.557002 7 C s
185 2.470998 8 C py 264 -2.467323 12 C pz
89 2.422503 4 C pz 226 -2.374296 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184342D+00
MO Center= 7.9D-01, -1.5D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.796886 10 C s 261 -13.798240 12 C s
304 -6.305925 14 C s 362 6.307145 16 C s
86 6.179001 4 C s 183 -6.172499 8 C s
264 -4.884608 12 C pz 224 -4.854820 10 C py
218 -3.508862 10 C s 257 3.506426 12 C s
Vector 401 Occ=0.000000D+00 E= 4.197650D+00
MO Center= 8.7D-01, -6.7D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.544655 4 C s 183 -8.542106 8 C s
125 -6.412770 6 C s 154 6.409919 7 C s
185 3.911165 8 C py 89 3.869840 4 C pz
82 -3.478411 4 C s 179 3.475690 8 C s
300 -3.121441 14 C s 358 3.125951 16 C s
Vector 402 Occ=0.000000D+00 E= 4.200207D+00
MO Center= 3.7D-01, -4.6D-01, 5.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.577538 2 C s 226 -5.370305 10 C s
265 -5.365149 12 C s 47 4.446774 2 C s
183 -4.073700 8 C s 86 -4.030316 4 C s
329 3.862795 15 C s 52 3.250358 2 C px
48 2.801495 2 C px 88 -2.703221 4 C py
Vector 403 Occ=0.000000D+00 E= 4.203267D+00
MO Center= 5.5D-01, -7.1D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.544674 1 Cl s 226 -2.475452 10 C s
265 -2.474664 12 C s 125 2.420443 6 C s
154 2.414539 7 C s 261 -2.377714 12 C s
222 -2.363007 10 C s 300 2.354798 14 C s
358 2.342950 16 C s 52 2.191255 2 C px
Vector 404 Occ=0.000000D+00 E= 4.230492D+00
MO Center= 1.2D-01, -1.8D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.407463 10 C s 265 4.410077 12 C s
51 -3.609988 2 C s 333 -3.042557 15 C s
329 2.376182 15 C s 107 1.966130 5 H s
204 1.959603 9 H s 218 -1.728169 10 C s
257 -1.728670 12 C s 300 -1.665716 14 C s
Vector 405 Occ=0.000000D+00 E= 4.233736D+00
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.491422 4 C s 183 -11.477568 8 C s
125 -7.647213 6 C s 154 7.663997 7 C s
185 5.465317 8 C py 222 5.449043 10 C s
261 -5.475734 12 C s 304 -5.357418 14 C s
362 5.352287 16 C s 89 5.185996 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.238302D+00
MO Center= 5.5D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.240559 2 C s 183 -6.511782 8 C s
86 -6.478487 4 C s 222 4.803463 10 C s
261 4.795168 12 C s 88 -2.662256 4 C py
186 2.499097 8 C pz 329 2.321482 15 C s
125 -1.906768 6 C s 179 1.898229 8 C s
Vector 407 Occ=0.000000D+00 E= 4.277790D+00
MO Center= 8.8D-01, 3.2D-01, -3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.870157 14 C s 358 4.549144 16 C s
86 -3.462202 4 C s 47 -3.167762 2 C s
183 -2.703897 8 C s 359 -2.666118 16 C px
301 -2.651859 14 C px 82 2.632091 4 C s
261 -2.632677 12 C s 107 -2.595894 5 H s
Vector 408 Occ=0.000000D+00 E= 4.278102D+00
MO Center= 7.9D-01, -6.7D-01, 7.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.636507 8 C s 86 9.303939 4 C s
222 -6.752729 10 C s 261 6.635782 12 C s
154 5.909103 7 C s 125 -5.783280 6 C s
358 4.243219 16 C s 300 -3.922913 14 C s
179 3.886502 8 C s 82 -3.661646 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281013D+00
MO Center= 5.2D-01, 4.6D-01, -5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.573386 2 C s 125 -4.368577 6 C s
154 -4.326010 7 C s 86 4.160880 4 C s
183 4.101327 8 C s 51 3.257049 2 C s
89 2.501767 4 C pz 185 -2.373534 8 C py
222 -2.132551 10 C s 43 -2.082123 2 C s
Vector 410 Occ=0.000000D+00 E= 4.289604D+00
MO Center= 9.6D-01, -5.8D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.984690 15 C s 86 13.748595 4 C s
183 13.708412 8 C s 222 -10.419456 10 C s
47 -10.337148 2 C s 261 -10.382314 12 C s
300 9.787364 14 C s 358 9.809345 16 C s
325 4.950858 15 C s 330 4.974113 15 C px
Vector 411 Occ=0.000000D+00 E= 4.293050D+00
MO Center= -9.0D-02, -1.4D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.647524 4 C s 183 -9.621354 8 C s
300 -5.895203 14 C s 358 5.916608 16 C s
222 -5.323107 10 C s 261 5.297654 12 C s
88 4.045537 4 C py 186 3.615466 8 C pz
82 -3.549706 4 C s 179 3.541962 8 C s
Vector 412 Occ=0.000000D+00 E= 4.315544D+00
MO Center= 5.8D-01, -2.1D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.085131 6 C s 154 -6.082770 7 C s
300 -4.655677 14 C s 358 4.651803 16 C s
155 -2.924750 7 C px 126 2.827085 6 C px
222 -2.105799 10 C s 261 2.111983 12 C s
121 -2.077599 6 C s 150 2.079190 7 C s
Vector 413 Occ=0.000000D+00 E= 4.324501D+00
MO Center= 5.9D-01, -8.1D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.738970 2 C s 329 3.973188 15 C s
300 -2.295422 14 C s 358 -2.295367 16 C s
224 -2.072294 10 C py 264 2.057822 12 C pz
88 -1.996835 4 C py 87 1.909509 4 C px
186 1.864867 8 C pz 243 1.842104 11 H s
Vector 414 Occ=0.000000D+00 E= 4.325861D+00
MO Center= 1.7D-01, 1.5D-02, 2.6D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.575587 6 C s 154 -8.578755 7 C s
222 5.230310 10 C s 261 -5.224400 12 C s
86 -3.551864 4 C s 183 3.543150 8 C s
225 -3.350447 10 C pz 263 -3.362195 12 C py
89 -2.983079 4 C pz 155 -2.773464 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355605D+00
MO Center= -2.7D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.798057 6 C s 154 -8.802203 7 C s
300 -4.032912 14 C s 358 4.028071 16 C s
127 2.452275 6 C py 157 2.260754 7 C pz
87 1.778398 4 C px 184 -1.765946 8 C px
296 1.756326 14 C s 354 -1.754572 16 C s
Vector 416 Occ=0.000000D+00 E= 4.380087D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.014188 4 C s 183 -12.942042 8 C s
300 -6.939425 14 C s 358 6.934727 16 C s
125 -6.653715 6 C s 154 6.645849 7 C s
304 -5.210595 14 C s 362 5.217680 16 C s
82 -4.260233 4 C s 179 4.242161 8 C s
Vector 417 Occ=0.000000D+00 E= 4.387895D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 13.153299 8 C s 86 13.056774 4 C s
222 -12.528653 10 C s 261 -12.521721 12 C s
329 6.420089 15 C s 218 5.075089 10 C s
257 5.083311 12 C s 333 5.020635 15 C s
264 -4.167782 12 C pz 224 4.109561 10 C py
Vector 418 Occ=0.000000D+00 E= 4.393608D+00
MO Center= 7.1D-01, -3.3D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.419430 10 C s 261 7.411402 12 C s
47 -6.479547 2 C s 264 3.381991 12 C pz
224 -3.279588 10 C py 218 -3.099287 10 C s
257 -3.096702 12 C s 51 -2.869891 2 C s
48 -2.342816 2 C px 358 -2.309767 16 C s
Vector 419 Occ=0.000000D+00 E= 4.432012D+00
MO Center= 2.4D-01, 6.0D-02, -5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.777640 4 C s 183 15.776439 8 C s
47 -10.447418 2 C s 329 7.646024 15 C s
222 -7.173996 10 C s 261 -7.161576 12 C s
125 -4.634378 6 C s 154 -4.634351 7 C s
300 -4.151838 14 C s 358 -4.154331 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439588D+00
MO Center= 1.0D+00, 4.0D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.484401 10 C s 261 -10.466893 12 C s
125 6.467213 6 C s 154 -6.468548 7 C s
86 -4.730231 4 C s 183 4.739506 8 C s
264 -4.168354 12 C pz 223 4.025298 10 C px
224 -3.921307 10 C py 262 -3.884646 12 C px
Vector 421 Occ=0.000000D+00 E= 4.458275D+00
MO Center= 1.5D+00, -3.5D-01, 4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.704927 15 C s 300 13.435702 14 C s
358 13.450627 16 C s 222 -6.542205 10 C s
261 -6.408356 12 C s 47 -3.805931 2 C s
330 3.654918 15 C px 360 -3.286836 16 C py
301 -3.098494 14 C px 51 -3.022120 2 C s
Vector 422 Occ=0.000000D+00 E= 4.462106D+00
MO Center= 8.8D-01, -4.6D-01, 5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.278396 4 C s 183 -14.205290 8 C s
261 -9.227691 12 C s 222 9.072582 10 C s
125 -8.408077 6 C s 154 8.387550 7 C s
304 -5.931791 14 C s 362 5.886515 16 C s
185 4.126780 8 C py 82 -4.026908 4 C s
Vector 423 Occ=0.000000D+00 E= 4.499210D+00
MO Center= 9.2D-02, 8.8D-02, -9.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.093941 10 C s 261 -17.081258 12 C s
86 10.662719 4 C s 183 -10.672915 8 C s
125 10.115858 6 C s 154 -10.110225 7 C s
304 -5.902313 14 C s 362 5.906908 16 C s
262 5.337962 12 C px 223 -5.095272 10 C px
Vector 424 Occ=0.000000D+00 E= 4.517998D+00
MO Center= 6.4D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.091577 6 C s 154 -11.072726 7 C s
300 5.986145 14 C s 358 -5.926543 16 C s
86 -5.407384 4 C s 183 5.431360 8 C s
362 -3.451351 16 C s 304 3.432821 14 C s
127 3.385504 6 C py 157 3.255133 7 C pz
Vector 425 Occ=0.000000D+00 E= 4.527789D+00
MO Center= 2.6D-01, 9.5D-02, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.087371 2 C s 125 -5.312781 6 C s
154 -5.312267 7 C s 48 3.982790 2 C px
300 -3.419197 14 C s 358 -3.428547 16 C s
129 -3.253319 6 C s 158 -3.253006 7 C s
43 -2.550081 2 C s 51 2.524495 2 C s
Vector 426 Occ=0.000000D+00 E= 4.536965D+00
MO Center= 4.2D-01, -8.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.045055 2 C s 222 6.754010 10 C s
261 6.743127 12 C s 300 -6.688179 14 C s
358 -6.715120 16 C s 86 -5.265164 4 C s
183 -5.230705 8 C s 329 5.217088 15 C s
333 4.828887 15 C s 129 -3.759670 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567899D+00
MO Center= 5.1D-01, 4.1D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.827409 10 C s 261 -7.840102 12 C s
300 -5.609450 14 C s 358 5.620877 16 C s
125 5.507919 6 C s 154 -5.506153 7 C s
262 4.756861 12 C px 223 -4.671576 10 C px
185 -3.262479 8 C py 89 -3.034417 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.609462D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.653266 6 C s 154 -7.646660 7 C s
86 -3.706705 4 C s 107 3.694124 5 H s
183 3.698283 8 C s 204 -3.698254 9 H s
104 -2.447080 4 C dyz 127 2.434737 6 C py
157 2.419929 7 C pz 304 2.216099 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634934D+00
MO Center= 3.2D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.505082 4 C s 183 6.516677 8 C s
51 6.194855 2 C s 6 -5.853977 1 Cl s
300 4.556702 14 C s 358 4.555538 16 C s
222 -3.992725 10 C s 261 -3.990989 12 C s
329 -3.409474 15 C s 82 -3.342360 4 C s
Vector 430 Occ=0.000000D+00 E= 4.703233D+00
MO Center= 6.9D-01, -2.3D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.385151 10 C s 261 -9.386898 12 C s
125 -8.274659 6 C s 154 8.276422 7 C s
86 5.808848 4 C s 183 -5.790393 8 C s
300 -5.102170 14 C s 358 5.102439 16 C s
264 -4.539549 12 C pz 224 -4.420976 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713624D+00
MO Center= -9.6D-02, -1.3D-02, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.243261 1 Cl s 51 -8.081505 2 C s
47 6.165470 2 C s 129 3.749114 6 C s
329 -3.763262 15 C s 158 3.743671 7 C s
22 -3.707117 1 Cl s 333 3.510110 15 C s
5 3.459263 1 Cl s 32 -3.310573 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754699D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.187319 5 H s 204 -5.190293 9 H s
104 -3.726898 4 C dyz 200 3.153356 8 C dyy
201 3.061193 8 C dyz 105 -2.763661 4 C dzz
300 2.657206 14 C s 358 -2.666380 16 C s
125 2.181190 6 C s 154 -2.180333 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756809D+00
MO Center= -6.6D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.490785 1 Cl s 86 5.410183 4 C s
183 5.418516 8 C s 226 4.830211 10 C s
265 4.829802 12 C s 51 -4.637076 2 C s
300 4.567161 14 C s 358 4.559756 16 C s
5 4.389983 1 Cl s 22 -3.919441 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850189D+00
MO Center= 1.0D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.182745 4 C s 183 9.181100 8 C s
222 -4.326442 10 C s 261 -4.329778 12 C s
82 -3.580538 4 C s 179 -3.580929 8 C s
185 -3.420776 8 C py 89 3.269544 4 C pz
129 -2.432740 6 C s 158 -2.432632 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945199D+00
MO Center= 9.4D-01, -3.6D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.049803 10 C s 261 -5.056946 12 C s
129 4.154309 6 C s 158 -4.162950 7 C s
90 4.042288 4 C s 187 -4.036990 8 C s
125 -3.950858 6 C s 154 3.956415 7 C s
226 -3.352609 10 C s 265 3.357350 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960344D+00
MO Center= -1.3D-01, 9.7D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.046755 6 C s 158 4.037080 7 C s
226 -2.933363 10 C s 265 -2.926346 12 C s
333 2.435780 15 C s 125 -2.359347 6 C s
154 -2.348328 7 C s 51 -2.297805 2 C s
90 -2.201921 4 C s 187 -2.210496 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035655D+00
MO Center= 5.8D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.387468 10 C s 261 5.387967 12 C s
51 4.401240 2 C s 218 -3.036973 10 C s
257 -3.036903 12 C s 226 -2.596003 10 C s
265 -2.595466 12 C s 52 2.540154 2 C px
280 -2.116642 12 C dzz 47 -2.098261 2 C s
Vector 438 Occ=0.000000D+00 E= 5.072024D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.944159 6 C s 154 -2.943358 7 C s
222 2.705597 10 C s 261 -2.703188 12 C s
227 -2.075139 10 C px 266 2.071748 12 C px
86 1.368148 4 C s 183 -1.371407 8 C s
121 -1.360782 6 C s 150 1.360923 7 C s
Vector 439 Occ=0.000000D+00 E= 5.128706D+00
MO Center= 1.4D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.670421 4 C s 183 5.668514 8 C s
47 -3.957227 2 C s 51 3.214864 2 C s
300 -2.880710 14 C s 358 -2.881271 16 C s
333 2.427808 15 C s 226 -2.290566 10 C s
265 -2.290156 12 C s 82 -2.023669 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143190D+00
MO Center= 1.5D+00, -7.1D-01, 8.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.708740 15 C s 300 4.592553 14 C s
358 4.590883 16 C s 47 -4.019779 2 C s
325 2.212213 15 C s 333 2.042261 15 C s
222 -1.898888 10 C s 261 -1.894244 12 C s
296 -1.665433 14 C s 354 -1.664458 16 C s
Vector 441 Occ=0.000000D+00 E= 5.169024D+00
MO Center= -2.3D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.821932 4 C s 183 7.821564 8 C s
47 -5.050142 2 C s 222 -4.850754 10 C s
261 -4.852081 12 C s 82 -2.609707 4 C s
179 -2.609274 8 C s 218 1.990768 10 C s
257 1.991287 12 C s 200 -1.698698 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.213828D+00
MO Center= 1.1D+00, -2.4D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.727821 15 C s 222 4.653851 10 C s
261 4.655148 12 C s 300 -4.319979 14 C s
358 -4.324186 16 C s 226 -2.938302 10 C s
265 -2.937945 12 C s 51 2.729625 2 C s
218 -1.911758 10 C s 257 -1.912007 12 C s
Vector 443 Occ=0.000000D+00 E= 5.230984D+00
MO Center= 8.9D-01, 2.3D-02, 1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.688966 10 C s 261 -7.694698 12 C s
125 5.767994 6 C s 154 -5.766090 7 C s
218 -2.511796 10 C s 257 2.513854 12 C s
300 2.334477 14 C s 358 -2.321357 16 C s
275 2.051487 12 C dxx 236 -2.026317 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237686D+00
MO Center= 2.2D+00, -4.7D-02, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.134614 6 C s 154 -3.135783 7 C s
86 -2.326423 4 C s 183 2.323398 8 C s
300 2.260435 14 C s 358 -2.260661 16 C s
264 1.437390 12 C pz 224 1.326979 10 C py
296 -1.163841 14 C s 302 1.167454 14 C py
Vector 445 Occ=0.000000D+00 E= 5.267215D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.251876 15 C s 300 -4.424518 14 C s
358 -4.422494 16 C s 330 -2.227266 15 C px
325 -1.838097 15 C s 439 1.613941 23 H s
334 1.532215 15 C px 301 1.420684 14 C px
359 1.393408 16 C px 449 -1.344004 24 H s
Vector 446 Occ=0.000000D+00 E= 5.302036D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.909300 6 C s 154 4.911403 7 C s
86 4.463083 4 C s 183 -4.466558 8 C s
155 2.701653 7 C px 126 -2.669070 6 C px
358 2.418694 16 C s 300 -2.404592 14 C s
379 1.914208 17 H s 399 -1.914714 19 H s
Vector 447 Occ=0.000000D+00 E= 5.406661D+00
MO Center= -5.2D-02, 6.0D-04, -2.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.973230 4 C s 183 -9.974641 8 C s
125 -7.097517 6 C s 154 7.097972 7 C s
222 6.890254 10 C s 261 -6.889535 12 C s
304 -4.760142 14 C s 362 4.760790 16 C s
82 -4.414804 4 C s 179 4.415062 8 C s
Vector 448 Occ=0.000000D+00 E= 8.913929D+00
MO Center= 8.8D-01, -1.6D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.765366 4 C s 183 -6.764026 8 C s
47 6.187055 2 C s 300 3.570777 14 C s
358 3.570880 16 C s 125 3.070209 6 C s
154 3.066603 7 C s 296 2.743367 14 C s
354 2.743257 16 C s 329 2.262381 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917280D+00
MO Center= -5.2D-01, 5.3D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.635326 2 C s 51 -5.725186 2 C s
43 4.775808 2 C s 66 -3.056159 2 C dzz
64 -3.039444 2 C dyy 61 -3.022997 2 C dxx
58 -2.918381 2 C dyy 60 -2.920377 2 C dzz
300 -2.921198 14 C s 358 -2.920007 16 C s
Vector 450 Occ=0.000000D+00 E= 8.918604D+00
MO Center= 8.4D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.143816 6 C s 154 -7.143446 7 C s
300 6.355232 14 C s 358 -6.354188 16 C s
222 3.651607 10 C s 261 -3.648875 12 C s
296 2.565738 14 C s 354 -2.567151 16 C s
121 2.060769 6 C s 150 -2.060896 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936698D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881790 15 C s 300 -4.975222 14 C s
358 -4.980300 16 C s 325 4.097593 15 C s
51 -3.311499 2 C s 343 -3.170192 15 C dxx
346 -2.823459 15 C dyy 348 -2.832003 15 C dzz
337 -2.696393 15 C dxx 340 -2.668564 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956836D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.791479 10 C s 261 -7.775349 12 C s
300 -4.501761 14 C s 358 4.488185 16 C s
125 4.335927 6 C s 154 -4.322796 7 C s
183 -3.241674 8 C s 86 3.208190 4 C s
296 -2.668574 14 C s 354 2.661957 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958719D+00
MO Center= 3.1D-01, -9.2D-03, 2.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.174287 4 C s 183 9.157352 8 C s
261 -4.644430 12 C s 222 -4.613347 10 C s
125 -3.696609 6 C s 154 -3.713998 7 C s
51 -3.592067 2 C s 300 3.368208 14 C s
358 3.381248 16 C s 200 -2.354187 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005195D+00
MO Center= 5.3D-01, 1.1D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 11.010125 10 C s 261 -11.016364 12 C s
300 4.193368 14 C s 358 -4.189018 16 C s
86 -3.583487 4 C s 183 3.595398 8 C s
241 -2.518889 10 C dzz 278 2.490526 12 C dyy
280 2.436086 12 C dzz 239 -2.407691 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014421D+00
MO Center= -1.0D-01, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.083980 6 C s 154 5.079555 7 C s
86 3.891382 4 C s 183 3.885821 8 C s
329 -3.899752 15 C s 121 3.160509 6 C s
150 3.155906 7 C s 51 -3.080162 2 C s
222 -2.979891 10 C s 261 -2.954869 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046346D+00
MO Center= -2.3D-01, 7.4D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.087307 4 C s 183 -15.093983 8 C s
222 9.098764 10 C s 261 -9.102098 12 C s
125 -8.070746 6 C s 154 8.073123 7 C s
304 -6.533820 14 C s 362 6.535028 16 C s
105 -3.129809 4 C dzz 200 3.145432 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100739D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.707403 10 C s 261 6.705642 12 C s
226 -5.093701 10 C s 265 -5.093778 12 C s
86 4.462752 4 C s 183 4.453412 8 C s
333 3.471335 15 C s 329 3.454017 15 C s
280 -2.320600 12 C dzz 218 2.281439 10 C s
Vector 458 Occ=0.000000D+00 E= 1.446650D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.285354 1 Cl s 51 -4.942397 2 C s
5 4.724935 1 Cl s 3 -3.144964 1 Cl s
26 -2.690855 1 Cl dxx 29 -2.687647 1 Cl dyy
31 -2.687152 1 Cl dzz 226 2.508417 10 C s
265 2.508455 12 C s 35 -2.334032 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623138D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.199419 4 C s 183 -4.199465 8 C s
11 2.607958 1 Cl py 8 2.590700 1 Cl py
12 2.286934 1 Cl pz 9 2.271800 1 Cl pz
222 2.118380 10 C s 261 -2.118410 12 C s
14 -1.879204 1 Cl py 185 1.787915 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642225D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.899546 2 C s 9 -2.540536 1 Cl pz
12 -2.553195 1 Cl pz 8 2.254344 1 Cl py
11 2.265549 1 Cl py 15 1.864224 1 Cl pz
14 -1.654652 1 Cl py 43 -1.528377 2 C s
226 -1.171719 10 C s 265 -1.171810 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784945D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.782748 2 C s 7 -3.562401 1 Cl px
10 -3.534989 1 Cl px 13 2.879410 1 Cl px
51 -2.771208 2 C s 22 2.734965 1 Cl s
16 -2.360401 1 Cl px 86 -2.351014 4 C s
183 -2.350933 8 C s 6 -2.024110 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556427D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.737034 14 C s 358 5.738011 16 C s
329 4.312836 15 C s 226 -3.510505 10 C s
265 -3.510842 12 C s 47 3.434529 2 C s
129 3.358812 6 C s 158 3.359386 7 C s
296 3.278965 14 C s 354 3.279518 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582936D+01
MO Center= 1.7D+00, -5.7D-01, 7.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.196313 15 C s 300 -4.355412 14 C s
358 -4.358386 16 C s 321 -3.603214 15 C s
333 -3.452583 15 C s 325 3.399874 15 C s
343 -2.980285 15 C dxx 346 -2.899752 15 C dyy
348 -2.888261 15 C dzz 125 -2.339056 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592237D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.679404 14 C s 358 -7.676053 16 C s
125 3.384474 6 C s 154 -3.380936 7 C s
222 -3.016999 10 C s 261 3.012580 12 C s
296 2.781925 14 C s 354 -2.781693 16 C s
292 -2.732716 14 C s 350 2.732162 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603127D+01
MO Center= -7.4D-01, -2.5D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.924876 6 C s 154 5.921674 7 C s
51 5.884368 2 C s 47 -5.084852 2 C s
86 -3.682717 4 C s 183 -3.682674 8 C s
22 -3.035714 1 Cl s 43 -2.952140 2 C s
121 2.713143 6 C s 150 2.710994 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612687D+01
MO Center= 2.6D-01, -4.5D-01, 5.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.543851 6 C s 154 -5.555596 7 C s
222 -5.172760 10 C s 261 5.165798 12 C s
300 -4.942515 14 C s 358 4.943350 16 C s
121 2.771957 6 C s 150 -2.776613 7 C s
86 2.552840 4 C s 183 -2.550582 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625445D+01
MO Center= -4.6D-01, 5.8D-02, -8.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.806435 2 C s 47 8.450304 2 C s
125 5.421109 6 C s 154 5.421440 7 C s
43 4.230761 2 C s 86 -3.539704 4 C s
183 -3.544916 8 C s 39 -3.352162 2 C s
226 2.938299 10 C s 265 2.937440 12 C s
Vector 468 Occ=0.000000D+00 E= 3.643777D+01
MO Center= 4.8D-01, 2.4D-02, -8.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.081456 10 C s 261 -6.091092 12 C s
125 6.031205 6 C s 154 -6.032378 7 C s
86 -3.770204 4 C s 183 3.760142 8 C s
218 3.041101 10 C s 257 -3.045833 12 C s
214 -2.599459 10 C s 253 2.603444 12 C s
Vector 469 Occ=0.000000D+00 E= 3.651955D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.621046 10 C s 261 6.616151 12 C s
226 -4.059013 10 C s 265 -4.058279 12 C s
218 3.556413 10 C s 257 3.552585 12 C s
329 3.398706 15 C s 214 -2.839687 10 C s
253 -2.836654 12 C s 333 2.600902 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661738D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.524380 4 C s 183 -5.525246 8 C s
47 5.090275 2 C s 51 3.040929 2 C s
82 -2.982675 4 C s 179 -2.979845 8 C s
78 2.484461 4 C s 175 2.482995 8 C s
222 2.301717 10 C s 261 2.306829 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684280D+01
MO Center= 2.8D-02, 1.6D-01, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.232192 4 C s 179 -4.234856 8 C s
222 3.259877 10 C s 261 -3.259239 12 C s
86 2.875464 4 C s 183 -2.880446 8 C s
189 -2.866886 8 C py 78 -2.789486 4 C s
93 -2.790777 4 C pz 175 2.791702 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214448D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768065 1 Cl s
1 -1.555373 1 Cl s 6 1.408631 1 Cl s
51 -1.135919 2 C s 5 1.055922 1 Cl s
4 0.764925 1 Cl s 26 -0.635643 1 Cl dxx
29 -0.635149 1 Cl dyy 31 -0.635052 1 Cl dzz
center of mass
--------------
x = -0.16531622 y = 0.04123806 z = -0.05396758
moments of inertia (a.u.)
------------------
989.884413738638 319.591937600777 -432.669935144828
319.591937600777 2560.682812515623 41.381367418049
-432.669935144828 41.381367418049 2519.356073680337
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972797 0.401163 0.401163 0.170471
1 0 1 0 -0.057659 0.283144 0.283144 -0.623947
1 0 0 1 0.107278 -0.311588 -0.311588 0.730454
2 2 0 0 -59.937290 -582.278815 -582.278815 1104.620341
2 1 1 0 1.390386 82.762655 82.762655 -164.134924
2 1 0 1 -1.781626 -112.128284 -112.128284 222.474942
2 0 2 0 -55.303973 -173.175589 -173.175589 291.047206
2 0 1 1 0.006091 10.227804 10.227804 -20.449516
2 0 0 2 -55.433413 -183.751963 -183.751963 312.070512
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302931 1.161976 -1.551548 0.000092 -0.000047 0.000058
2 C -1.905019 1.278061 -1.538944 -0.000007 0.000134 -0.000152
3 H -1.406249 2.603377 -3.029148 -0.000015 -0.000070 0.000081
4 C -0.603303 -1.290053 -1.794879 -0.000150 -0.000229 0.000100
5 H -1.078499 -2.353734 -3.491768 0.000113 0.000072 -0.000115
6 C -1.349385 -2.595460 0.680023 -0.000227 0.000006 0.000043
7 C -1.431776 -0.393714 2.610470 -0.000279 -0.000023 -0.000028
8 C -0.723393 1.919964 1.019741 -0.000134 -0.000125 0.000226
9 H -1.305737 3.718874 1.833045 0.000118 0.000103 -0.000075
10 C 2.081709 1.844020 0.232564 -0.000043 0.000103 0.000153
11 H 2.534075 3.637173 -0.682825 0.000059 0.000025 -0.000090
12 C 2.165030 -0.381827 -1.718672 -0.000033 -0.000179 -0.000023
13 H 2.658932 0.311074 -3.598563 0.000060 0.000092 -0.000035
14 C 4.206256 -2.212314 -0.775681 0.000261 -0.000017 0.000106
15 C 4.618233 -1.600358 2.022939 -0.000255 -0.000066 0.000068
16 C 4.077511 1.234162 2.245419 0.000271 -0.000098 0.000043
17 H -0.020185 -4.079796 1.197346 0.000083 0.000231 -0.000146
18 H -3.201140 -3.477131 0.490753 -0.000043 -0.000120 0.000030
19 H -0.147968 -0.657393 4.197925 0.000093 0.000112 -0.000250
20 H -3.324702 -0.170004 3.390801 -0.000042 -0.000013 0.000134
21 H 5.951768 -1.858254 -1.821177 -0.000020 0.000081 -0.000001
22 H 3.717901 -4.191215 -1.097905 -0.000058 0.000004 -0.000008
23 H 6.521491 -2.082976 2.654651 0.000051 0.000018 -0.000018
24 H 3.314310 -2.679969 3.199048 0.000179 0.000021 -0.000011
25 H 5.796508 2.297404 1.821423 -0.000017 -0.000015 -0.000083
26 H 3.494629 1.790152 4.145287 -0.000059 0.000002 -0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.30 | 370.28 |
----------------------------------------
| WALL | 0.30 | 370.47 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -849.81372269 -1.7D-05 0.00017 0.00004 0.00938 0.03062 16719.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.79916 -0.00009
2 Stretch 2 3 1.08783 -0.00011
3 Stretch 2 4 1.52960 0.00004
4 Stretch 2 8 1.52960 0.00004
5 Stretch 4 5 1.08921 0.00003
6 Stretch 4 6 1.53241 -0.00006
7 Stretch 4 12 1.54229 0.00017
8 Stretch 6 7 1.55015 0.00004
9 Stretch 6 17 1.08934 -0.00015
10 Stretch 6 18 1.08992 0.00009
11 Stretch 7 8 1.53236 -0.00007
12 Stretch 7 19 1.08935 -0.00015
13 Stretch 7 20 1.08992 0.00009
14 Stretch 8 9 1.08921 0.00003
15 Stretch 8 10 1.54226 0.00017
16 Stretch 10 11 1.09195 0.00007
17 Stretch 10 12 1.56700 -0.00000
18 Stretch 10 16 1.53432 0.00014
19 Stretch 12 13 1.09196 0.00008
20 Stretch 12 14 1.53430 0.00013
21 Stretch 14 15 1.53155 -0.00001
22 Stretch 14 21 1.09288 -0.00000
23 Stretch 14 22 1.09200 0.00001
24 Stretch 15 16 1.53154 -0.00002
25 Stretch 15 23 1.09149 0.00004
26 Stretch 15 24 1.09080 -0.00013
27 Stretch 16 25 1.09288 -0.00001
28 Stretch 16 26 1.09200 0.00001
29 Bend 1 2 3 105.17741 0.00002
30 Bend 1 2 4 114.79730 -0.00001
31 Bend 1 2 8 114.79768 -0.00001
32 Bend 2 4 5 115.35067 0.00001
33 Bend 2 4 6 102.05252 -0.00003
34 Bend 2 4 12 98.54427 -0.00000
35 Bend 2 8 7 102.05394 -0.00003
36 Bend 2 8 9 115.35312 0.00001
37 Bend 2 8 10 98.54474 -0.00000
38 Bend 3 2 4 113.53685 -0.00001
39 Bend 3 2 8 113.53656 -0.00001
40 Bend 4 2 8 95.25471 0.00001
41 Bend 4 6 7 103.39351 0.00002
42 Bend 4 6 17 111.92924 -0.00009
43 Bend 4 6 18 110.24682 0.00005
44 Bend 4 12 10 102.98765 -0.00000
45 Bend 4 12 13 107.94872 -0.00002
46 Bend 4 12 14 118.71636 0.00008
47 Bend 5 4 6 114.33917 0.00004
48 Bend 5 4 12 113.69587 -0.00004
49 Bend 6 4 12 111.27516 0.00001
50 Bend 6 7 8 103.39382 0.00002
51 Bend 6 7 19 113.22678 0.00000
52 Bend 6 7 20 110.92592 0.00001
53 Bend 7 6 17 113.23538 0.00001
54 Bend 7 6 18 110.91695 0.00000
55 Bend 7 8 9 114.33224 0.00003
56 Bend 7 8 10 111.28473 0.00002
57 Bend 8 7 19 111.92527 -0.00009
58 Bend 8 7 20 110.25317 0.00005
59 Bend 8 10 11 107.94916 -0.00002
60 Bend 8 10 12 102.98195 -0.00000
61 Bend 8 10 16 118.71745 0.00008
62 Bend 9 8 10 113.69101 -0.00004
63 Bend 10 12 13 110.77109 0.00000
64 Bend 10 12 14 106.26349 -0.00004
65 Bend 10 16 15 106.33401 0.00006
66 Bend 10 16 25 108.79168 -0.00004
67 Bend 10 16 26 112.83296 -0.00002
68 Bend 11 10 12 110.77608 0.00000
69 Bend 11 10 16 109.86747 -0.00002
70 Bend 12 10 16 106.25875 -0.00005
71 Bend 12 14 15 106.33289 0.00006
72 Bend 12 14 21 108.79263 -0.00004
73 Bend 12 14 22 112.83213 -0.00003
74 Bend 13 12 14 109.86373 -0.00002
75 Bend 14 15 16 104.76284 -0.00003
76 Bend 14 15 23 112.21142 -0.00000
77 Bend 14 15 24 110.54436 0.00003
78 Bend 15 14 21 109.44829 -0.00002
79 Bend 15 14 22 112.79538 -0.00001
80 Bend 15 16 25 109.44629 -0.00002
81 Bend 15 16 26 112.79394 -0.00001
82 Bend 16 15 23 112.21056 -0.00000
83 Bend 16 15 24 110.54281 0.00003
84 Bend 17 6 18 107.15468 0.00002
85 Bend 19 7 20 107.15227 0.00002
86 Bend 21 14 22 106.58106 0.00003
87 Bend 23 15 24 106.64280 -0.00002
88 Bend 25 16 26 106.58334 0.00003
89 Torsion 1 2 4 5 58.30676 0.00004
90 Torsion 1 2 4 6 -66.26876 0.00001
91 Torsion 1 2 4 12 179.69787 0.00000
92 Torsion 1 2 8 7 66.26650 -0.00001
93 Torsion 1 2 8 9 -58.30280 -0.00004
94 Torsion 1 2 8 10 -179.68952 -0.00000
95 Torsion 2 4 6 7 -34.16657 0.00000
96 Torsion 2 4 6 17 -156.37716 0.00003
97 Torsion 2 4 6 18 84.45325 0.00003
98 Torsion 2 4 12 10 36.73576 -0.00000
99 Torsion 2 4 12 13 -80.47568 0.00001
100 Torsion 2 4 12 14 153.74093 -0.00001
101 Torsion 2 8 7 6 34.16889 0.00000
102 Torsion 2 8 7 19 156.36720 -0.00003
103 Torsion 2 8 7 20 -84.46456 -0.00004
104 Torsion 2 8 10 11 80.46258 -0.00001
105 Torsion 2 8 10 12 -36.75196 -0.00000
106 Torsion 2 8 10 16 -153.74758 0.00002
107 Torsion 3 2 4 5 -62.74493 0.00003
108 Torsion 3 2 4 6 172.67955 -0.00001
109 Torsion 3 2 4 12 58.64618 -0.00001
110 Torsion 3 2 8 7 -172.68175 0.00000
111 Torsion 3 2 8 9 62.74895 -0.00003
112 Torsion 3 2 8 10 -58.63777 0.00002
113 Torsion 4 2 8 7 -54.16118 -0.00000
114 Torsion 4 2 8 9 -178.73049 -0.00003
115 Torsion 4 2 8 10 59.88279 0.00001
116 Torsion 4 6 7 8 -0.00121 -0.00000
117 Torsion 4 6 7 19 -121.32543 0.00010
118 Torsion 4 6 7 20 118.16482 0.00007
119 Torsion 4 12 10 8 0.00976 0.00000
120 Torsion 4 12 10 11 -115.18610 0.00002
121 Torsion 4 12 10 16 125.52144 0.00007
122 Torsion 4 12 14 15 -96.22516 -0.00001
123 Torsion 4 12 14 21 145.98605 0.00000
124 Torsion 4 12 14 22 27.92999 0.00001
125 Torsion 5 4 2 8 178.73474 0.00003
126 Torsion 5 4 6 7 -159.41317 -0.00002
127 Torsion 5 4 6 17 78.37624 0.00001
128 Torsion 5 4 6 18 -40.79335 0.00002
129 Torsion 5 4 12 10 159.33529 -0.00001
130 Torsion 5 4 12 13 42.12385 0.00000
131 Torsion 5 4 12 14 -83.65953 -0.00002
132 Torsion 6 4 2 8 54.15922 0.00000
133 Torsion 6 4 12 10 -69.82882 0.00002
134 Torsion 6 4 12 13 172.95974 0.00003
135 Torsion 6 4 12 14 47.17635 0.00001
136 Torsion 6 7 8 9 159.41551 0.00002
137 Torsion 6 7 8 10 -70.08648 0.00001
138 Torsion 7 6 4 12 70.08457 -0.00001
139 Torsion 7 8 10 11 -172.96845 -0.00003
140 Torsion 7 8 10 12 69.81702 -0.00002
141 Torsion 7 8 10 16 -47.17861 -0.00001
142 Torsion 8 2 4 12 -59.87415 -0.00001
143 Torsion 8 7 6 17 121.33228 -0.00010
144 Torsion 8 7 6 18 -118.15538 -0.00007
145 Torsion 8 10 12 13 115.20595 -0.00002
146 Torsion 8 10 12 14 -125.50598 -0.00007
147 Torsion 8 10 16 15 96.20540 0.00000
148 Torsion 8 10 16 25 -146.00804 -0.00001
149 Torsion 8 10 16 26 -27.94926 -0.00001
150 Torsion 9 8 7 19 -78.38618 -0.00001
151 Torsion 9 8 7 20 40.78205 -0.00002
152 Torsion 9 8 10 11 -42.13791 -0.00000
153 Torsion 9 8 10 12 -159.35245 0.00000
154 Torsion 9 8 10 16 83.65193 0.00002
155 Torsion 10 8 7 19 52.11183 -0.00002
156 Torsion 10 8 7 20 171.28007 -0.00003
157 Torsion 10 12 14 15 19.03731 0.00000
158 Torsion 10 12 14 21 -98.75149 0.00001
159 Torsion 10 12 14 22 143.19245 0.00002
160 Torsion 10 16 15 14 30.87415 0.00000
161 Torsion 10 16 15 23 152.87001 -0.00002
162 Torsion 10 16 15 24 -88.22400 -0.00003
163 Torsion 11 10 12 13 0.01009 0.00000
164 Torsion 11 10 12 14 119.29817 -0.00005
165 Torsion 11 10 16 15 -138.93197 0.00003
166 Torsion 11 10 16 25 -21.14541 0.00002
167 Torsion 11 10 16 26 96.91337 0.00001
168 Torsion 12 4 6 17 -52.12602 0.00002
169 Torsion 12 4 6 18 -171.29561 0.00002
170 Torsion 12 10 16 15 -19.04689 -0.00001
171 Torsion 12 10 16 25 98.73967 -0.00002
172 Torsion 12 10 16 26 -143.20155 -0.00002
173 Torsion 12 14 15 16 -30.86989 -0.00000
174 Torsion 12 14 15 23 -152.86519 0.00002
175 Torsion 12 14 15 24 88.22721 0.00003
176 Torsion 13 12 10 16 -119.28237 0.00005
177 Torsion 13 12 14 15 138.91716 -0.00003
178 Torsion 13 12 14 21 21.12837 -0.00002
179 Torsion 13 12 14 22 -96.92769 -0.00001
180 Torsion 14 12 10 16 0.00570 -0.00000
181 Torsion 14 15 16 25 -86.47778 0.00003
182 Torsion 14 15 16 26 155.05299 0.00001
183 Torsion 16 15 14 21 86.48357 -0.00003
184 Torsion 16 15 14 22 -155.04781 -0.00001
185 Torsion 17 6 7 19 0.00806 0.00000
186 Torsion 17 6 7 20 -120.50169 -0.00003
187 Torsion 18 6 7 19 120.52040 0.00003
188 Torsion 18 6 7 20 0.01066 0.00000
189 Torsion 21 14 15 23 -35.51173 -0.00000
190 Torsion 21 14 15 24 -154.41933 0.00000
191 Torsion 22 14 15 23 82.95689 0.00002
192 Torsion 22 14 15 24 -35.95071 0.00002
193 Torsion 23 15 16 25 35.51808 0.00000
194 Torsion 23 15 16 26 -82.95115 -0.00002
195 Torsion 24 15 16 25 154.42407 -0.00000
196 Torsion 24 15 16 26 35.95484 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09715E-06
Largest S eigenvalue : 8.27429E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.96D-06 8.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 16720.9
Time prior to 1st pass: 16720.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137243497 -1.62D+03 1.53D-05 9.12D-06 16887.5
d= 0,ls=0.0,diis 2 -849.8137256172 -1.27D-06 3.19D-06 3.66D-07 17054.2
d= 0,ls=0.0,diis 3 -849.8137256081 9.13D-09 1.69D-06 5.17D-07 17220.8
Total DFT energy = -849.813725608093
One electron energy = -2686.700409960257
Coulomb energy = 1156.510858224232
Exchange-Corr. energy = -87.709158966629
Nuclear repulsion energy = 768.084985094561
Numeric. integr. density = 91.999908432812
Total iterative time = 499.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028070D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565265 2 C s 39 0.454929 2 C s
51 -0.051620 2 C s 47 0.048998 2 C s
43 0.029115 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023318D+01
MO Center= -3.4D-01, -2.0D-02, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.441268 4 C s 78 0.354964 4 C s
174 -0.352746 8 C s 175 -0.283742 8 C s
261 0.048499 12 C s 222 -0.042581 10 C s
125 0.040568 6 C s 82 0.039376 4 C s
154 -0.038733 7 C s 86 -0.037312 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023317D+01
MO Center= -3.6D-01, 3.5D-01, -4.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.441243 8 C s 175 0.355002 8 C s
77 0.352716 4 C s 78 0.283790 4 C s
179 0.037053 8 C s 222 0.031610 10 C s
51 -0.030887 2 C s 82 0.029095 4 C s
Vector 5 Occ=2.000000D+00 E=-1.022985D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.400836 10 C s 252 0.398015 12 C s
214 0.322469 10 C s 253 0.320199 12 C s
218 0.026563 10 C s 257 0.026375 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022964D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.400872 12 C s 213 0.398050 10 C s
253 -0.322523 12 C s 214 0.320252 10 C s
86 -0.053330 4 C s 183 0.053247 8 C s
257 -0.027408 12 C s 218 0.027220 10 C s
Vector 7 Occ=2.000000D+00 E=-1.022010D+01
MO Center= 2.2D+00, -1.1D-01, 5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.429562 16 C s 291 0.360391 14 C s
350 0.345841 16 C s 292 0.290170 14 C s
320 0.070428 15 C s 321 0.056729 15 C s
358 0.040503 16 C s 300 0.033193 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022009D+01
MO Center= 2.2D+00, -4.1D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.432426 14 C s 349 -0.363808 16 C s
292 0.348036 14 C s 350 -0.292790 16 C s
300 0.045256 14 C s 358 -0.038850 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021868D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560743 15 C s 321 0.451371 15 C s
329 0.057491 15 C s 291 -0.050069 14 C s
349 -0.050008 16 C s 292 -0.040295 14 C s
350 -0.040246 16 C s 51 -0.029097 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021764D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.400385 6 C s 145 0.398875 7 C s
117 0.322202 6 C s 146 0.320987 7 C s
125 0.046545 6 C s 154 0.046467 7 C s
86 -0.026909 4 C s 183 -0.026986 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021742D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.398909 6 C s 145 -0.400419 7 C s
117 0.321002 6 C s 146 -0.322217 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518488D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028705 1 Cl s 51 -0.025295 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254849D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230383 1 Cl px 10 0.330362 1 Cl px
13 0.054225 1 Cl px 8 0.032889 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245879D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925561 1 Cl py 9 0.811622 1 Cl pz
11 0.248451 1 Cl py 12 0.217866 1 Cl pz
14 0.039943 1 Cl py 15 0.035026 1 Cl pz
7 -0.034641 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245806D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926087 1 Cl pz 8 -0.811694 1 Cl py
12 0.248591 1 Cl pz 11 -0.217884 1 Cl py
15 0.039965 1 Cl pz 14 -0.035028 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333241D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234036 2 C s 5 0.196836 1 Cl s
82 0.182345 4 C s 179 0.182350 8 C s
218 0.146997 10 C s 257 0.146995 12 C s
121 0.114011 6 C s 150 0.114015 7 C s
4 -0.110110 1 Cl s 22 0.083750 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624405D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429150 1 Cl s 4 -0.238996 1 Cl s
43 0.161249 2 C s 325 -0.160076 15 C s
6 0.157666 1 Cl s 296 -0.155971 14 C s
354 -0.155970 16 C s 22 0.141420 1 Cl s
218 -0.132949 10 C s 257 -0.132953 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208154D-01
MO Center= -3.5D-01, -3.1D-02, 2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436395 1 Cl s 4 -0.240983 1 Cl s
325 0.169323 15 C s 6 0.159098 1 Cl s
296 0.148138 14 C s 354 0.148143 16 C s
121 -0.142349 6 C s 150 -0.142356 7 C s
3 -0.131303 1 Cl s 22 0.115204 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739380D-01
MO Center= 5.7D-01, 2.8D-02, -7.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200813 4 C s 179 -0.200817 8 C s
218 -0.173342 10 C s 257 0.173321 12 C s
296 0.162612 14 C s 354 -0.162595 16 C s
121 0.113830 6 C s 150 -0.113783 7 C s
86 0.101038 4 C s 183 -0.101041 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621360D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231025 6 C s 150 0.231060 7 C s
325 0.165267 15 C s 218 -0.152392 10 C s
257 -0.152418 12 C s 43 -0.111571 2 C s
117 -0.085673 6 C s 146 -0.085687 7 C s
5 0.083084 1 Cl s 296 0.070240 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073509D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246639 14 C s 354 -0.246648 16 C s
82 -0.150128 4 C s 179 0.150116 8 C s
86 -0.139597 4 C s 183 0.139594 8 C s
121 -0.138518 6 C s 150 0.138508 7 C s
292 -0.089366 14 C s 350 0.089369 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915152D-01
MO Center= 3.3D-01, 4.0D-02, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270630 2 C s 5 0.255816 1 Cl s
51 0.247560 2 C s 325 -0.230953 15 C s
218 0.165667 10 C s 257 0.165661 12 C s
226 -0.143963 10 C s 265 -0.143958 12 C s
4 -0.140651 1 Cl s 6 0.111782 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118552D-01
MO Center= 7.9D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225544 6 C s 150 -0.225530 7 C s
218 0.158847 10 C s 257 -0.158852 12 C s
296 0.100269 14 C s 354 -0.100252 16 C s
125 0.086153 6 C s 154 -0.086139 7 C s
117 -0.078575 6 C s 146 0.078570 7 C s
Vector 24 Occ=2.000000D+00 E=-5.925885D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238312 15 C s 296 -0.195279 14 C s
354 -0.195295 16 C s 43 -0.174603 2 C s
5 0.142536 1 Cl s 51 0.110614 2 C s
449 0.097095 24 H s 6 0.087128 1 Cl s
16 -0.086351 1 Cl px 4 -0.080952 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748616D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216641 2 C s 82 -0.188654 4 C s
179 -0.188676 8 C s 5 -0.114168 1 Cl s
68 0.102181 3 H s 86 -0.098955 4 C s
183 -0.098930 8 C s 333 -0.098678 15 C s
124 0.085877 6 C pz 67 0.083773 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375573D-01
MO Center= 2.6D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121462 8 C py 107 -0.115963 5 H s
204 -0.115827 9 H s 85 0.113091 4 C pz
220 -0.100003 10 C py 260 0.100309 12 C pz
153 -0.092552 7 C pz 123 0.091685 6 C py
46 0.086467 2 C pz 68 -0.086526 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334444D-01
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182842 10 C s 257 -0.182877 12 C s
86 0.143050 4 C s 183 -0.142986 8 C s
222 0.138841 10 C s 261 -0.138857 12 C s
82 0.113883 4 C s 179 -0.113969 8 C s
121 -0.105624 6 C s 150 0.105579 7 C s
Vector 28 Occ=2.000000D+00 E=-5.173182D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137833 2 C s 326 -0.099612 15 C px
68 0.094870 3 H s 122 0.093349 6 C px
151 0.093112 7 C px 226 -0.084317 10 C s
265 -0.084319 12 C s 439 -0.082305 23 H s
333 0.079866 15 C s 355 -0.076830 16 C px
Vector 29 Occ=2.000000D+00 E=-4.926637D-01
MO Center= 9.2D-01, -6.9D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130335 1 Cl px 22 0.119944 1 Cl s
52 0.116572 2 C px 129 0.113518 6 C s
158 0.113458 7 C s 298 0.103620 14 C py
6 -0.098712 1 Cl s 357 -0.097487 16 C pz
44 -0.091658 2 C px 5 -0.086496 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.568384D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134897 24 H s 51 -0.130590 2 C s
16 0.128108 1 Cl px 326 -0.104474 15 C px
22 0.099300 1 Cl s 328 0.098814 15 C pz
355 -0.092607 16 C px 448 0.091743 24 H s
327 -0.090518 15 C py 297 -0.088223 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476977D-01
MO Center= 1.0D+00, -6.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116777 10 C s 261 -0.116787 12 C s
419 0.109828 21 H s 459 -0.109808 25 H s
86 0.098713 4 C s 183 -0.098697 8 C s
297 0.098981 14 C px 355 -0.099159 16 C px
180 0.093095 8 C px 83 -0.092550 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345918D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.212342 1 Cl px 51 -0.154085 2 C s
151 0.147241 7 C px 122 0.146204 6 C px
44 -0.138018 2 C px 7 -0.135692 1 Cl px
22 0.135502 1 Cl s 6 -0.111695 1 Cl s
155 0.109088 7 C px 389 -0.108705 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949153D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183972 1 Cl px 326 0.164302 15 C px
52 0.145275 2 C px 439 0.141840 23 H s
22 0.139967 1 Cl s 330 0.128886 15 C px
7 -0.117598 1 Cl px 322 0.112744 15 C px
44 -0.108460 2 C px 438 0.102670 23 H s
Vector 34 Occ=2.000000D+00 E=-3.879891D-01
MO Center= 5.1D-01, -9.5D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.131983 10 C s 261 -0.132064 12 C s
182 0.123395 8 C pz 125 -0.121476 6 C s
154 0.121254 7 C s 86 0.120337 4 C s
183 -0.120604 8 C s 84 0.115611 4 C py
357 -0.106230 16 C pz 82 -0.097501 4 C s
Vector 35 Occ=2.000000D+00 E=-3.871404D-01
MO Center= -7.4D-01, -4.7D-02, 2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174979 7 C pz 123 0.173615 6 C py
16 -0.151045 1 Cl px 127 0.136137 6 C py
157 -0.135997 7 C pz 50 -0.128026 2 C pz
46 -0.121438 2 C pz 149 -0.115571 7 C pz
49 0.114423 2 C py 119 0.114672 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784614D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280667 4 C s 183 -0.280724 8 C s
185 0.200115 8 C py 89 0.185392 4 C pz
181 0.160056 8 C py 85 0.146270 4 C pz
222 0.133597 10 C s 261 -0.133634 12 C s
304 -0.133962 14 C s 362 0.133990 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683736D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156127 16 C px 297 0.154594 14 C px
86 0.123308 4 C s 183 -0.123250 8 C s
222 0.115588 10 C s 261 -0.115624 12 C s
122 0.104929 6 C px 125 -0.104667 6 C s
151 -0.104982 7 C px 154 0.104679 7 C s
Vector 38 Occ=2.000000D+00 E=-3.602112D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199494 7 C py 124 0.187601 6 C pz
16 0.130955 1 Cl px 148 -0.128532 7 C py
120 0.120489 6 C pz 156 -0.119115 7 C py
128 0.109723 6 C pz 123 0.098801 6 C py
85 -0.096910 4 C pz 181 0.093317 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535866D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186504 16 C py 327 -0.176962 15 C py
299 0.173227 14 C pz 328 -0.155076 15 C pz
360 0.128093 16 C py 352 0.122272 16 C py
86 -0.119103 4 C s 183 0.119110 8 C s
303 0.115620 14 C pz 298 0.114758 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433848D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147214 10 C pz 259 -0.141024 12 C py
299 -0.131174 14 C pz 328 0.123356 15 C pz
356 0.115472 16 C py 357 -0.112695 16 C pz
225 0.111140 10 C pz 327 -0.106363 15 C py
263 -0.105688 12 C py 332 0.096420 15 C pz
Vector 41 Occ=2.000000D+00 E=-3.401467D-01
MO Center= -3.9D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174611 1 Cl py 18 0.153000 1 Cl pz
86 0.135422 4 C s 183 -0.135456 8 C s
379 -0.135961 17 H s 399 0.135918 19 H s
20 0.107413 1 Cl py 122 -0.107244 6 C px
151 0.107058 7 C px 8 -0.106197 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289898D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154194 24 H s 51 0.152645 2 C s
419 -0.130659 21 H s 459 -0.130649 25 H s
326 0.123239 15 C px 16 -0.110575 1 Cl px
297 -0.110379 14 C px 355 -0.108540 16 C px
439 0.108196 23 H s 18 0.102889 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.196982D-01
MO Center= 6.4D-01, -2.8D-02, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141568 10 C py 260 -0.129128 12 C pz
259 -0.128142 12 C py 224 0.113138 10 C py
107 -0.111014 5 H s 204 -0.111043 9 H s
221 0.107336 10 C pz 180 0.105125 8 C px
264 -0.104666 12 C pz 83 0.101742 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055184D-01
MO Center= 4.2D-02, 6.2D-02, -6.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137551 11 H s 282 -0.137591 13 H s
17 0.114618 1 Cl py 182 0.108576 8 C pz
84 0.101972 4 C py 18 0.100845 1 Cl pz
389 0.099506 18 H s 409 -0.099529 20 H s
122 -0.093275 6 C px 151 0.093044 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011384D-01
MO Center= -2.2D+00, 5.5D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381304 1 Cl pz 17 -0.333837 1 Cl py
22 0.311993 1 Cl s 47 0.277007 2 C s
52 0.272722 2 C px 21 0.265408 1 Cl pz
9 -0.232459 1 Cl pz 20 -0.232452 1 Cl py
8 0.203442 1 Cl py 15 0.173585 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900273D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325915 1 Cl py 18 0.285817 1 Cl pz
20 0.227505 1 Cl py 21 0.199515 1 Cl pz
8 -0.195901 1 Cl py 9 -0.171799 1 Cl pz
14 0.145879 1 Cl py 83 -0.132820 4 C px
180 0.129725 8 C px 15 0.127931 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.279465D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.786701 15 C s 129 1.717779 6 C s
158 1.718020 7 C s 245 -1.162428 11 H s
284 -1.162479 13 H s 304 1.003700 14 C s
362 1.003939 16 C s 70 -0.913786 3 H s
109 -0.826588 5 H s 206 -0.826467 9 H s
Vector 48 Occ=0.000000D+00 E= 9.758459D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.214155 6 C s 158 3.213946 7 C s
333 3.005975 15 C s 226 -2.346202 10 C s
265 -2.345923 12 C s 70 1.506118 3 H s
441 -1.394343 23 H s 51 -1.321293 2 C s
90 -1.254665 4 C s 187 -1.254728 8 C s
Vector 49 Occ=0.000000D+00 E= 1.349281D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273560 23 H s 109 -1.475667 5 H s
206 -1.476081 9 H s 391 -1.481213 18 H s
411 -1.481425 20 H s 334 -1.461342 15 C px
70 -1.355032 3 H s 421 1.279478 21 H s
461 1.279335 25 H s 22 1.223359 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.482045D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.519151 14 C s 362 -2.519072 16 C s
189 -2.367483 8 C py 109 -2.300435 5 H s
206 2.300097 9 H s 93 -2.231672 4 C pz
431 -1.933375 22 H s 471 1.933151 26 H s
227 -1.706558 10 C px 266 1.641965 12 C px
Vector 51 Occ=0.000000D+00 E= 2.568564D-02
MO Center= -1.7D+00, -5.2D-02, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.344370 1 Cl s 51 -3.724037 2 C s
52 2.780935 2 C px 333 -2.286824 15 C s
391 -1.765894 18 H s 411 -1.765777 20 H s
23 1.602204 1 Cl px 90 -1.449799 4 C s
187 -1.449904 8 C s 421 -1.196789 21 H s
Vector 52 Occ=0.000000D+00 E= 3.228110D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.723486 3 H s 109 -2.248679 5 H s
206 -2.246092 9 H s 54 2.206687 2 C pz
451 2.049716 24 H s 189 2.008211 8 C py
53 -1.980019 2 C py 93 -1.938293 4 C pz
51 1.824464 2 C s 22 -1.814662 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300773D-02
MO Center= 7.2D-01, 9.6D-02, -7.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.218467 11 H s 284 -3.218409 13 H s
268 -2.566303 12 C pz 228 -2.428802 10 C py
391 1.948635 18 H s 411 -1.949219 20 H s
109 -1.912452 5 H s 206 1.915582 9 H s
92 -1.872237 4 C py 431 1.769305 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776555D-02
MO Center= 9.3D-01, -2.6D-02, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.911064 1 Cl s 52 5.310065 2 C px
441 -4.252485 23 H s 334 3.985195 15 C px
333 -3.028853 15 C s 70 -2.843850 3 H s
268 2.584493 12 C pz 245 2.570072 11 H s
284 2.570852 13 H s 109 -2.517069 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877049D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309304 5 H s 206 -3.309883 9 H s
421 -2.843891 21 H s 461 2.843235 25 H s
189 2.676719 8 C py 304 2.681259 14 C s
362 -2.680760 16 C s 391 2.575641 18 H s
411 -2.576061 20 H s 93 2.550570 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.240760D-02
MO Center= -7.6D-01, -2.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.336896 1 Cl s 52 3.664714 2 C px
441 2.001377 23 H s 391 1.859148 18 H s
411 1.857848 20 H s 23 1.510840 1 Cl px
431 -1.443165 22 H s 471 -1.443613 26 H s
245 -1.192193 11 H s 284 -1.193078 13 H s
Vector 57 Occ=0.000000D+00 E= 6.439078D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.510750 23 H s 70 4.375748 3 H s
421 4.338496 21 H s 461 4.340693 25 H s
245 -4.201648 11 H s 284 -4.199794 13 H s
334 3.453933 15 C px 51 -3.414858 2 C s
305 -2.897728 14 C px 363 -2.887209 16 C px
Vector 58 Occ=0.000000D+00 E= 6.659143D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.491299 18 H s 411 -5.490961 20 H s
159 -3.618675 7 C px 130 3.579389 6 C px
431 -3.525172 22 H s 471 3.525528 26 H s
421 3.277171 21 H s 461 -3.275943 25 H s
109 -3.167833 5 H s 206 3.165629 9 H s
Vector 59 Occ=0.000000D+00 E= 6.989000D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.539855 24 H s 333 -4.726688 15 C s
70 -4.459652 3 H s 52 4.358229 2 C px
431 -4.274533 22 H s 471 -4.274163 26 H s
109 3.942722 5 H s 206 3.943668 9 H s
22 3.839965 1 Cl s 334 3.670347 15 C px
Vector 60 Occ=0.000000D+00 E= 7.149232D-02
MO Center= 8.3D-01, -1.8D-02, 5.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.486324 11 H s 284 -7.487187 13 H s
268 -6.830499 12 C pz 228 -6.552844 10 C py
381 -6.101175 17 H s 401 6.101384 19 H s
189 5.255425 8 C py 93 5.170161 4 C pz
109 4.460019 5 H s 206 -4.461227 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151361D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.487303 2 C s 451 -6.350491 24 H s
129 -6.092692 6 C s 158 -6.092308 7 C s
333 5.413970 15 C s 441 4.448525 23 H s
334 -4.110542 15 C px 381 3.901546 17 H s
401 3.899931 19 H s 226 -3.225546 10 C s
Vector 62 Occ=0.000000D+00 E= 9.051028D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.875158 2 C s 226 -10.769771 10 C s
265 -10.770778 12 C s 333 8.751183 15 C s
451 -3.981449 24 H s 91 3.485203 4 C px
188 3.416600 8 C px 441 3.223236 23 H s
334 -2.544626 15 C px 227 2.524818 10 C px
Vector 63 Occ=0.000000D+00 E= 9.300653D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.003069 17 H s 401 -5.000948 19 H s
431 -3.171881 22 H s 471 3.172775 26 H s
130 -2.970285 6 C px 159 2.932429 7 C px
391 -2.490076 18 H s 411 2.490626 20 H s
188 -2.450309 8 C px 91 2.404852 4 C px
Vector 64 Occ=0.000000D+00 E= 9.480138D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.592281 2 C s 129 -7.444052 6 C s
158 -7.444487 7 C s 70 5.218473 3 H s
54 5.135252 2 C pz 22 -4.841189 1 Cl s
53 -4.596373 2 C py 226 -3.426742 10 C s
265 -3.425728 12 C s 90 3.318987 4 C s
Vector 65 Occ=0.000000D+00 E= 1.041125D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.979578 18 H s 411 -8.980223 20 H s
381 -8.463761 17 H s 401 8.476501 19 H s
159 -8.104753 7 C px 130 8.045051 6 C px
431 7.420858 22 H s 471 -7.412431 26 H s
421 -6.750900 21 H s 461 6.748606 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046425D-01
MO Center= 1.2D-01, -8.3D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.359926 10 C s 265 -15.361205 12 C s
51 14.971885 2 C s 333 13.851917 15 C s
91 6.026971 4 C px 188 5.892069 8 C px
451 5.524030 24 H s 381 -5.394394 17 H s
401 -5.373410 19 H s 129 5.067456 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088936D-01
MO Center= -9.5D-01, 2.6D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.096777 15 C s 22 -9.492672 1 Cl s
51 8.549737 2 C s 52 -6.528092 2 C px
441 5.442555 23 H s 381 4.911102 17 H s
401 4.914072 19 H s 334 -4.491275 15 C px
129 -4.408496 6 C s 158 -4.405865 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163138D-01
MO Center= 1.3D-01, 7.4D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.668838 4 C py 190 6.170823 8 C pz
304 6.093612 14 C s 362 -6.104680 16 C s
228 5.698898 10 C py 268 5.649033 12 C pz
109 5.354755 5 H s 206 -5.342027 9 H s
245 -5.280207 11 H s 284 5.257742 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167150D-01
MO Center= 8.6D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.504482 15 C s 51 -5.058103 2 C s
226 -4.475073 10 C s 265 -4.459612 12 C s
187 -4.373030 8 C s 90 -4.346807 4 C s
284 4.171212 13 H s 245 4.137664 11 H s
266 -3.600972 12 C px 93 -3.533659 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183147D-01
MO Center= -1.6D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.749652 2 C s 226 -7.397613 10 C s
265 -7.394864 12 C s 333 5.976286 15 C s
441 -4.881613 23 H s 391 4.796626 18 H s
411 4.801059 20 H s 22 -4.660701 1 Cl s
109 4.193554 5 H s 206 4.186656 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254925D-01
MO Center= 1.3D+00, -1.7D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -4.270095 15 C py 227 3.959953 10 C px
266 -3.814663 12 C px 336 -3.744371 15 C pz
307 -3.644904 14 C pz 364 -3.589672 16 C py
91 -3.229422 4 C px 188 3.120518 8 C px
189 2.986004 8 C py 93 2.903180 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.257737D-01
MO Center= -1.7D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.059650 4 C pz 189 6.989461 8 C py
304 -6.763092 14 C s 362 6.761775 16 C s
267 -6.668235 12 C py 229 -6.087035 10 C pz
90 -4.765798 4 C s 187 4.765392 8 C s
381 4.572714 17 H s 401 -4.573870 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266305D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.665880 24 H s 22 7.092221 1 Cl s
52 6.930891 2 C px 226 -4.946665 10 C s
265 -4.945499 12 C s 334 4.887886 15 C px
70 4.558738 3 H s 129 4.067077 6 C s
158 4.063336 7 C s 441 -4.041025 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297511D-01
MO Center= 1.1D+00, 5.0D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.650284 2 C s 129 -10.030909 6 C s
158 -10.030118 7 C s 93 6.586367 4 C pz
189 -6.184957 8 C py 268 -5.523567 12 C pz
228 5.365689 10 C py 245 -4.520675 11 H s
284 -4.512783 13 H s 381 -4.046667 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321254D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.210331 10 C pz 245 6.976623 11 H s
284 -6.979243 13 H s 267 6.739045 12 C py
268 -4.090312 12 C pz 228 -3.175883 10 C py
381 3.144487 17 H s 401 -3.148168 19 H s
307 -3.070274 14 C pz 364 -2.945025 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389972D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.574215 17 H s 401 -4.570794 19 H s
333 4.418970 15 C s 129 -3.736269 6 C s
158 -3.732789 7 C s 70 3.204421 3 H s
190 3.199650 8 C pz 92 -3.152679 4 C py
161 2.881051 7 C pz 188 -2.851781 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413397D-01
MO Center= 8.4D-01, -3.5D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.611744 6 C s 158 8.609503 7 C s
51 -7.697973 2 C s 22 7.029161 1 Cl s
52 6.400304 2 C px 333 -5.787104 15 C s
451 -5.747834 24 H s 266 5.202527 12 C px
227 5.107812 10 C px 70 -3.905406 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427418D-01
MO Center= -4.6D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.315190 8 C py 93 6.154175 4 C pz
109 5.090533 5 H s 206 -5.082499 9 H s
90 -3.789197 4 C s 187 3.771460 8 C s
53 -3.705945 2 C py 188 -3.713462 8 C px
91 3.375510 4 C px 54 -3.260027 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438163D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.676614 15 C s 226 -6.275456 10 C s
265 -6.270728 12 C s 334 -5.568960 15 C px
90 -5.165526 4 C s 187 -5.173624 8 C s
451 -5.055399 24 H s 441 4.914487 23 H s
129 4.156475 6 C s 158 4.153844 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492407D-01
MO Center= 9.5D-01, 3.9D-02, -4.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.047444 8 C py 93 7.008623 4 C pz
229 6.312822 10 C pz 267 5.867768 12 C py
109 5.052559 5 H s 206 -5.053438 9 H s
306 4.703928 14 C py 365 4.664474 16 C pz
159 -4.451279 7 C px 130 4.401883 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527442D-01
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.402466 15 C px 51 8.234832 2 C s
441 8.158256 23 H s 70 7.188786 3 H s
22 -6.818610 1 Cl s 54 5.719498 2 C pz
52 -5.555855 2 C px 53 -5.222234 2 C py
268 -4.030937 12 C pz 228 3.964397 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569494D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.556604 1 Cl s 52 9.579183 2 C px
333 -6.468447 15 C s 70 -6.026427 3 H s
268 5.650134 12 C pz 228 -5.404848 10 C py
92 -5.303993 4 C py 129 -5.296388 6 C s
158 -5.292977 7 C s 245 5.172141 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622401D-01
MO Center= 1.3D+00, -4.0D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.987819 14 C s 362 -12.986246 16 C s
90 8.214399 4 C s 187 -8.211327 8 C s
226 -7.205158 10 C s 265 7.202518 12 C s
129 6.889557 6 C s 158 -6.900151 7 C s
267 5.936552 12 C py 229 5.811522 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633740D-01
MO Center= -1.4D+00, -7.8D-02, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.801093 2 C s 54 7.403104 2 C pz
53 -6.357672 2 C py 70 5.504185 3 H s
226 -5.116550 10 C s 265 -5.118802 12 C s
381 -4.431955 17 H s 401 -4.435398 19 H s
129 -4.296820 6 C s 158 -4.295189 7 C s
Vector 85 Occ=0.000000D+00 E= 1.693136D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.829867 15 C s 451 -8.867341 24 H s
22 -8.747226 1 Cl s 51 8.628790 2 C s
70 8.457242 3 H s 52 -7.579592 2 C px
431 6.774121 22 H s 471 6.764305 26 H s
54 6.158012 2 C pz 53 -5.679101 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695460D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.355150 21 H s 461 -8.351149 25 H s
268 -7.562242 12 C pz 228 -7.317732 10 C py
381 -7.305929 17 H s 401 7.282060 19 H s
245 6.792940 11 H s 284 -6.813229 13 H s
391 6.613577 18 H s 411 -6.601208 20 H s
Vector 87 Occ=0.000000D+00 E= 1.749968D-01
MO Center= -3.6D-01, -5.6D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.162410 6 C s 158 -7.161079 7 C s
304 6.581015 14 C s 362 -6.580932 16 C s
90 6.050646 4 C s 187 -6.053381 8 C s
189 5.878549 8 C py 381 -5.418432 17 H s
391 -5.437126 18 H s 401 5.420272 19 H s
Vector 88 Occ=0.000000D+00 E= 1.794476D-01
MO Center= 4.6D-02, 7.0D-02, -7.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.112635 10 C py 268 10.087954 12 C pz
245 -7.461251 11 H s 284 7.464102 13 H s
93 -5.838602 4 C pz 189 -5.863538 8 C py
307 -5.705478 14 C pz 364 -5.359756 16 C py
391 5.160262 18 H s 411 -5.159658 20 H s
Vector 89 Occ=0.000000D+00 E= 1.819234D-01
MO Center= 1.2D+00, 1.3D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.412040 16 C px 305 9.232817 14 C px
334 -8.391727 15 C px 333 -7.330189 15 C s
421 -6.151619 21 H s 461 -6.153379 25 H s
51 5.630958 2 C s 90 5.046252 4 C s
187 5.048519 8 C s 441 4.410060 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852322D-01
MO Center= 9.1D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.290159 24 H s 381 -9.317292 17 H s
401 -9.315897 19 H s 129 8.664790 6 C s
158 8.663770 7 C s 51 -7.267295 2 C s
131 -5.354504 6 C py 161 5.218298 7 C pz
190 -5.075552 8 C pz 22 5.044418 1 Cl s
Vector 91 Occ=0.000000D+00 E= 1.897755D-01
MO Center= 1.3D+00, -6.6D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.742330 2 C s 226 -10.952514 10 C s
265 -10.953666 12 C s 90 10.267842 4 C s
187 10.265472 8 C s 227 8.208219 10 C px
266 8.012611 12 C px 91 7.884954 4 C px
188 7.797832 8 C px 129 -6.939256 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938353D-01
MO Center= 1.9D-01, -9.3D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.856273 14 C s 362 -13.857783 16 C s
92 11.928912 4 C py 190 11.943739 8 C pz
53 8.967494 2 C py 90 8.365095 4 C s
187 -8.369768 8 C s 381 7.922538 17 H s
401 -7.927246 19 H s 54 7.858641 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.990497D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.425419 14 C s 362 -16.425010 16 C s
268 13.267085 12 C pz 228 12.781032 10 C py
90 10.601086 4 C s 187 -10.594686 8 C s
245 -8.215922 11 H s 284 8.217691 13 H s
129 7.953329 6 C s 158 -7.961713 7 C s
Vector 94 Occ=0.000000D+00 E= 2.011679D-01
MO Center= 1.2D+00, -7.2D-01, 8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.849008 15 C s 451 -15.880729 24 H s
51 14.255054 2 C s 334 -12.696727 15 C px
129 -12.534295 6 C s 158 -12.536833 7 C s
226 -9.124524 10 C s 265 -9.120756 12 C s
441 8.403573 23 H s 266 -8.330593 12 C px
Vector 95 Occ=0.000000D+00 E= 2.038193D-01
MO Center= -2.7D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.354635 6 C px 159 -18.189173 7 C px
381 -15.725021 17 H s 401 15.770795 19 H s
91 -15.081489 4 C px 188 15.056022 8 C px
267 -14.258742 12 C py 229 -13.648988 10 C pz
391 10.615062 18 H s 411 -10.623859 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097340D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.437482 10 C px 266 -16.502662 12 C px
304 -16.218372 14 C s 362 16.207948 16 C s
307 -15.009769 14 C pz 335 -14.328444 15 C py
364 -13.914272 16 C py 336 -12.585016 15 C pz
365 9.268341 16 C pz 265 -8.927483 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108465D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.321955 15 C s 52 -28.336171 2 C px
226 -27.676860 10 C s 265 -27.654575 12 C s
22 -23.583194 1 Cl s 129 18.916650 6 C s
158 18.909753 7 C s 91 14.321795 4 C px
51 14.208459 2 C s 188 14.115382 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125163D-01
MO Center= 4.0D-01, -7.7D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.546633 2 C s 226 -23.749411 10 C s
265 -23.726097 12 C s 129 -19.278874 6 C s
158 -19.295779 7 C s 90 13.994526 4 C s
187 13.974466 8 C s 333 10.671657 15 C s
266 9.774346 12 C px 451 9.597468 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179615D-01
MO Center= -5.7D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.918084 7 C py 132 21.331049 6 C pz
190 -16.322768 8 C pz 92 -15.117414 4 C py
266 -13.214067 12 C px 227 12.973749 10 C px
90 12.761265 4 C s 187 -12.768975 8 C s
93 11.885459 4 C pz 229 11.577869 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267970D-01
MO Center= 7.1D-01, -9.8D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.274269 15 C s 226 -17.117756 10 C s
265 -17.114556 12 C s 90 -10.114796 4 C s
187 -10.119337 8 C s 93 -7.324851 4 C pz
189 7.342379 8 C py 129 7.277789 6 C s
158 7.275700 7 C s 307 -6.607487 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.340849D-01
MO Center= 3.7D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.751054 10 C s 265 13.755316 12 C s
129 -9.703428 6 C s 158 -9.710667 7 C s
333 -6.840487 15 C s 52 -6.503280 2 C px
90 5.918823 4 C s 187 5.908809 8 C s
190 5.813899 8 C pz 363 5.710421 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394318D-01
MO Center= -5.6D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.688938 8 C pz 229 -17.074015 10 C pz
92 16.831045 4 C py 267 -16.484971 12 C py
53 13.936832 2 C py 93 -12.511239 4 C pz
54 12.222284 2 C pz 160 -10.652284 7 C py
91 -10.005131 4 C px 188 9.741380 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436296D-01
MO Center= 5.7D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.879771 12 C py 304 30.201853 14 C s
362 -30.202589 16 C s 229 29.952804 10 C pz
90 24.787253 4 C s 187 -24.799844 8 C s
129 19.743669 6 C s 158 -19.677355 7 C s
228 19.167012 10 C py 268 14.797806 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459013D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.420150 6 C s 158 25.476893 7 C s
226 -24.527087 10 C s 265 -24.568159 12 C s
93 -10.608357 4 C pz 333 10.661257 15 C s
189 10.265793 8 C py 91 9.195369 4 C px
188 9.018204 8 C px 227 8.756069 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544965D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.276852 2 C px 22 15.619393 1 Cl s
129 14.275737 6 C s 158 14.275142 7 C s
226 -10.966382 10 C s 265 -10.968142 12 C s
266 9.977703 12 C px 227 9.883240 10 C px
334 8.133350 15 C px 451 7.363710 24 H s
Vector 106 Occ=0.000000D+00 E= 2.712921D-01
MO Center= 1.9D-01, 6.0D-02, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.372716 2 C px 129 18.203837 6 C s
158 18.208460 7 C s 22 17.500325 1 Cl s
226 -17.178883 10 C s 265 -17.184860 12 C s
333 13.315355 15 C s 90 -11.817782 4 C s
187 -11.809949 8 C s 51 -9.690981 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745031D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.887358 7 C py 132 10.227110 6 C pz
190 -8.510629 8 C pz 92 -7.930528 4 C py
307 7.960497 14 C pz 364 7.771594 16 C py
53 -6.470919 2 C py 335 6.298718 15 C py
226 -5.958116 10 C s 265 5.941474 12 C s
Vector 108 Occ=0.000000D+00 E= 2.777867D-01
MO Center= -9.0D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.284581 1 Cl s 52 40.168243 2 C px
333 -32.193648 15 C s 266 13.672536 12 C px
227 13.564540 10 C px 23 11.943671 1 Cl px
129 10.947548 6 C s 158 10.940732 7 C s
226 -8.642812 10 C s 229 8.664811 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859816D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -10.764484 15 C s 51 10.595690 2 C s
90 9.975646 4 C s 187 9.979329 8 C s
22 -9.583866 1 Cl s 266 5.337033 12 C px
227 5.306978 10 C px 304 -4.163697 14 C s
362 -4.156219 16 C s 129 3.668783 6 C s
Vector 110 Occ=0.000000D+00 E= 2.985238D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.876250 2 C s 333 16.706494 15 C s
226 -13.428041 10 C s 265 -13.436771 12 C s
54 7.170925 2 C pz 381 -6.942875 17 H s
401 -6.943993 19 H s 53 -6.312559 2 C py
161 6.058157 7 C pz 129 -5.826127 6 C s
Vector 111 Occ=0.000000D+00 E= 2.994168D-01
MO Center= 8.2D-01, -4.6D-02, 8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.279269 12 C py 229 9.679322 10 C pz
189 -9.265011 8 C py 93 -9.071917 4 C pz
159 7.222289 7 C px 130 -7.061111 6 C px
91 6.085417 4 C px 305 -5.921637 14 C px
363 5.863233 16 C px 188 -5.720222 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032134D-01
MO Center= 1.6D+00, -2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.195292 12 C px 227 16.984241 10 C px
365 16.549112 16 C pz 306 15.673557 14 C py
90 12.308084 4 C s 187 -12.308305 8 C s
431 10.456316 22 H s 471 -10.456431 26 H s
129 9.446372 6 C s 158 -9.450311 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114259D-01
MO Center= 1.2D+00, -8.4D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.447289 2 C s 334 -10.578536 15 C px
329 -8.236190 15 C s 441 8.193468 23 H s
159 -7.413562 7 C px 130 -7.180356 6 C px
129 -7.138584 6 C s 158 -7.152882 7 C s
54 6.339735 2 C pz 131 -5.535359 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152343D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.064136 8 C px 266 6.092695 12 C px
91 6.000440 4 C px 125 -5.973998 6 C s
154 5.952588 7 C s 227 -5.979015 10 C px
335 5.478772 15 C py 307 5.200266 14 C pz
222 -5.163028 10 C s 261 5.155225 12 C s
Vector 115 Occ=0.000000D+00 E= 3.161226D-01
MO Center= 6.4D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.038471 2 C px 22 22.553246 1 Cl s
333 -14.427716 15 C s 51 -12.433385 2 C s
334 11.424818 15 C px 54 -8.756365 2 C pz
53 8.553341 2 C py 226 8.036693 10 C s
265 8.033457 12 C s 91 -7.526808 4 C px
Vector 116 Occ=0.000000D+00 E= 3.256384D-01
MO Center= 6.7D-01, -1.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.587496 8 C py 93 11.686031 4 C pz
267 -10.533759 12 C py 227 10.351513 10 C px
229 -10.008765 10 C pz 266 -9.930023 12 C px
109 6.278259 5 H s 206 -6.287934 9 H s
92 6.199764 4 C py 91 -4.990943 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276620D-01
MO Center= 5.8D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.044899 10 C s 265 18.044760 12 C s
129 -15.843341 6 C s 158 -15.833024 7 C s
52 -15.261969 2 C px 22 -12.923952 1 Cl s
266 -9.341665 12 C px 227 -9.273258 10 C px
86 6.679270 4 C s 183 6.670054 8 C s
Vector 118 Occ=0.000000D+00 E= 3.315814D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.947770 2 C s 90 14.781118 4 C s
187 14.781005 8 C s 129 -14.129431 6 C s
158 -14.129334 7 C s 226 -13.206498 10 C s
265 -13.205001 12 C s 52 12.676290 2 C px
266 11.528141 12 C px 227 11.318166 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346347D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.695006 14 C s 362 -13.687870 16 C s
92 8.327212 4 C py 228 8.339204 10 C py
268 7.771589 12 C pz 109 7.653064 5 H s
188 -7.625486 8 C px 206 -7.658367 9 H s
190 7.275492 8 C pz 91 7.075570 4 C px
Vector 120 Occ=0.000000D+00 E= 3.440246D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.126872 2 C s 129 -25.748235 6 C s
158 -25.744992 7 C s 22 -23.698052 1 Cl s
90 18.134876 4 C s 187 18.131574 8 C s
226 -15.837549 10 C s 265 -15.838049 12 C s
333 15.873630 15 C s 93 15.660095 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.483262D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.798368 12 C pz 228 23.221062 10 C py
93 -15.550924 4 C pz 189 -14.487735 8 C py
245 -12.945780 11 H s 284 12.949426 13 H s
222 10.151631 10 C s 261 -10.153135 12 C s
190 9.478209 8 C pz 92 7.571560 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588633D-01
MO Center= 8.3D-01, 1.3D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.213229 2 C s 226 -27.877439 10 C s
265 -27.715043 12 C s 333 25.256684 15 C s
22 -13.770281 1 Cl s 54 9.068132 2 C pz
53 -8.136348 2 C py 70 5.409010 3 H s
90 5.354302 4 C s 187 5.274174 8 C s
Vector 123 Occ=0.000000D+00 E= 3.590554D-01
MO Center= 7.3D-01, 7.0D-03, 5.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.879527 12 C pz 229 -8.429958 10 C pz
228 7.857692 10 C py 267 -7.234020 12 C py
189 -6.931069 8 C py 93 -6.674300 4 C pz
284 6.706833 13 H s 245 -6.655109 11 H s
125 6.186801 6 C s 154 -6.167873 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707668D-01
MO Center= -8.7D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.769871 7 C px 130 21.470066 6 C px
391 13.339529 18 H s 411 -13.339192 20 H s
188 12.229985 8 C px 91 -12.112462 4 C px
304 -10.422813 14 C s 362 10.420334 16 C s
381 -10.323804 17 H s 401 10.320873 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802225D-01
MO Center= 1.1D+00, -1.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.726239 15 C s 129 -15.575848 6 C s
158 -15.573509 7 C s 334 -14.468335 15 C px
266 -12.090629 12 C px 227 -11.774776 10 C px
451 -11.731596 24 H s 304 9.887347 14 C s
362 9.889344 16 C s 92 -9.216856 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826119D-01
MO Center= 1.3D-01, 5.6D-02, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.621401 4 C pz 189 10.928737 8 C py
130 -10.753316 6 C px 159 10.516255 7 C px
53 -8.319730 2 C py 304 -8.010114 14 C s
362 7.999905 16 C s 228 -7.802461 10 C py
268 -7.606431 12 C pz 54 -7.291892 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.916666D-01
MO Center= 6.4D-01, -6.2D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.826472 2 C s 129 -20.718094 6 C s
158 -20.710684 7 C s 333 -16.251914 15 C s
90 11.092132 4 C s 187 11.097366 8 C s
266 8.340629 12 C px 227 8.170712 10 C px
304 -7.969840 14 C s 362 -7.950454 16 C s
Vector 128 Occ=0.000000D+00 E= 3.942012D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.203997 14 C s 362 -32.208793 16 C s
90 20.902950 4 C s 187 -20.886504 8 C s
129 17.728609 6 C s 158 -17.751987 7 C s
226 -15.994639 10 C s 265 15.977458 12 C s
364 9.715527 16 C py 307 9.368993 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.316953D-01
MO Center= -5.5D-01, 4.4D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.072590 10 C s 265 9.075394 12 C s
54 -6.692194 2 C pz 51 -6.593246 2 C s
53 5.801783 2 C py 47 5.224789 2 C s
70 -5.243077 3 H s 329 -4.449546 15 C s
333 -4.090528 15 C s 129 -3.835403 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335254D-01
MO Center= 3.3D-01, -3.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.072372 2 C px 22 13.647996 1 Cl s
333 -10.323699 15 C s 51 -8.752206 2 C s
125 -7.391255 6 C s 154 -7.390458 7 C s
268 6.729799 12 C pz 228 -6.067126 10 C py
334 -5.913155 15 C px 441 5.493963 23 H s
Vector 131 Occ=0.000000D+00 E= 4.396895D-01
MO Center= -8.2D-01, -7.7D-02, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.711001 1 Cl s 52 14.571895 2 C px
333 -8.803187 15 C s 125 7.874800 6 C s
154 7.874094 7 C s 451 7.900177 24 H s
51 -6.984291 2 C s 334 6.113872 15 C px
381 -5.860563 17 H s 401 -5.859532 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453811D-01
MO Center= -4.7D-01, -1.0D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.830054 4 C s 183 -7.828943 8 C s
267 7.001453 12 C py 229 6.736619 10 C pz
90 6.018768 4 C s 187 -6.018316 8 C s
222 5.730101 10 C s 261 -5.732471 12 C s
129 5.247237 6 C s 158 -5.251553 7 C s
Vector 133 Occ=0.000000D+00 E= 4.565007D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.439321 14 C s 362 -14.435670 16 C s
90 10.469981 4 C s 187 -10.469051 8 C s
265 9.014374 12 C s 129 8.898222 6 C s
158 -8.901678 7 C s 226 -8.938439 10 C s
92 5.924005 4 C py 190 5.753277 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577375D-01
MO Center= 9.5D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.920422 10 C s 265 19.887721 12 C s
51 -17.284571 2 C s 52 -10.067962 2 C px
333 -9.845348 15 C s 22 -8.611946 1 Cl s
54 -7.164630 2 C pz 227 -6.924965 10 C px
266 -6.925157 12 C px 329 -5.964168 15 C s
Vector 135 Occ=0.000000D+00 E= 4.681907D-01
MO Center= 1.3D-01, -9.1D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.606752 2 C s 129 -8.799199 6 C s
158 -8.801682 7 C s 333 5.855539 15 C s
329 5.669867 15 C s 47 4.378161 2 C s
226 -3.865416 10 C s 265 -3.862578 12 C s
190 3.556598 8 C pz 334 -3.413121 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779588D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.901121 1 Cl s 52 14.146647 2 C px
51 -9.625492 2 C s 333 -8.498009 15 C s
334 5.919243 15 C px 90 -5.777571 4 C s
129 5.749374 6 C s 158 5.750374 7 C s
187 -5.774651 8 C s 47 -5.615135 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836595D-01
MO Center= -5.6D-02, 6.3D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.189636 6 C s 158 10.188638 7 C s
226 -6.687451 10 C s 265 -6.685977 12 C s
329 6.137127 15 C s 333 5.131385 15 C s
86 4.544847 4 C s 183 4.542854 8 C s
268 -4.468257 12 C pz 51 -4.437653 2 C s
Vector 138 Occ=0.000000D+00 E= 4.995463D-01
MO Center= -1.1D+00, 9.5D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.593166 14 C s 362 -14.591789 16 C s
90 10.358484 4 C s 187 -10.353603 8 C s
129 8.631606 6 C s 158 -8.635972 7 C s
226 -6.940109 10 C s 265 6.931256 12 C s
267 6.078957 12 C py 229 5.619591 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.080675D-01
MO Center= 2.3D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.830150 14 C s 362 -11.831875 16 C s
90 6.158380 4 C s 187 -6.152593 8 C s
86 -6.103726 4 C s 183 6.118550 8 C s
129 5.314318 6 C s 158 -5.298146 7 C s
266 -4.675234 12 C px 227 4.414982 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111680D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.275431 2 C s 226 -15.036861 10 C s
265 -15.044677 12 C s 333 14.965637 15 C s
22 -9.055045 1 Cl s 47 -7.938365 2 C s
91 5.917947 4 C px 188 5.838418 8 C px
267 5.664058 12 C py 229 -5.565521 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182302D-01
MO Center= 4.3D-01, 2.9D-02, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.712992 10 C s 265 14.730206 12 C s
333 -12.461785 15 C s 300 -8.996458 14 C s
358 -9.002423 16 C s 90 7.576241 4 C s
187 7.548102 8 C s 22 -5.537650 1 Cl s
129 -5.420740 6 C s 158 -5.444234 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188110D-01
MO Center= 9.2D-01, -1.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.563989 4 C s 187 -9.580750 8 C s
129 8.175907 6 C s 158 -8.173397 7 C s
304 7.904222 14 C s 362 -7.904018 16 C s
222 6.584261 10 C s 261 -6.580037 12 C s
267 6.196204 12 C py 226 -5.814801 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228872D-01
MO Center= 3.8D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.471491 1 Cl s 129 13.529924 6 C s
158 13.522995 7 C s 51 -10.939913 2 C s
226 -7.985195 10 C s 265 -7.980776 12 C s
52 7.192249 2 C px 93 -6.511735 4 C pz
189 6.517466 8 C py 90 -6.108372 4 C s
Vector 144 Occ=0.000000D+00 E= 5.322829D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.866065 1 Cl s 51 -12.356330 2 C s
333 -11.205736 15 C s 52 10.753773 2 C px
129 9.037373 6 C s 158 9.036079 7 C s
300 6.219055 14 C s 358 6.217075 16 C s
329 -5.819513 15 C s 266 5.139649 12 C px
Vector 145 Occ=0.000000D+00 E= 5.443631D-01
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.613270 4 C s 183 -7.613643 8 C s
267 6.915865 12 C py 229 6.646460 10 C pz
431 -6.168182 22 H s 471 6.166999 26 H s
306 -5.576999 14 C py 365 -5.128295 16 C pz
381 5.052312 17 H s 401 -5.048861 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525359D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.254162 15 C s 129 7.826281 6 C s
158 7.831731 7 C s 226 -7.568886 10 C s
265 -7.572268 12 C s 451 -7.044655 24 H s
47 6.521148 2 C s 381 5.023453 17 H s
401 5.031052 19 H s 161 -4.752988 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548215D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.186673 10 C s 261 -7.189004 12 C s
90 4.927131 4 C s 187 -4.933641 8 C s
363 -4.743589 16 C px 305 4.711125 14 C px
131 4.441395 6 C py 161 4.214957 7 C pz
381 4.215903 17 H s 401 -4.210949 19 H s
Vector 148 Occ=0.000000D+00 E= 5.613545D-01
MO Center= 5.3D-01, -2.6D-02, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.013813 6 C s 154 -10.012491 7 C s
304 7.979671 14 C s 362 -7.981125 16 C s
229 7.736050 10 C pz 267 7.649279 12 C py
90 5.564271 4 C s 187 -5.562937 8 C s
226 -3.994463 10 C s 265 4.000367 12 C s
Vector 149 Occ=0.000000D+00 E= 5.666893D-01
MO Center= 5.3D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.413461 15 C s 226 -7.037824 10 C s
265 -7.039765 12 C s 329 6.382539 15 C s
129 4.763785 6 C s 158 4.766530 7 C s
90 -3.847976 4 C s 187 -3.845163 8 C s
52 -3.712246 2 C px 86 3.666831 4 C s
Vector 150 Occ=0.000000D+00 E= 5.814414D-01
MO Center= 1.6D-01, 8.9D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.353227 2 C px 22 8.715773 1 Cl s
51 6.470313 2 C s 333 -5.710278 15 C s
329 -5.331241 15 C s 300 4.257727 14 C s
358 4.259276 16 C s 190 4.207440 8 C pz
92 -4.151721 4 C py 86 3.810973 4 C s
Vector 151 Occ=0.000000D+00 E= 5.833358D-01
MO Center= 8.7D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.459407 2 C s 226 -13.169685 10 C s
265 -13.170316 12 C s 22 -7.338401 1 Cl s
333 5.706977 15 C s 222 5.350695 10 C s
261 5.353625 12 C s 129 5.199580 6 C s
158 5.201779 7 C s 334 -4.592797 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842223D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.961775 10 C s 261 -6.958041 12 C s
300 6.830999 14 C s 358 -6.805435 16 C s
228 4.386271 10 C py 268 4.384359 12 C pz
306 -4.141643 14 C py 365 -4.144604 16 C pz
130 3.860474 6 C px 159 -3.824514 7 C px
Vector 153 Occ=0.000000D+00 E= 5.877119D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.603792 14 C s 358 8.619087 16 C s
333 -8.424220 15 C s 329 -8.234567 15 C s
47 -4.945159 2 C s 304 -4.330466 14 C s
362 -4.326412 16 C s 70 4.216269 3 H s
129 4.143728 6 C s 158 4.146130 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935359D-01
MO Center= -5.6D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.175462 10 C s 261 -6.175993 12 C s
229 4.026966 10 C pz 267 4.020795 12 C py
224 -2.706223 10 C py 127 2.534018 6 C py
264 -2.470633 12 C pz 364 -2.457879 16 C py
156 2.374726 7 C py 304 -2.276105 14 C s
Vector 155 Occ=0.000000D+00 E= 5.980519D-01
MO Center= 3.3D-01, -2.6D-02, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.266562 15 C s 226 -5.962614 10 C s
265 -5.961566 12 C s 222 5.504342 10 C s
261 5.486588 12 C s 51 -5.326129 2 C s
22 5.239159 1 Cl s 90 -5.087312 4 C s
187 -5.087119 8 C s 129 4.651828 6 C s
Vector 156 Occ=0.000000D+00 E= 6.026392D-01
MO Center= 7.8D-01, -1.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.715767 6 C s 154 -9.716814 7 C s
222 9.521561 10 C s 261 -9.530402 12 C s
304 -7.706085 14 C s 362 7.708443 16 C s
267 -5.123146 12 C py 229 -4.976773 10 C pz
91 -4.360876 4 C px 161 -4.344106 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178584D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.676083 6 C s 154 12.676559 7 C s
86 11.763273 4 C s 183 -11.757177 8 C s
222 8.311360 10 C s 261 -8.310883 12 C s
304 -6.251555 14 C s 362 6.251821 16 C s
161 4.393165 7 C pz 131 4.332837 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204295D-01
MO Center= 1.6D+00, -3.5D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.538423 15 C s 451 -6.525489 24 H s
226 6.426156 10 C s 265 6.426758 12 C s
129 -6.116916 6 C s 158 -6.117749 7 C s
300 -4.653728 14 C s 358 -4.647507 16 C s
47 4.364941 2 C s 69 -4.179633 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250700D-01
MO Center= 4.2D-01, -5.0D-02, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.721343 2 C s 52 10.202750 2 C px
22 8.816550 1 Cl s 86 -8.712302 4 C s
183 -8.718663 8 C s 129 7.590319 6 C s
158 7.588919 7 C s 226 -6.578581 10 C s
265 -6.578420 12 C s 54 -6.288113 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341503D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.940739 10 C px 266 -7.970482 12 C px
125 7.558743 6 C s 154 -7.561694 7 C s
300 -7.374818 14 C s 358 7.383749 16 C s
90 5.748142 4 C s 187 -5.739689 8 C s
304 5.085215 14 C s 362 -5.089332 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379622D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.932026 6 C s 158 13.932138 7 C s
226 -13.899550 10 C s 265 -13.901492 12 C s
22 13.305078 1 Cl s 52 10.646089 2 C px
300 9.720075 14 C s 358 9.715993 16 C s
227 9.104984 10 C px 266 9.123238 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423379D-01
MO Center= 2.1D-01, -1.7D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.498809 1 Cl s 51 -20.459208 2 C s
52 10.065021 2 C px 90 -10.091508 4 C s
187 -10.094179 8 C s 125 9.466218 6 C s
154 9.453823 7 C s 129 5.865801 6 C s
329 -5.893404 15 C s 158 5.863293 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507066D-01
MO Center= 8.1D-01, -9.9D-02, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.662088 2 C px 51 11.463752 2 C s
22 9.002311 1 Cl s 226 -8.554505 10 C s
265 -8.552393 12 C s 334 6.479343 15 C px
227 6.315373 10 C px 266 6.278859 12 C px
268 6.142991 12 C pz 228 -5.273680 10 C py
Vector 164 Occ=0.000000D+00 E= 6.531910D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.082589 14 C s 362 -14.080854 16 C s
267 13.137260 12 C py 229 12.775287 10 C pz
130 -9.756573 6 C px 159 9.528538 7 C px
222 -9.378096 10 C s 261 9.372214 12 C s
227 -9.074120 10 C px 91 8.876572 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617554D-01
MO Center= 8.5D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.749151 10 C s 261 8.747041 12 C s
92 7.972118 4 C py 190 7.934047 8 C pz
160 -7.351902 7 C py 132 -7.209499 6 C pz
365 6.087517 16 C pz 306 6.022684 14 C py
304 5.016952 14 C s 362 -5.018850 16 C s
Vector 166 Occ=0.000000D+00 E= 6.655188D-01
MO Center= 8.7D-01, -4.1D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.169026 12 C px 365 10.018731 16 C pz
227 9.863130 10 C px 306 9.155983 14 C py
90 8.764442 4 C s 187 -8.765947 8 C s
307 -7.743781 14 C pz 364 -6.560948 16 C py
335 -6.017299 15 C py 129 5.597849 6 C s
Vector 167 Occ=0.000000D+00 E= 6.670555D-01
MO Center= -4.1D-01, -6.1D-02, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.142633 1 Cl s 226 -21.534422 10 C s
265 -21.541136 12 C s 51 19.756412 2 C s
52 19.447691 2 C px 227 9.897675 10 C px
266 9.933946 12 C px 329 7.530061 15 C s
6 -7.421545 1 Cl s 54 5.993885 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.740315D-01
MO Center= 4.3D-01, 4.5D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.194808 10 C s 261 -10.189933 12 C s
228 9.622816 10 C py 268 9.638433 12 C pz
300 5.935020 14 C s 358 -5.935929 16 C s
245 -5.144848 11 H s 284 5.143123 13 H s
244 -4.948031 11 H s 283 4.947458 13 H s
Vector 169 Occ=0.000000D+00 E= 6.805284D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.538338 6 C s 158 16.544630 7 C s
329 13.778037 15 C s 51 -11.934083 2 C s
334 8.489566 15 C px 125 -7.619965 6 C s
154 -7.620724 7 C s 159 7.201736 7 C px
130 7.032551 6 C px 86 -6.786700 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931686D-01
MO Center= 4.1D-01, 4.5D-02, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.844216 8 C py 93 12.735059 4 C pz
222 -10.461903 10 C s 261 10.466019 12 C s
109 7.007937 5 H s 206 -7.007546 9 H s
268 -6.684486 12 C pz 159 6.389294 7 C px
130 -6.323116 6 C px 227 6.030277 10 C px
Vector 171 Occ=0.000000D+00 E= 6.991082D-01
MO Center= 1.7D-01, -3.9D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.493212 12 C pz 228 17.822191 10 C py
93 -12.798708 4 C pz 189 -12.157435 8 C py
159 11.583769 7 C px 130 -11.308910 6 C px
245 -7.920733 11 H s 284 7.926765 13 H s
222 7.728884 10 C s 261 -7.756252 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008210D-01
MO Center= 1.4D+00, -1.8D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.408327 6 C s 158 18.403997 7 C s
51 -16.712298 2 C s 334 14.277950 15 C px
333 -9.385095 15 C s 363 -7.420791 16 C px
305 -7.293574 14 C px 450 6.896436 24 H s
93 -6.487851 4 C pz 227 6.464883 10 C px
Vector 173 Occ=0.000000D+00 E= 7.044482D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.425007 2 C s 226 -33.660106 10 C s
265 -33.659179 12 C s 333 32.455749 15 C s
22 -20.532917 1 Cl s 129 -17.142690 6 C s
158 -17.140859 7 C s 54 13.823116 2 C pz
334 -13.021971 15 C px 53 -12.543930 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131297D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.428334 6 C px 159 -13.435562 7 C px
304 12.295191 14 C s 362 -12.299276 16 C s
90 12.018566 4 C s 187 -12.011462 8 C s
300 9.584516 14 C s 358 -9.585702 16 C s
267 8.837875 12 C py 229 8.353851 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.184714D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.597251 15 C s 47 -17.202385 2 C s
226 -15.289086 10 C s 265 -15.282573 12 C s
129 11.832278 6 C s 158 11.824902 7 C s
86 10.706909 4 C s 183 10.707636 8 C s
189 6.821556 8 C py 334 -6.775895 15 C px
Vector 176 Occ=0.000000D+00 E= 7.207566D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.154645 2 C s 226 -18.815056 10 C s
265 -18.820712 12 C s 333 14.690014 15 C s
22 -11.933546 1 Cl s 268 -11.015024 12 C pz
228 10.657670 10 C py 329 10.056107 15 C s
54 9.647864 2 C pz 53 -8.688029 2 C py
Vector 177 Occ=0.000000D+00 E= 7.274927D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.529456 2 C s 129 -16.593764 6 C s
158 -16.581657 7 C s 90 15.005869 4 C s
187 15.015357 8 C s 222 13.270660 10 C s
261 13.269366 12 C s 226 -11.143793 10 C s
265 -11.155018 12 C s 93 10.877949 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333301D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.720988 14 C s 362 -28.727797 16 C s
90 19.627964 4 C s 187 -19.614630 8 C s
129 17.757666 6 C s 158 -17.763059 7 C s
226 -16.289956 10 C s 265 16.262348 12 C s
92 9.851020 4 C py 189 9.286412 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490350D-01
MO Center= 9.3D-02, 1.6D-02, -2.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.564627 4 C s 183 -15.535431 8 C s
266 4.561103 12 C px 227 -4.503267 10 C px
154 4.124483 7 C s 82 -3.901976 4 C s
125 -3.905111 6 C s 358 -3.901476 16 C s
179 3.871223 8 C s 300 3.874695 14 C s
Vector 180 Occ=0.000000D+00 E= 7.497340D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.938826 2 C s 222 14.033107 10 C s
261 13.997612 12 C s 226 -12.359457 10 C s
265 -12.366558 12 C s 52 11.875831 2 C px
22 11.791046 1 Cl s 125 7.697030 6 C s
154 7.578787 7 C s 51 6.808039 2 C s
Vector 181 Occ=0.000000D+00 E= 7.653436D-01
MO Center= -1.0D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.698466 4 C s 183 -18.685090 8 C s
304 -11.633443 14 C s 362 11.623037 16 C s
222 -7.813789 10 C s 261 7.835439 12 C s
90 -5.620392 4 C s 187 5.630806 8 C s
300 -5.518738 14 C s 358 5.516036 16 C s
Vector 182 Occ=0.000000D+00 E= 7.695284D-01
MO Center= 4.6D-01, -5.2D-02, 8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.884609 2 C s 333 17.297794 15 C s
329 -11.097516 15 C s 86 -9.854739 4 C s
183 -9.878010 8 C s 52 -6.610675 2 C px
226 -6.298106 10 C s 265 -6.314785 12 C s
22 -5.950757 1 Cl s 43 -5.666852 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828580D-01
MO Center= 1.3D-01, 8.5D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.335076 1 Cl s 52 10.564511 2 C px
86 -8.956327 4 C s 183 -8.954805 8 C s
333 -8.557536 15 C s 300 -6.357382 14 C s
358 -6.369468 16 C s 268 5.499642 12 C pz
6 -4.930340 1 Cl s 228 -4.879357 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975804D-01
MO Center= 5.0D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.742343 2 C s 329 12.036523 15 C s
333 -10.595754 15 C s 86 10.121517 4 C s
183 10.121784 8 C s 125 -9.486686 6 C s
154 -9.481938 7 C s 47 6.927599 2 C s
226 -6.945600 10 C s 265 -6.947683 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042660D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.448288 14 C s 358 -11.432560 16 C s
222 -9.972550 10 C s 261 9.977174 12 C s
125 -7.050641 6 C s 154 7.053153 7 C s
86 -5.519335 4 C s 183 5.518747 8 C s
93 4.988542 4 C pz 189 4.974474 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332296D-01
MO Center= 5.7D-01, 2.0D-02, 1.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.580220 4 C s 183 16.579803 8 C s
329 12.729513 15 C s 300 -8.547957 14 C s
358 -8.555145 16 C s 6 6.502703 1 Cl s
51 -6.443000 2 C s 222 -6.029171 10 C s
261 -6.016860 12 C s 125 -5.460403 6 C s
Vector 187 Occ=0.000000D+00 E= 8.507131D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.087321 10 C s 261 -14.108428 12 C s
125 13.080340 6 C s 154 -13.078557 7 C s
304 -4.627689 14 C s 362 4.624733 16 C s
86 4.444566 4 C s 183 -4.455130 8 C s
358 3.471963 16 C s 300 -3.450595 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606532D-01
MO Center= -5.8D-01, 4.9D-02, -8.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.663913 15 C s 300 -8.293982 14 C s
358 -8.291499 16 C s 222 7.625205 10 C s
261 7.572190 12 C s 51 5.155954 2 C s
226 -4.789322 10 C s 265 -4.787770 12 C s
86 4.213645 4 C s 183 4.205870 8 C s
Vector 189 Occ=0.000000D+00 E= 8.737357D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.730168 6 C s 154 -19.735190 7 C s
86 -6.415606 4 C s 183 6.415185 8 C s
222 6.035551 10 C s 261 -6.035224 12 C s
121 -4.905581 6 C s 150 4.907562 7 C s
127 3.335931 6 C py 157 3.298074 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.919013D-01
MO Center= -7.9D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.186249 1 Cl s 52 14.164196 2 C px
129 8.705198 6 C s 158 8.701049 7 C s
51 -8.148659 2 C s 90 -5.792006 4 C s
187 -5.792675 8 C s 86 5.382746 4 C s
183 5.382159 8 C s 6 5.085730 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.108081D-01
MO Center= 1.1D-01, -5.4D-01, 6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.939985 6 C s 154 -12.943159 7 C s
222 8.832551 10 C s 261 -8.802610 12 C s
121 -3.552079 6 C s 150 3.555879 7 C s
88 3.091199 4 C py 186 2.888119 8 C pz
86 2.606313 4 C s 183 -2.576126 8 C s
Vector 192 Occ=0.000000D+00 E= 9.139398D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.314971 15 C s 300 -9.437690 14 C s
358 -9.432399 16 C s 261 4.671828 12 C s
222 4.606568 10 C s 325 -3.567632 15 C s
47 3.416731 2 C s 268 -3.386632 12 C pz
51 -3.272735 2 C s 228 3.152224 10 C py
Vector 193 Occ=0.000000D+00 E= 9.359598D-01
MO Center= 3.3D-01, -1.5D-02, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.428024 4 C s 183 -16.391376 8 C s
222 12.969480 10 C s 261 -12.986432 12 C s
129 5.837738 6 C s 158 -5.834414 7 C s
262 5.076365 12 C px 223 -5.017307 10 C px
226 -4.738061 10 C s 265 4.735613 12 C s
Vector 194 Occ=0.000000D+00 E= 9.401919D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.724837 2 C s 86 -11.090365 4 C s
183 -11.141763 8 C s 6 -8.472487 1 Cl s
329 -6.649954 15 C s 222 6.133227 10 C s
261 6.125273 12 C s 52 -3.704818 2 C px
43 -3.069028 2 C s 5 2.924261 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.491782D-01
MO Center= 7.5D-01, -2.1D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.727350 10 C s 261 6.714011 12 C s
300 -6.079570 14 C s 358 -6.093004 16 C s
86 -5.213269 4 C s 183 -5.221511 8 C s
329 4.889499 15 C s 6 2.433231 1 Cl s
334 -2.337425 15 C px 47 2.298150 2 C s
Vector 196 Occ=0.000000D+00 E= 9.501514D-01
MO Center= 9.0D-01, 1.6D-02, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -11.228861 4 C s 183 -11.229252 8 C s
47 10.471892 2 C s 329 10.306200 15 C s
300 -9.065094 14 C s 358 -9.082518 16 C s
333 -5.222816 15 C s 22 -4.954548 1 Cl s
90 4.221766 4 C s 187 4.216168 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669976D-01
MO Center= 7.5D-01, -2.1D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.475879 10 C s 261 -29.481883 12 C s
300 22.077234 14 C s 358 -22.060933 16 C s
125 7.619897 6 C s 154 -7.626539 7 C s
218 -6.734346 10 C s 257 6.734791 12 C s
226 -5.550380 10 C s 265 5.540315 12 C s
Vector 198 Occ=0.000000D+00 E= 9.880459D-01
MO Center= 1.0D+00, -1.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.403241 2 C s 86 -9.065157 4 C s
183 -9.076750 8 C s 51 -8.133815 2 C s
22 4.964131 1 Cl s 125 4.686079 6 C s
154 4.687066 7 C s 451 -3.145547 24 H s
90 -2.855444 4 C s 187 -2.858861 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003985D+00
MO Center= -3.2D-01, -1.8D-02, 7.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.664141 4 C s 183 15.671559 8 C s
51 12.542889 2 C s 47 -9.437701 2 C s
226 -9.355398 10 C s 265 -9.359039 12 C s
329 8.447643 15 C s 333 7.321385 15 C s
6 -5.141578 1 Cl s 125 -4.963824 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014703D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.703033 10 C s 261 -13.700124 12 C s
125 9.637768 6 C s 154 -9.636375 7 C s
86 -9.107746 4 C s 183 9.094975 8 C s
268 5.158281 12 C pz 228 4.857807 10 C py
300 4.548381 14 C s 358 -4.553132 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044043D+00
MO Center= 7.4D-01, -2.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.176276 14 C s 358 9.168339 16 C s
226 -7.616044 10 C s 265 -7.614398 12 C s
22 6.871387 1 Cl s 125 5.501680 6 C s
154 5.514662 7 C s 47 5.175075 2 C s
129 5.084518 6 C s 158 5.080062 7 C s
Vector 202 Occ=0.000000D+00 E= 1.049776D+00
MO Center= -1.4D-01, -1.3D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.450432 2 C s 51 10.417778 2 C s
6 -7.474587 1 Cl s 226 -7.296933 10 C s
265 -7.295089 12 C s 86 -6.916665 4 C s
183 -6.926986 8 C s 333 5.092633 15 C s
22 -4.677715 1 Cl s 125 -4.183101 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098829D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.919414 4 C s 183 -17.916985 8 C s
125 -11.918981 6 C s 154 11.918345 7 C s
222 11.226367 10 C s 261 -11.225795 12 C s
304 -7.984581 14 C s 362 7.986802 16 C s
185 4.971159 8 C py 89 4.930215 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105697D+00
MO Center= 5.1D-01, 4.6D-02, -3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.005747 10 C s 265 11.016725 12 C s
51 -9.526496 2 C s 86 6.507986 4 C s
183 6.430668 8 C s 261 -6.062458 12 C s
222 -5.996956 10 C s 47 -5.936543 2 C s
52 -5.289724 2 C px 266 -4.501239 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107673D+00
MO Center= 9.6D-01, -3.7D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.492941 2 C s 329 5.128219 15 C s
226 -3.579409 10 C s 265 -3.595006 12 C s
47 -3.279468 2 C s 54 3.081685 2 C pz
451 -3.046537 24 H s 53 -2.717120 2 C py
70 2.670341 3 H s 333 2.487435 15 C s
Vector 206 Occ=0.000000D+00 E= 1.110639D+00
MO Center= 8.7D-01, -5.3D-02, 9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.923139 10 C s 261 -31.916074 12 C s
86 30.046766 4 C s 183 -30.057436 8 C s
125 -18.322240 6 C s 154 18.329038 7 C s
304 -14.222627 14 C s 362 14.222339 16 C s
300 10.869396 14 C s 358 -10.863592 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131959D+00
MO Center= 7.7D-01, -3.3D-01, 4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.618349 14 C s 358 -9.587202 16 C s
222 6.812732 10 C s 261 -6.822989 12 C s
304 -5.549417 14 C s 362 5.546661 16 C s
93 -3.931664 4 C pz 262 -3.912675 12 C px
154 3.870215 7 C s 125 -3.846321 6 C s
Vector 208 Occ=0.000000D+00 E= 1.138162D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.992708 15 C s 300 9.550114 14 C s
358 9.588820 16 C s 125 6.930547 6 C s
154 6.895354 7 C s 22 2.859299 1 Cl s
325 2.631216 15 C s 222 -2.353379 10 C s
121 -2.315248 6 C s 150 -2.305541 7 C s
Vector 209 Occ=0.000000D+00 E= 1.157110D+00
MO Center= 8.0D-01, -4.4D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.178686 6 C s 154 -13.179448 7 C s
86 -9.271114 4 C s 183 9.261157 8 C s
89 -4.558197 4 C pz 185 -4.555772 8 C py
157 3.684881 7 C pz 304 3.577557 14 C s
362 -3.574942 16 C s 127 3.531943 6 C py
Vector 210 Occ=0.000000D+00 E= 1.161079D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.968219 2 C s 226 -8.928141 10 C s
265 -8.921006 12 C s 333 4.368155 15 C s
54 3.304055 2 C pz 266 3.175954 12 C px
227 3.134114 10 C px 53 -2.838706 2 C py
90 2.825863 4 C s 187 2.818794 8 C s
Vector 211 Occ=0.000000D+00 E= 1.175617D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.718344 14 C s 358 8.713575 16 C s
47 7.500157 2 C s 222 -4.019926 10 C s
261 -4.027325 12 C s 329 -3.870512 15 C s
125 -3.253504 6 C s 154 -3.256346 7 C s
226 -3.061604 10 C s 265 -3.063165 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188563D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.984399 10 C px 262 -3.866839 12 C px
155 -3.681989 7 C px 126 3.565639 6 C px
87 -3.102813 4 C px 184 3.101992 8 C px
267 3.110767 12 C py 128 2.972765 6 C pz
229 2.928517 10 C pz 156 2.828816 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192198D+00
MO Center= 9.7D-01, -1.7D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.031394 10 C s 261 -15.040814 12 C s
86 11.805299 4 C s 125 -11.842628 6 C s
154 11.838150 7 C s 183 -11.792883 8 C s
300 11.094633 14 C s 358 -11.094130 16 C s
304 -6.472406 14 C s 362 6.475249 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204236D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.669964 2 C s 226 -12.079306 10 C s
265 -12.087417 12 C s 86 -8.680045 4 C s
183 -8.663894 8 C s 333 6.657385 15 C s
300 5.358409 14 C s 358 5.376644 16 C s
261 5.322889 12 C s 222 5.274203 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218448D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.572695 10 C s 261 -23.565836 12 C s
86 14.760559 4 C s 183 -14.773291 8 C s
300 12.944316 14 C s 358 -12.924924 16 C s
125 -9.095324 6 C s 154 9.097043 7 C s
304 -7.709955 14 C s 362 7.706120 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230744D+00
MO Center= 8.4D-01, 9.9D-02, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.804272 7 C s 125 7.764243 6 C s
158 3.823485 7 C s 129 -3.802844 6 C s
304 -3.762831 14 C s 362 3.776239 16 C s
222 3.558129 10 C s 261 -3.426019 12 C s
90 -3.368515 4 C s 300 -3.361352 14 C s
Vector 217 Occ=0.000000D+00 E= 1.230842D+00
MO Center= 1.7D+00, -7.0D-02, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.015112 2 C s 358 10.635785 16 C s
300 10.574760 14 C s 265 -8.918475 12 C s
226 -8.871954 10 C s 47 -8.750978 2 C s
261 -8.240361 12 C s 222 -8.151548 10 C s
333 8.048510 15 C s 183 6.001806 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231846D+00
MO Center= 6.8D-01, -1.4D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.177101 4 C s 183 15.183107 8 C s
51 11.688104 2 C s 222 -11.180618 10 C s
261 -11.144628 12 C s 300 6.912769 14 C s
358 6.913439 16 C s 333 5.650845 15 C s
226 -5.075823 10 C s 265 -5.070820 12 C s
Vector 219 Occ=0.000000D+00 E= 1.243967D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.622411 15 C s 47 7.041581 2 C s
300 -6.441714 14 C s 358 -6.437789 16 C s
51 -4.848550 2 C s 332 -4.225337 15 C pz
331 3.739368 15 C py 451 -3.439396 24 H s
261 2.881105 12 C s 222 2.817399 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245102D+00
MO Center= 6.4D-01, -3.8D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.399823 6 C s 154 15.408875 7 C s
86 14.782889 4 C s 183 -14.791454 8 C s
304 -6.550967 14 C s 362 6.562688 16 C s
222 6.188917 10 C s 261 -6.175322 12 C s
266 5.234638 12 C px 227 -5.159159 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255927D+00
MO Center= 2.2D-01, -3.2D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.346643 6 C s 154 -15.351374 7 C s
222 -8.715453 10 C s 261 8.717993 12 C s
127 6.225905 6 C py 157 6.089010 7 C pz
86 -6.001318 4 C s 183 5.997931 8 C s
304 3.879537 14 C s 362 -3.882624 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261890D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.194063 10 C s 261 -18.102990 12 C s
154 -8.410866 7 C s 125 8.335533 6 C s
300 8.359858 14 C s 358 -8.257430 16 C s
183 6.205502 8 C s 86 -6.086841 4 C s
224 -5.078116 10 C py 264 -4.983172 12 C pz
Vector 223 Occ=0.000000D+00 E= 1.262564D+00
MO Center= 7.0D-01, -1.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.425370 15 C s 51 7.077363 2 C s
22 -5.779305 1 Cl s 333 5.171477 15 C s
52 -4.225750 2 C px 226 -3.880099 10 C s
54 3.851028 2 C pz 265 -3.723010 12 C s
53 -3.536437 2 C py 6 -3.340308 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279965D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.322014 4 C s 183 9.315835 8 C s
129 -6.716291 6 C s 158 -6.714007 7 C s
333 5.113830 15 C s 125 -4.390099 6 C s
154 -4.381102 7 C s 89 3.755885 4 C pz
185 -3.699445 8 C py 334 -3.564669 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294049D+00
MO Center= 7.4D-01, 3.2D-03, 2.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.473375 14 C s 358 -6.480691 16 C s
125 6.308098 6 C s 154 -6.322619 7 C s
222 4.952590 10 C s 261 -4.944420 12 C s
304 -4.217482 14 C s 362 4.216079 16 C s
86 2.693165 4 C s 183 -2.672518 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300222D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.402041 2 C s 86 -8.173316 4 C s
183 -8.174980 8 C s 50 5.357890 2 C pz
48 4.589828 2 C px 49 -4.524232 2 C py
125 4.496676 6 C s 154 4.477280 7 C s
43 -4.099436 2 C s 185 3.333052 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313515D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.293019 2 C s 226 -10.427088 10 C s
265 -10.424816 12 C s 129 -6.543620 6 C s
158 -6.545050 7 C s 47 6.441949 2 C s
90 5.993972 4 C s 187 5.990592 8 C s
266 4.700803 12 C px 329 4.681158 15 C s
Vector 228 Occ=0.000000D+00 E= 1.319903D+00
MO Center= 1.2D+00, 1.4D-03, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.936354 10 C s 261 -8.917353 12 C s
263 -8.012092 12 C py 225 -7.869471 10 C pz
304 -7.641805 14 C s 362 7.638849 16 C s
86 5.313938 4 C s 183 -5.296035 8 C s
300 -4.950523 14 C s 358 4.930956 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326039D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.035971 14 C s 358 9.023523 16 C s
51 8.390754 2 C s 226 -6.226439 10 C s
265 -6.229992 12 C s 329 -5.101915 15 C s
301 -4.272086 14 C px 359 -4.277219 16 C px
47 -4.091982 2 C s 125 3.897193 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326918D+00
MO Center= 9.4D-01, -1.9D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.993199 14 C s 358 -6.001410 16 C s
86 5.741085 4 C s 183 -5.736361 8 C s
304 -5.369457 14 C s 362 5.374896 16 C s
222 4.939539 10 C s 261 -4.940935 12 C s
184 -3.892474 8 C px 87 3.786891 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344282D+00
MO Center= 6.9D-01, -7.7D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.783472 2 C s 333 14.042051 15 C s
226 -13.851606 10 C s 265 -13.847905 12 C s
329 12.773918 15 C s 47 9.143128 2 C s
22 -8.386345 1 Cl s 52 -6.789654 2 C px
300 -6.479997 14 C s 358 -6.472551 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354466D+00
MO Center= 7.1D-01, 6.0D-02, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.557196 2 C s 226 -11.082768 10 C s
265 -11.080977 12 C s 51 6.986282 2 C s
125 -4.614812 6 C s 154 -4.611088 7 C s
48 4.274178 2 C px 333 3.959426 15 C s
52 3.737029 2 C px 22 3.622734 1 Cl s
Vector 233 Occ=0.000000D+00 E= 1.357825D+00
MO Center= -2.1D-01, -2.2D-02, 1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.551259 4 C s 183 -16.556936 8 C s
300 -8.520357 14 C s 358 8.528254 16 C s
189 5.231450 8 C py 93 5.099418 4 C pz
223 -5.097981 10 C px 262 5.000563 12 C px
49 4.640758 2 C py 125 -4.251930 6 C s
Vector 234 Occ=0.000000D+00 E= 1.360242D+00
MO Center= 2.1D-01, -8.9D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.376202 14 C s 358 -3.374400 16 C s
224 3.122813 10 C py 86 -3.059906 4 C s
183 3.054761 8 C s 262 -2.855280 12 C px
361 2.852795 16 C pz 264 2.785847 12 C pz
302 2.727434 14 C py 223 2.668299 10 C px
Vector 235 Occ=0.000000D+00 E= 1.378490D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 29.110828 2 C s 51 -17.303480 2 C s
129 8.588856 6 C s 158 8.592835 7 C s
43 -8.461722 2 C s 86 -5.288367 4 C s
183 -5.288835 8 C s 90 -4.941820 4 C s
187 -4.937086 8 C s 64 -4.867711 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386121D+00
MO Center= 9.1D-01, -3.0D-03, 4.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.038049 2 C s 300 -11.695790 14 C s
358 -11.682372 16 C s 329 9.801082 15 C s
51 7.445090 2 C s 183 -6.038398 8 C s
86 -5.999676 4 C s 129 -5.936448 6 C s
158 -5.942684 7 C s 48 4.814328 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390079D+00
MO Center= 6.3D-01, -2.5D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -17.888020 12 C s 86 17.796478 4 C s
222 17.878311 10 C s 183 -17.773053 8 C s
304 -13.409194 14 C s 362 13.405067 16 C s
224 -6.687092 10 C py 159 -6.388635 7 C px
264 -6.383980 12 C pz 130 6.343152 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394236D+00
MO Center= 3.7D-01, -3.6D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.701274 15 C s 300 -9.965272 14 C s
358 -9.966266 16 C s 125 -8.782978 6 C s
154 -8.785947 7 C s 86 7.482697 4 C s
183 7.493482 8 C s 226 -6.427659 10 C s
265 -6.428502 12 C s 333 5.987068 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404632D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.039041 4 C s 183 -14.044002 8 C s
304 -11.567120 14 C s 362 11.569449 16 C s
90 -8.296369 4 C s 187 8.296994 8 C s
125 -7.063653 6 C s 154 7.059036 7 C s
300 -6.871234 14 C s 358 6.858640 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418985D+00
MO Center= 8.3D-01, -2.7D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.755284 4 C s 183 5.608192 8 C s
329 5.119920 15 C s 47 -4.926326 2 C s
51 -3.525352 2 C s 129 3.109023 6 C s
158 3.093909 7 C s 332 -3.026295 15 C pz
154 -2.902860 7 C s 125 -2.560917 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419567D+00
MO Center= 7.9D-01, -1.3D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.775235 6 C s 154 -10.680977 7 C s
186 4.871070 8 C pz 88 4.828047 4 C py
183 -4.587921 8 C s 86 4.415779 4 C s
155 -3.223610 7 C px 126 3.178145 6 C px
261 -3.119223 12 C s 222 3.090225 10 C s
Vector 242 Occ=0.000000D+00 E= 1.433663D+00
MO Center= 5.3D-01, -9.2D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.429076 10 C s 261 -10.425313 12 C s
86 -6.540077 4 C s 183 6.549508 8 C s
125 -5.831393 6 C s 154 5.809879 7 C s
300 5.335219 14 C s 358 -5.345803 16 C s
88 -5.288901 4 C py 186 -5.051150 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437222D+00
MO Center= 7.4D-01, -7.3D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.500918 1 Cl s 52 6.135876 2 C px
125 4.764873 6 C s 154 4.779973 7 C s
329 -3.920758 15 C s 226 -3.620910 10 C s
265 -3.610151 12 C s 300 3.268752 14 C s
358 3.255916 16 C s 89 -2.242506 4 C pz
Vector 244 Occ=0.000000D+00 E= 1.440148D+00
MO Center= 5.7D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.908894 2 C s 125 -5.895806 6 C s
154 -5.896113 7 C s 300 4.505035 14 C s
358 4.504344 16 C s 329 -3.275396 15 C s
43 3.113429 2 C s 47 -3.031595 2 C s
89 2.705370 4 C pz 451 2.533497 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451273D+00
MO Center= 7.7D-01, -5.6D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.153204 15 C s 86 11.356828 4 C s
183 11.362727 8 C s 47 -5.812544 2 C s
334 -5.335035 15 C px 222 -5.147620 10 C s
261 -5.164200 12 C s 226 4.969872 10 C s
265 4.971586 12 C s 330 -4.331803 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452057D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.857447 14 C s 358 8.829454 16 C s
125 8.316262 6 C s 154 -8.332552 7 C s
157 4.197765 7 C pz 127 3.951288 6 C py
87 3.468390 4 C px 184 -3.435773 8 C px
222 -3.067900 10 C s 121 -3.041278 6 C s
Vector 247 Occ=0.000000D+00 E= 1.463610D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.599541 12 C px 227 6.512634 10 C px
92 5.767156 4 C py 190 5.686285 8 C pz
365 5.586192 16 C pz 125 5.387355 6 C s
154 -5.393915 7 C s 306 5.232677 14 C py
90 4.428272 4 C s 187 -4.426351 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474457D+00
MO Center= 3.2D-01, -5.2D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.784010 6 C s 154 -9.775564 7 C s
159 -7.550687 7 C px 130 7.450184 6 C px
91 -5.496436 4 C px 188 5.424164 8 C px
228 -4.270507 10 C py 268 -4.177254 12 C pz
380 -3.669367 17 H s 400 3.663975 19 H s
Vector 249 Occ=0.000000D+00 E= 1.479031D+00
MO Center= 8.1D-01, -1.6D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.804800 2 C s 333 9.920011 15 C s
52 -6.899443 2 C px 22 -5.899377 1 Cl s
154 5.606155 7 C s 125 5.570214 6 C s
222 -5.194239 10 C s 261 -5.188813 12 C s
329 -4.749716 15 C s 334 -4.559285 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488731D+00
MO Center= 4.1D-01, -1.7D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.748863 2 C s 333 12.438426 15 C s
226 -11.689670 10 C s 265 -11.689782 12 C s
47 10.842937 2 C s 329 8.926649 15 C s
22 -5.274016 1 Cl s 222 -4.411136 10 C s
261 -4.417646 12 C s 54 4.324511 2 C pz
Vector 251 Occ=0.000000D+00 E= 1.494839D+00
MO Center= 4.0D-01, -4.7D-02, 7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.994057 6 C s 154 -25.958489 7 C s
261 -16.398025 12 C s 222 16.262650 10 C s
300 -14.939011 14 C s 358 14.895725 16 C s
121 -6.395415 6 C s 150 6.363243 7 C s
296 4.929041 14 C s 354 -4.899117 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495440D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 14.543074 8 C s 86 14.469957 4 C s
222 -11.055683 10 C s 47 -10.926287 2 C s
261 -10.742618 12 C s 129 -7.151642 6 C s
158 -7.187392 7 C s 51 6.782652 2 C s
329 -3.774126 15 C s 179 -3.401670 8 C s
Vector 253 Occ=0.000000D+00 E= 1.502220D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.406515 10 C s 261 -16.458690 12 C s
125 9.309593 6 C s 154 -9.289579 7 C s
86 9.063312 4 C s 183 -8.955842 8 C s
304 -8.526747 14 C s 362 8.539299 16 C s
224 -6.292718 10 C py 264 -6.097292 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504775D+00
MO Center= 8.8D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.140108 2 C s 22 -8.169094 1 Cl s
226 -7.934516 10 C s 265 -7.933867 12 C s
333 7.310173 15 C s 90 6.185004 4 C s
187 6.186664 8 C s 129 -5.735025 6 C s
158 -5.727996 7 C s 47 -5.082246 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516688D+00
MO Center= 3.8D-01, -1.3D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.707677 15 C s 300 -9.983854 14 C s
358 -9.992397 16 C s 222 9.383967 10 C s
261 9.423036 12 C s 329 7.738316 15 C s
266 -4.017206 12 C px 52 -3.967692 2 C px
227 -3.978427 10 C px 304 3.674340 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518686D+00
MO Center= 2.8D-01, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.577323 10 C s 261 -9.548358 12 C s
262 5.425679 12 C px 223 -5.276276 10 C px
304 -4.969429 14 C s 362 4.982963 16 C s
86 4.634851 4 C s 183 -4.620050 8 C s
159 -3.752474 7 C px 92 -3.650164 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537123D+00
MO Center= 7.9D-01, 1.6D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.218606 4 C s 183 12.247529 8 C s
300 -8.651663 14 C s 358 -8.664299 16 C s
51 -7.365480 2 C s 47 6.936926 2 C s
329 6.377311 15 C s 22 5.980876 1 Cl s
52 4.601510 2 C px 54 -4.507277 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.551538D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.862783 10 C s 261 -14.798527 12 C s
86 7.136529 4 C s 183 -7.137843 8 C s
304 -6.746250 14 C s 362 6.736684 16 C s
185 3.281889 8 C py 89 3.215501 4 C pz
300 3.172160 14 C s 358 -3.186375 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555237D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.570651 2 C s 226 -11.136634 10 C s
265 -11.132988 12 C s 329 11.061906 15 C s
222 10.973655 10 C s 261 11.023148 12 C s
22 -9.481296 1 Cl s 333 7.151051 15 C s
52 -6.395065 2 C px 268 -6.266395 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560715D+00
MO Center= 6.1D-01, -1.7D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.082101 2 C s 47 8.815443 2 C s
52 6.980194 2 C px 129 -6.361174 6 C s
158 -6.364460 7 C s 226 -6.116698 10 C s
265 -6.113601 12 C s 329 -6.008856 15 C s
90 4.924074 4 C s 187 4.919724 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566136D+00
MO Center= 1.2D+00, -3.3D-03, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.649027 10 C s 261 -16.667701 12 C s
125 14.405218 6 C s 154 -14.403673 7 C s
226 -7.242124 10 C s 265 7.253495 12 C s
90 7.000930 4 C s 187 -7.004010 8 C s
300 6.659247 14 C s 358 -6.656142 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574274D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.935098 2 C s 129 -9.723907 6 C s
158 -9.722485 7 C s 333 9.168592 15 C s
334 -9.005740 15 C px 86 -5.934807 4 C s
183 -5.937814 8 C s 47 5.269688 2 C s
22 -5.106714 1 Cl s 125 -4.597283 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590602D+00
MO Center= 5.7D-01, -1.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -8.546523 4 C s 183 -8.556926 8 C s
22 8.349535 1 Cl s 52 8.204383 2 C px
47 -7.820793 2 C s 333 -6.919850 15 C s
334 6.144852 15 C px 43 4.922043 2 C s
129 4.896793 6 C s 158 4.891031 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597788D+00
MO Center= 1.4D+00, 1.6D-02, 4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.345939 6 C s 154 -8.342930 7 C s
268 -6.994583 12 C pz 228 -6.932464 10 C py
129 -5.083280 6 C s 158 5.079324 7 C s
300 -5.017920 14 C s 358 5.020684 16 C s
304 -4.938337 14 C s 362 4.934845 16 C s
Vector 265 Occ=0.000000D+00 E= 1.609746D+00
MO Center= 2.9D-01, -3.1D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.663453 4 C s 183 -16.648244 8 C s
47 16.338768 2 C s 300 6.453116 14 C s
358 6.457487 16 C s 329 -6.380194 15 C s
88 -4.194817 4 C py 82 3.978396 4 C s
179 3.975971 8 C s 51 -3.784767 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622580D+00
MO Center= 6.3D-01, 5.5D-02, -3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.776727 15 C s 300 -11.005432 14 C s
358 -11.007544 16 C s 125 -7.551245 6 C s
154 -7.572628 7 C s 129 -7.077060 6 C s
158 -7.089097 7 C s 51 6.034128 2 C s
325 -4.090280 15 C s 268 4.026901 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.623905D+00
MO Center= 6.8D-01, -6.6D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.641135 10 C s 261 -12.643275 12 C s
304 -8.941158 14 C s 362 8.944430 16 C s
86 8.402858 4 C s 183 -8.419262 8 C s
125 -3.934757 6 C s 154 3.909071 7 C s
262 3.090491 12 C px 223 -3.038907 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628470D+00
MO Center= -1.1D-01, -2.8D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.332291 8 C py 93 6.974074 4 C pz
304 6.994508 14 C s 362 -6.993458 16 C s
129 6.403690 6 C s 158 -6.387342 7 C s
90 6.030904 4 C s 187 -6.041553 8 C s
226 -6.029081 10 C s 265 6.019523 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638585D+00
MO Center= 7.0D-01, -1.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.967192 4 C s 183 13.965049 8 C s
47 -12.498523 2 C s 333 11.023239 15 C s
226 -6.729523 10 C s 265 -6.735671 12 C s
329 -5.368638 15 C s 51 4.308453 2 C s
43 3.983056 2 C s 48 -3.859507 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655661D+00
MO Center= 2.2D-01, -6.0D-02, 7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.385409 4 C s 183 -15.418416 8 C s
125 -11.262641 6 C s 154 11.261796 7 C s
222 -9.474676 10 C s 261 9.471643 12 C s
189 -6.231684 8 C py 93 -6.056826 4 C pz
264 4.974349 12 C pz 224 4.418509 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660219D+00
MO Center= 1.5D+00, -4.5D-01, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.763465 2 C s 86 -9.537629 4 C s
183 -9.442519 8 C s 22 4.908522 1 Cl s
52 4.801958 2 C px 329 4.427773 15 C s
51 -4.402588 2 C s 158 3.650606 7 C s
129 3.630350 6 C s 333 3.396490 15 C s
Vector 272 Occ=0.000000D+00 E= 1.668950D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.144662 10 C s 261 -28.154551 12 C s
86 22.545153 4 C s 183 -22.549168 8 C s
304 -10.858411 14 C s 362 10.859397 16 C s
224 -6.047504 10 C py 218 -6.004222 10 C s
257 6.006278 12 C s 262 5.884154 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673202D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.660251 15 C s 329 8.978580 15 C s
226 -8.084605 10 C s 265 -8.080426 12 C s
86 7.273062 4 C s 183 7.277999 8 C s
129 4.618322 6 C s 158 4.613549 7 C s
300 -3.973803 14 C s 358 -3.987620 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700699D+00
MO Center= 5.4D-01, 1.3D-02, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.567888 15 C s 47 11.296395 2 C s
358 -11.073663 16 C s 300 -10.933276 14 C s
226 10.748803 10 C s 265 10.801072 12 C s
51 -8.170075 2 C s 125 -7.972055 6 C s
154 -7.946913 7 C s 333 -7.587888 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703625D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.827140 10 C s 261 -27.865948 12 C s
300 14.983573 14 C s 358 -14.876389 16 C s
86 8.145233 4 C s 183 -8.142926 8 C s
268 6.829424 12 C pz 227 -6.031883 10 C px
228 6.048571 10 C py 218 -5.969817 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709310D+00
MO Center= -5.2D-02, -8.9D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.682976 4 C s 183 15.687796 8 C s
329 9.252707 15 C s 22 7.261148 1 Cl s
47 -6.665380 2 C s 52 6.492463 2 C px
333 -5.211361 15 C s 325 -4.055554 15 C s
82 -3.975703 4 C s 222 3.994728 10 C s
Vector 277 Occ=0.000000D+00 E= 1.730397D+00
MO Center= 1.3D+00, -3.3D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.741009 14 C s 362 -10.745591 16 C s
222 -7.412367 10 C s 261 7.427702 12 C s
90 6.017658 4 C s 187 -6.009562 8 C s
125 3.855454 6 C s 154 -3.853021 7 C s
129 3.733527 6 C s 158 -3.744718 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740278D+00
MO Center= 4.6D-01, -7.1D-02, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.377104 6 C s 154 -11.378841 7 C s
222 -10.837725 10 C s 261 10.821984 12 C s
304 7.129414 14 C s 362 -7.129495 16 C s
86 -5.735524 4 C s 183 5.755056 8 C s
263 4.599329 12 C py 225 4.436371 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782175D+00
MO Center= 2.9D-01, -1.7D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.825843 2 C s 329 -13.535941 15 C s
86 -11.042718 4 C s 183 -10.505750 8 C s
358 8.402538 16 C s 300 8.054520 14 C s
261 7.921659 12 C s 222 7.562788 10 C s
330 4.573769 15 C px 50 4.371110 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782701D+00
MO Center= 4.8D-01, -3.3D-02, 5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -26.662391 8 C s 86 26.419700 4 C s
125 -21.566393 6 C s 154 21.512702 7 C s
222 19.059037 10 C s 261 -18.881124 12 C s
300 17.615544 14 C s 358 -17.456543 16 C s
304 -12.381959 14 C s 362 12.357671 16 C s
Vector 281 Occ=0.000000D+00 E= 1.797650D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -19.642353 4 C s 183 -19.583638 8 C s
51 17.856840 2 C s 47 14.689340 2 C s
222 14.465882 10 C s 261 14.520545 12 C s
129 -8.673197 6 C s 158 -8.653628 7 C s
329 -6.346929 15 C s 226 -5.892695 10 C s
Vector 282 Occ=0.000000D+00 E= 1.814912D+00
MO Center= 1.1D+00, -2.0D-01, 2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -7.365025 10 C s 265 -7.241621 12 C s
86 6.815185 4 C s 333 5.813777 15 C s
183 5.770283 8 C s 51 5.658231 2 C s
154 -5.348269 7 C s 125 -5.260996 6 C s
47 -3.043384 2 C s 449 -3.015970 24 H s
Vector 283 Occ=0.000000D+00 E= 1.815639D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -21.273377 8 C s 86 20.912148 4 C s
222 10.829910 10 C s 261 -10.763662 12 C s
304 -7.681442 14 C s 362 7.683905 16 C s
185 5.898365 8 C py 89 5.549465 4 C pz
179 5.334538 8 C s 82 -5.213438 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825121D+00
MO Center= 5.4D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.032631 4 C s 183 -38.002387 8 C s
125 -20.647031 6 C s 154 20.636853 7 C s
222 18.463920 10 C s 261 -18.487213 12 C s
304 -15.638520 14 C s 362 15.634065 16 C s
82 -10.528096 4 C s 179 10.518837 8 C s
Vector 285 Occ=0.000000D+00 E= 1.843945D+00
MO Center= 7.9D-01, -2.1D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.477749 16 C s 300 9.180352 14 C s
183 -6.881254 8 C s 86 -6.640459 4 C s
329 -6.562804 15 C s 154 5.868239 7 C s
125 5.597188 6 C s 354 -4.059241 16 C s
296 -4.014631 14 C s 314 -3.740157 14 C dxx
Vector 286 Occ=0.000000D+00 E= 1.844383D+00
MO Center= 6.8D-01, -1.0D-02, 5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.325674 10 C s 261 -34.380992 12 C s
218 -11.859306 10 C s 257 11.884033 12 C s
264 -9.368292 12 C pz 224 -9.056820 10 C py
241 -7.971878 10 C dzz 278 7.791530 12 C dyy
280 7.741946 12 C dzz 300 7.594593 14 C s
Vector 287 Occ=0.000000D+00 E= 1.854607D+00
MO Center= -8.6D-02, 1.4D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.213485 10 C s 261 22.164543 12 C s
47 15.166421 2 C s 86 -13.469709 4 C s
183 -13.496225 8 C s 300 -9.867329 14 C s
358 -9.876350 16 C s 6 9.072067 1 Cl s
218 -7.838592 10 C s 257 -7.825752 12 C s
Vector 288 Occ=0.000000D+00 E= 1.900931D+00
MO Center= 9.7D-01, -9.7D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.962269 15 C s 47 14.121392 2 C s
300 -14.067591 14 C s 358 -13.919228 16 C s
183 -10.028739 8 C s 86 -9.977257 4 C s
51 -9.300519 2 C s 154 6.350584 7 C s
125 6.169383 6 C s 6 5.437214 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904366D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.438986 10 C s 261 -21.466014 12 C s
125 15.730825 6 C s 358 -15.737440 16 C s
154 -15.658093 7 C s 300 15.629654 14 C s
296 -5.758811 14 C s 354 5.781295 16 C s
257 5.379341 12 C s 121 -5.339248 6 C s
Vector 290 Occ=0.000000D+00 E= 1.933107D+00
MO Center= 2.5D-01, 9.4D-02, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.996449 15 C s 300 -18.220452 14 C s
358 -18.227140 16 C s 51 11.711297 2 C s
47 10.920552 2 C s 226 -8.949763 10 C s
265 -8.948055 12 C s 325 -8.847468 15 C s
6 -8.029658 1 Cl s 222 6.411912 10 C s
Vector 291 Occ=0.000000D+00 E= 1.959840D+00
MO Center= 8.4D-01, -3.9D-02, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.694705 10 C s 261 -34.704844 12 C s
86 12.792612 4 C s 183 -12.793969 8 C s
304 -11.545434 14 C s 362 11.544153 16 C s
218 -8.954445 10 C s 257 8.957730 12 C s
224 -7.498637 10 C py 264 -7.176529 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986277D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 28.864753 4 C s 183 28.881521 8 C s
47 -15.063127 2 C s 6 11.368532 1 Cl s
329 10.847499 15 C s 82 -10.303916 4 C s
179 -10.308834 8 C s 185 -6.728784 8 C py
200 -6.637783 8 C dyy 105 -6.508056 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003950D+00
MO Center= 4.2D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.295329 10 C s 261 -21.299753 12 C s
125 17.538544 6 C s 154 -17.541892 7 C s
300 10.062875 14 C s 358 -10.056353 16 C s
86 -9.606331 4 C s 183 9.620234 8 C s
224 -5.722968 10 C py 264 -5.598759 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017267D+00
MO Center= -8.9D-02, -5.5D-02, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.652334 4 C s 183 35.648214 8 C s
47 -13.490478 2 C s 82 -12.381257 4 C s
179 -12.380572 8 C s 222 -11.383817 10 C s
261 -11.365392 12 C s 185 -9.928873 8 C py
89 9.326785 4 C pz 125 -9.083580 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041813D+00
MO Center= 5.6D-02, -6.9D-02, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.859675 4 C s 183 -16.903936 8 C s
222 16.942374 10 C s 261 -16.926656 12 C s
125 -8.012336 6 C s 154 8.022942 7 C s
304 -7.743487 14 C s 362 7.744836 16 C s
185 6.362112 8 C py 89 6.003228 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087021D+00
MO Center= 4.8D-01, -9.2D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.123685 10 C s 261 19.158770 12 C s
226 -10.223096 10 C s 265 -10.228291 12 C s
218 -8.934058 10 C s 257 -8.941450 12 C s
51 7.327774 2 C s 22 6.383163 1 Cl s
280 -6.071955 12 C dzz 6 -5.988675 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126255D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.004189 4 C s 183 -44.983810 8 C s
125 -35.308045 6 C s 154 35.302899 7 C s
222 27.661720 10 C s 261 -27.659554 12 C s
304 -19.620625 14 C s 362 19.624531 16 C s
185 12.250691 8 C py 89 11.983126 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187008D+00
MO Center= 3.0D-01, -7.4D-02, 9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.643431 6 C s 154 -9.640978 7 C s
300 8.963847 14 C s 358 -8.959582 16 C s
107 5.290632 5 H s 204 -5.290981 9 H s
261 -4.231710 12 C s 200 4.205188 8 C dyy
222 4.225914 10 C s 105 -3.860784 4 C dzz
Vector 299 Occ=0.000000D+00 E= 2.416601D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.071948 4 C s 183 -10.071425 8 C s
222 6.688563 10 C s 261 -6.689007 12 C s
125 -3.636639 6 C s 154 3.637384 7 C s
185 3.503491 8 C py 304 -3.410187 14 C s
362 3.410883 16 C s 89 3.360317 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452693D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.797690 2 C s 51 -3.712480 2 C s
86 -2.682861 4 C s 183 -2.680556 8 C s
70 -2.636148 3 H s 22 2.606839 1 Cl s
54 -2.376981 2 C pz 43 -2.302084 2 C s
53 2.127543 2 C py 48 1.798532 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509052D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.155276 2 C s 125 -4.042886 6 C s
154 -4.045022 7 C s 86 3.524654 4 C s
183 3.530841 8 C s 129 -2.459503 6 C s
158 -2.457433 7 C s 47 2.328441 2 C s
52 2.035165 2 C px 30 1.799132 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537946D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.466892 10 C s 261 -12.466053 12 C s
86 10.921652 4 C s 183 -10.921738 8 C s
125 5.838770 6 C s 154 -5.839342 7 C s
90 3.737983 4 C s 187 -3.737501 8 C s
129 3.504782 6 C s 158 -3.506619 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589648D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.713286 1 Cl s 52 7.704579 2 C px
129 4.702429 6 C s 158 4.702281 7 C s
51 -4.509883 2 C s 90 -2.933850 4 C s
187 -2.934066 8 C s 226 -2.657308 10 C s
265 -2.657373 12 C s 93 -2.205877 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667331D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.137558 4 C s 183 -8.138443 8 C s
185 3.608678 8 C py 89 3.501291 4 C pz
82 -2.891610 4 C s 179 2.891546 8 C s
304 -2.702778 14 C s 362 2.703125 16 C s
125 -2.012885 6 C s 154 2.014024 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736704D+00
MO Center= -1.5D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.528647 2 C s 51 5.592365 2 C s
333 5.416358 15 C s 86 -5.095768 4 C s
183 -5.096060 8 C s 226 -4.866424 10 C s
265 -4.866882 12 C s 22 -4.135801 1 Cl s
43 -3.370081 2 C s 50 2.956430 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813979D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.692593 1 Cl s 48 3.819639 2 C px
47 3.747732 2 C s 86 -2.188059 4 C s
183 -2.188101 8 C s 61 -1.809489 2 C dxx
43 -1.756668 2 C s 333 -1.643631 15 C s
16 1.536968 1 Cl px 50 1.476269 2 C pz
Vector 307 Occ=0.000000D+00 E= 2.829373D+00
MO Center= -7.2D-02, -1.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.103919 2 C s 86 -5.729764 4 C s
183 -5.732975 8 C s 329 4.270130 15 C s
6 -3.703735 1 Cl s 125 3.492976 6 C s
154 3.496073 7 C s 300 -3.148303 14 C s
358 -3.148317 16 C s 129 -2.533199 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867656D+00
MO Center= 1.4D-01, 6.0D-02, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.560325 10 C s 261 -9.564715 12 C s
300 4.676002 14 C s 358 -4.678691 16 C s
304 -3.650416 14 C s 362 3.650329 16 C s
86 3.247427 4 C s 183 -3.246222 8 C s
125 1.857643 6 C s 154 -1.855197 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872830D+00
MO Center= 3.0D-01, -3.0D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.856295 15 C s 129 -3.519822 6 C s
158 -3.518155 7 C s 86 3.388596 4 C s
183 3.390956 8 C s 222 -3.010762 10 C s
261 -3.002329 12 C s 22 -2.600095 1 Cl s
52 -2.261857 2 C px 51 2.176518 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896799D+00
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.882082 2 C s 329 -5.473762 15 C s
333 5.127236 15 C s 226 -4.156193 10 C s
265 -4.156735 12 C s 6 -2.648366 1 Cl s
22 -2.488308 1 Cl s 68 2.394449 3 H s
449 2.160916 24 H s 50 1.762023 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916751D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.982257 14 C s 358 -2.982466 16 C s
86 -2.630273 4 C s 183 2.632146 8 C s
381 -1.936911 17 H s 401 1.936405 19 H s
185 -1.600690 8 C py 89 -1.546674 4 C pz
125 1.492049 6 C s 154 -1.493444 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931630D+00
MO Center= 6.3D-01, -3.8D-01, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.859048 4 C s 183 8.866682 8 C s
47 -5.131798 2 C s 329 4.007661 15 C s
125 -2.750953 6 C s 154 -2.756497 7 C s
222 -2.614429 10 C s 261 -2.606230 12 C s
333 -2.194033 15 C s 82 -2.064276 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975508D+00
MO Center= 8.7D-01, 2.8D-02, 1.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.000764 14 C s 358 -3.986289 16 C s
304 -2.669035 14 C s 362 2.664566 16 C s
267 -2.467687 12 C py 229 -2.385157 10 C pz
90 -2.354136 4 C s 187 2.356935 8 C s
222 -2.259562 10 C s 261 2.245992 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978029D+00
MO Center= 5.3D-01, -2.0D-02, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.851864 2 C s 333 2.759477 15 C s
48 2.447257 2 C px 222 2.245552 10 C s
261 2.252106 12 C s 68 -2.042206 3 H s
439 1.725588 23 H s 6 1.530551 1 Cl s
449 1.436651 24 H s 226 -1.389086 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007895D+00
MO Center= 9.1D-01, 3.6D-02, -8.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.717739 14 C s 358 7.719994 16 C s
222 -5.804746 10 C s 261 -5.812738 12 C s
86 5.647272 4 C s 183 5.651354 8 C s
51 3.612130 2 C s 329 -3.350282 15 C s
129 -2.785712 6 C s 158 -2.786361 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044066D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -5.412484 8 C s 47 5.374386 2 C s
86 -5.394271 4 C s 333 -5.291376 15 C s
329 -3.865887 15 C s 222 3.351432 10 C s
261 3.353559 12 C s 449 -2.924148 24 H s
419 2.863560 21 H s 459 2.867047 25 H s
Vector 317 Occ=0.000000D+00 E= 3.060037D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.395308 4 C s 183 -8.396341 8 C s
125 -7.042800 6 C s 154 7.042446 7 C s
304 -4.916266 14 C s 362 4.917918 16 C s
222 -2.820319 10 C s 261 2.820244 12 C s
89 2.428716 4 C pz 185 2.375767 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083714D+00
MO Center= 6.6D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.140613 4 C s 183 8.132625 8 C s
51 7.336781 2 C s 329 6.184283 15 C s
222 -5.483954 10 C s 261 -5.480778 12 C s
226 -4.367272 10 C s 265 -4.370253 12 C s
330 -4.034111 15 C px 333 3.839633 15 C s
Vector 319 Occ=0.000000D+00 E= 3.100976D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.671668 14 C s 358 7.671666 16 C s
329 -6.886305 15 C s 222 -5.068581 10 C s
261 -5.071971 12 C s 86 4.187445 4 C s
183 4.182334 8 C s 301 -2.099506 14 C px
359 -2.060475 16 C px 129 -1.777071 6 C s
Vector 320 Occ=0.000000D+00 E= 3.131136D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.229462 14 C s 358 -4.179836 16 C s
126 -3.550568 6 C px 155 3.532574 7 C px
379 2.595916 17 H s 399 -2.571407 19 H s
183 2.435322 8 C s 86 -2.344665 4 C s
225 1.968856 10 C pz 263 1.882191 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132036D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.940117 2 C s 86 -4.925991 4 C s
183 -4.884997 8 C s 329 3.741464 15 C s
22 -3.249460 1 Cl s 158 -2.935294 7 C s
129 -2.910067 6 C s 358 -2.745246 16 C s
90 2.730551 4 C s 187 2.705917 8 C s
Vector 322 Occ=0.000000D+00 E= 3.154367D+00
MO Center= 5.6D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.161857 4 C s 183 -5.158882 8 C s
125 -4.668670 6 C s 154 4.669949 7 C s
222 4.222891 10 C s 261 -4.219601 12 C s
243 -2.676354 11 H s 282 2.677203 13 H s
389 2.633045 18 H s 409 -2.633803 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178767D+00
MO Center= 1.1D+00, -4.4D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.548162 2 C s 329 8.399425 15 C s
333 5.932092 15 C s 22 -5.043792 1 Cl s
222 -4.202299 10 C s 261 -4.200220 12 C s
129 -4.022449 6 C s 158 -4.020093 7 C s
226 -3.731530 10 C s 265 -3.734499 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194186D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.562864 6 C s 154 -4.571081 7 C s
300 4.504444 14 C s 358 -4.518308 16 C s
302 4.455144 14 C py 361 4.380101 16 C pz
429 3.924900 22 H s 469 -3.922869 26 H s
86 -3.627431 4 C s 183 3.637804 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218284D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.672379 2 C s 226 -3.300097 10 C s
265 -3.299372 12 C s 86 -3.103338 4 C s
183 -3.101075 8 C s 22 -3.070350 1 Cl s
68 2.752042 3 H s 47 2.636872 2 C s
90 2.578631 4 C s 187 2.577750 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235510D+00
MO Center= 2.3D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.513092 6 C s 154 -6.505249 7 C s
86 -3.527886 4 C s 183 3.519639 8 C s
222 -2.336456 10 C s 261 2.337876 12 C s
300 2.345134 14 C s 358 -2.338793 16 C s
157 2.258917 7 C pz 127 2.149981 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260886D+00
MO Center= 6.7D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.840140 14 C s 358 5.838730 16 C s
125 4.909329 6 C s 154 4.908391 7 C s
22 4.215821 1 Cl s 86 -3.799603 4 C s
183 -3.796038 8 C s 107 -3.114262 5 H s
204 -3.112305 9 H s 89 -2.870473 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.301886D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.448679 4 C s 183 2.460333 8 C s
300 -2.244646 14 C s 358 -2.245207 16 C s
51 2.129575 2 C s 107 2.098747 5 H s
204 2.103260 9 H s 47 2.015978 2 C s
82 -1.876642 4 C s 179 -1.880591 8 C s
Vector 329 Occ=0.000000D+00 E= 3.306882D+00
MO Center= 5.2D-01, -2.6D-02, 5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.478944 4 C s 183 7.456414 8 C s
222 -6.291839 10 C s 261 -6.294815 12 C s
51 5.955662 2 C s 300 4.696321 14 C s
358 4.700564 16 C s 47 -4.330015 2 C s
226 -4.298970 10 C s 265 -4.298536 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318470D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.445181 4 C s 183 -9.457043 8 C s
125 -8.963917 6 C s 154 8.964546 7 C s
185 4.336048 8 C py 89 4.166495 4 C pz
155 3.490140 7 C px 126 -3.410103 6 C px
300 -2.908425 14 C s 358 2.901389 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341394D+00
MO Center= -9.7D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.358323 10 C s 261 -8.357603 12 C s
86 7.559669 4 C s 183 -7.555822 8 C s
264 -4.989282 12 C pz 224 -4.729965 10 C py
389 4.642016 18 H s 409 -4.640187 20 H s
304 -4.577335 14 C s 362 4.579379 16 C s
Vector 332 Occ=0.000000D+00 E= 3.364160D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.897834 10 C s 265 5.899724 12 C s
51 -5.029042 2 C s 333 -4.391441 15 C s
47 -4.024771 2 C s 222 3.950045 10 C s
261 3.945108 12 C s 329 -2.509860 15 C s
300 -2.239272 14 C s 358 -2.241741 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382427D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.062367 15 C s 47 5.638314 2 C s
300 -5.087076 14 C s 358 -5.088741 16 C s
86 -2.757029 4 C s 125 2.762402 6 C s
154 2.754930 7 C s 183 -2.751215 8 C s
222 2.331118 10 C s 261 2.332863 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393245D+00
MO Center= 9.6D-01, -4.2D-02, 8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.728363 10 C s 261 -4.737455 12 C s
264 -4.543685 12 C pz 224 -4.268409 10 C py
243 3.741602 11 H s 282 -3.741686 13 H s
304 -3.078492 14 C s 362 3.077138 16 C s
86 2.554082 4 C s 218 -2.559072 10 C s
Vector 335 Occ=0.000000D+00 E= 3.398134D+00
MO Center= 5.0D-01, -3.0D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.741643 15 C s 439 2.419521 23 H s
47 2.362652 2 C s 154 2.199819 7 C s
125 2.186070 6 C s 330 -2.100047 15 C px
243 -1.833988 11 H s 282 -1.827330 13 H s
389 1.804079 18 H s 409 1.808661 20 H s
Vector 336 Occ=0.000000D+00 E= 3.414259D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.340989 4 C s 183 -16.343868 8 C s
222 12.496358 10 C s 261 -12.495077 12 C s
125 -10.004447 6 C s 154 10.004908 7 C s
304 -7.225751 14 C s 362 7.228508 16 C s
185 6.394180 8 C py 89 6.219003 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.442990D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.729033 15 C s 449 -2.633242 24 H s
330 -1.961098 15 C px 68 -1.928438 3 H s
300 -1.911162 14 C s 358 -1.906513 16 C s
261 1.612099 12 C s 222 1.602700 10 C s
334 1.316068 15 C px 305 -1.239531 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448820D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.438340 15 C s 300 -4.374644 14 C s
358 -4.392625 16 C s 47 3.122986 2 C s
451 -2.300579 24 H s 51 -2.280530 2 C s
303 -1.999556 14 C pz 334 -1.951751 15 C px
360 1.951555 16 C py 222 1.913633 10 C s
Vector 339 Occ=0.000000D+00 E= 3.453542D+00
MO Center= 5.4D-01, -1.5D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.046162 4 C s 183 -3.037429 8 C s
185 2.782225 8 C py 300 2.608057 14 C s
358 -2.578856 16 C s 89 2.527810 4 C pz
261 -2.515214 12 C s 222 2.495542 10 C s
107 2.435831 5 H s 204 -2.436848 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469454D+00
MO Center= -7.8D-03, -3.0D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.739288 2 C s 47 4.331706 2 C s
226 -4.290512 10 C s 265 -4.288587 12 C s
333 2.615415 15 C s 222 -2.422850 10 C s
261 -2.422959 12 C s 87 1.808305 4 C px
184 1.788948 8 C px 262 1.762983 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472703D+00
MO Center= 1.1D+00, -1.2D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.657222 10 C s 261 -9.658979 12 C s
86 6.220048 4 C s 183 -6.217210 8 C s
300 4.730135 14 C s 358 -4.725287 16 C s
224 -3.579508 10 C py 264 -3.596400 12 C pz
125 -3.123807 6 C s 154 3.122874 7 C s
Vector 342 Occ=0.000000D+00 E= 3.494057D+00
MO Center= 3.4D-01, -1.4D-03, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.446347 2 C s 226 -4.747355 10 C s
265 -4.746871 12 C s 47 -4.197382 2 C s
333 3.754298 15 C s 329 3.072645 15 C s
129 -3.035782 6 C s 158 -3.034545 7 C s
90 2.753564 4 C s 187 2.753299 8 C s
Vector 343 Occ=0.000000D+00 E= 3.519115D+00
MO Center= 9.8D-01, -2.3D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.651189 4 C s 183 -19.641846 8 C s
222 13.106356 10 C s 261 -13.108153 12 C s
125 -11.858191 6 C s 154 11.853407 7 C s
304 -8.985662 14 C s 362 8.989562 16 C s
300 -6.462176 14 C s 358 6.446572 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536430D+00
MO Center= -1.6D-01, 7.5D-03, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.084502 4 C s 183 -6.062490 8 C s
125 -5.737677 6 C s 154 5.728672 7 C s
222 3.182423 10 C s 261 -3.189632 12 C s
88 2.561602 4 C py 127 -2.511893 6 C py
186 2.477167 8 C pz 93 2.330127 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.538951D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.747680 8 C s 86 5.674226 4 C s
300 -4.454921 14 C s 358 -4.464020 16 C s
51 -3.353646 2 C s 226 3.320228 10 C s
265 3.308522 12 C s 185 -3.206672 8 C py
52 -3.179882 2 C px 266 -3.106876 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554083D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.272079 15 C s 86 4.335357 4 C s
183 4.321361 8 C s 300 -3.773852 14 C s
358 -3.773752 16 C s 47 -3.544950 2 C s
125 -3.266140 6 C s 154 -3.259178 7 C s
51 2.173114 2 C s 185 -1.855635 8 C py
Vector 347 Occ=0.000000D+00 E= 3.579061D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.474101 4 C s 183 6.503916 8 C s
329 4.966958 15 C s 300 -2.930966 14 C s
358 -2.927161 16 C s 47 -2.637574 2 C s
82 -2.267721 4 C s 179 -2.274410 8 C s
379 2.049447 17 H s 399 2.049082 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592583D+00
MO Center= 1.0D+00, 1.2D-01, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.298599 4 C s 183 -14.298530 8 C s
222 11.023214 10 C s 261 -11.022580 12 C s
304 -5.898651 14 C s 362 5.900993 16 C s
125 -5.606511 6 C s 154 5.610792 7 C s
129 4.260552 6 C s 158 -4.256122 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599845D+00
MO Center= 1.4D+00, -1.7D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.297720 4 C s 183 -10.282186 8 C s
222 8.647179 10 C s 261 -8.632551 12 C s
304 -5.346317 14 C s 362 5.343274 16 C s
185 4.135897 8 C py 89 3.947547 4 C pz
125 -3.111370 6 C s 154 3.098749 7 C s
Vector 350 Occ=0.000000D+00 E= 3.603945D+00
MO Center= -3.9D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.671586 2 C s 226 -5.061761 10 C s
265 -5.075449 12 C s 129 -4.790988 6 C s
158 -4.778909 7 C s 333 3.084227 15 C s
186 2.326683 8 C pz 183 2.268431 8 C s
90 2.213670 4 C s 187 2.215625 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621319D+00
MO Center= -1.8D-01, 6.0D-02, -7.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.165180 10 C s 261 -3.158328 12 C s
125 -2.717172 6 C s 154 2.711325 7 C s
93 -2.242426 4 C pz 184 2.180317 8 C px
88 -2.141421 4 C py 186 -2.148350 8 C pz
87 -2.122673 4 C px 189 -2.130309 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645360D+00
MO Center= 8.2D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.364448 12 C s 222 5.264880 10 C s
300 4.327429 14 C s 358 -4.214495 16 C s
125 2.385971 6 C s 154 -2.292141 7 C s
429 -2.049437 22 H s 469 2.044826 26 H s
183 -1.743464 8 C s 156 1.612840 7 C py
Vector 353 Occ=0.000000D+00 E= 3.645572D+00
MO Center= 3.5D-01, -7.4D-02, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.437052 4 C s 47 7.316843 2 C s
183 -7.348157 8 C s 51 -6.670241 2 C s
329 -5.873317 15 C s 358 2.950463 16 C s
300 2.775624 14 C s 330 2.627717 15 C px
222 -2.525506 10 C s 154 2.362732 7 C s
Vector 354 Occ=0.000000D+00 E= 3.655621D+00
MO Center= 3.7D-01, -3.3D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.581507 4 C s 183 -14.639665 8 C s
125 -10.488370 6 C s 154 10.494819 7 C s
185 5.820800 8 C py 89 5.665554 4 C pz
129 5.243672 6 C s 158 -5.235156 7 C s
82 -3.578515 4 C s 179 3.595315 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665267D+00
MO Center= 3.8D-01, -4.5D-02, 6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.067611 4 C s 183 8.993828 8 C s
222 -6.773813 10 C s 261 -6.784001 12 C s
300 5.719485 14 C s 358 5.716372 16 C s
329 -4.458705 15 C s 185 -3.600154 8 C py
82 -3.520677 4 C s 179 -3.501885 8 C s
Vector 356 Occ=0.000000D+00 E= 3.666769D+00
MO Center= 7.9D-01, 2.5D-02, 6.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.152410 2 C s 86 -6.812377 4 C s
183 -6.781765 8 C s 222 6.139664 10 C s
261 6.144506 12 C s 129 3.161456 6 C s
158 3.170559 7 C s 51 -3.108047 2 C s
48 2.738652 2 C px 88 -2.631301 4 C py
Vector 357 Occ=0.000000D+00 E= 3.679560D+00
MO Center= 1.7D-01, -3.3D-02, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.798204 4 C s 183 -6.774734 8 C s
49 2.207235 2 C py 88 2.023875 4 C py
50 1.930639 2 C pz 186 1.904784 8 C pz
222 -1.525965 10 C s 261 1.527469 12 C s
156 1.445660 7 C py 128 1.413068 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692632D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.767559 10 C s 261 -7.750713 12 C s
304 -3.534530 14 C s 362 3.536868 16 C s
300 3.153146 14 C s 358 -3.157915 16 C s
125 -2.877486 6 C s 154 2.888095 7 C s
183 -2.612428 8 C s 86 2.551379 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697376D+00
MO Center= 1.3D+00, -2.8D-01, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.846108 10 C s 261 -8.438156 12 C s
86 -6.807097 4 C s 358 -5.142149 16 C s
264 -4.663592 12 C pz 300 4.625574 14 C s
224 -4.528808 10 C py 125 4.347192 6 C s
183 3.937498 8 C s 154 -3.823592 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697486D+00
MO Center= 6.1D-01, -2.7D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.747264 8 C s 86 11.492841 4 C s
47 -9.534433 2 C s 329 -6.921913 15 C s
185 -4.441026 8 C py 51 -4.088581 2 C s
265 3.981389 12 C s 226 3.903000 10 C s
179 -3.591060 8 C s 89 3.559165 4 C pz
Vector 361 Occ=0.000000D+00 E= 3.708634D+00
MO Center= 4.3D-01, 6.6D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.381852 2 C s 86 7.163133 4 C s
183 7.174508 8 C s 222 -5.435092 10 C s
261 -5.457218 12 C s 329 4.792690 15 C s
333 4.066156 15 C s 82 -3.037408 4 C s
179 -3.041885 8 C s 330 -2.889193 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724887D+00
MO Center= 1.3D+00, -7.1D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.011596 10 C s 261 3.011044 12 C s
330 2.695910 15 C px 218 -2.396683 10 C s
257 -2.396289 12 C s 47 -2.284747 2 C s
243 2.197357 11 H s 282 2.196753 13 H s
359 -2.168791 16 C px 301 -2.130270 14 C px
Vector 363 Occ=0.000000D+00 E= 3.738824D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.084423 4 C s 183 -6.107241 8 C s
125 4.999847 6 C s 154 -4.990225 7 C s
222 4.307743 10 C s 261 -4.298026 12 C s
223 -3.701964 10 C px 262 3.708002 12 C px
419 1.939752 21 H s 459 -1.937033 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753818D+00
MO Center= 1.2D+00, -2.4D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.575854 4 C s 183 14.572270 8 C s
222 -8.382294 10 C s 261 -8.385561 12 C s
125 -6.244617 6 C s 154 -6.254469 7 C s
329 6.216888 15 C s 47 -5.904890 2 C s
185 -5.800282 8 C py 89 5.598808 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774571D+00
MO Center= 3.8D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.358446 4 C s 183 -18.349444 8 C s
222 15.607028 10 C s 261 -15.611937 12 C s
125 -9.209087 6 C s 154 9.207604 7 C s
304 -9.237214 14 C s 362 9.237174 16 C s
185 6.248871 8 C py 89 5.858537 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782519D+00
MO Center= 7.5D-01, 3.9D-02, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.421997 2 C s 129 -2.690671 6 C s
158 -2.680980 7 C s 47 2.159233 2 C s
183 2.156809 8 C s 86 2.115105 4 C s
268 -2.109865 12 C pz 65 -2.066143 2 C dyz
228 2.030096 10 C py 22 -1.785539 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.797367D+00
MO Center= 4.1D-01, -8.8D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.423767 2 C s 86 4.298767 4 C s
183 4.301855 8 C s 329 3.920790 15 C s
222 -3.577423 10 C s 261 -3.575993 12 C s
300 -2.740602 14 C s 358 -2.738648 16 C s
52 -2.266181 2 C px 89 2.258311 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.812295D+00
MO Center= 9.1D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.397665 6 C s 154 6.401857 7 C s
86 5.957267 4 C s 183 -5.953206 8 C s
155 3.364559 7 C px 126 -3.299702 6 C px
304 -2.557999 14 C s 362 2.557008 16 C s
222 2.293905 10 C s 261 -2.298206 12 C s
Vector 369 Occ=0.000000D+00 E= 3.826823D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.310018 4 C s 183 5.320747 8 C s
329 -4.257244 15 C s 300 2.737499 14 C s
358 2.736856 16 C s 52 2.684100 2 C px
22 2.423083 1 Cl s 218 -2.016106 10 C s
257 -2.016669 12 C s 330 1.797070 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855689D+00
MO Center= 9.0D-02, -2.4D-02, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.843295 2 C s 226 -4.100998 10 C s
265 -4.101358 12 C s 333 3.319570 15 C s
51 2.971802 2 C s 50 2.361561 2 C pz
86 -2.262982 4 C s 183 -2.251923 8 C s
49 -2.071491 2 C py 185 1.860502 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867279D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.754570 4 C s 183 -3.758311 8 C s
222 3.138426 10 C s 261 -3.140800 12 C s
304 -2.053461 14 C s 362 2.054361 16 C s
121 1.665162 6 C s 150 -1.667077 7 C s
82 -1.615700 4 C s 125 -1.613646 6 C s
Vector 372 Occ=0.000000D+00 E= 3.876299D+00
MO Center= 5.9D-01, -2.1D-02, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.849887 4 C s 183 -4.855408 8 C s
300 -2.673031 14 C s 358 2.670964 16 C s
125 -2.591322 6 C s 154 2.591402 7 C s
222 -2.475924 10 C s 261 2.477013 12 C s
304 -2.404319 14 C s 362 2.405055 16 C s
Vector 373 Occ=0.000000D+00 E= 3.885917D+00
MO Center= 5.2D-01, -2.0D-02, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.163315 6 C s 154 -3.157958 7 C s
155 -2.450978 7 C px 126 2.427576 6 C px
261 2.414423 12 C s 222 -2.384215 10 C s
183 -2.010275 8 C s 399 1.988032 19 H s
88 1.974636 4 C py 379 -1.982823 17 H s
Vector 374 Occ=0.000000D+00 E= 3.890585D+00
MO Center= 2.1D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.487815 4 C s 183 10.479377 8 C s
47 -6.691373 2 C s 226 5.460327 10 C s
265 5.465913 12 C s 333 -5.043533 15 C s
222 -4.490888 10 C s 261 -4.486631 12 C s
22 4.206394 1 Cl s 329 -3.933536 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894635D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.218845 2 C s 300 5.675193 14 C s
358 5.680164 16 C s 222 -4.575280 10 C s
261 -4.557200 12 C s 329 -3.521656 15 C s
218 1.998421 10 C s 257 1.995538 12 C s
43 -1.977771 2 C s 48 1.916088 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905767D+00
MO Center= 4.6D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.517036 4 C s 183 -11.513948 8 C s
125 -7.851983 6 C s 154 7.863594 7 C s
222 6.708403 10 C s 261 -6.738292 12 C s
185 4.815040 8 C py 89 4.597498 4 C pz
129 4.144211 6 C s 158 -4.137799 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911154D+00
MO Center= -8.4D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.367759 2 C s 226 -7.180815 10 C s
265 -7.169145 12 C s 333 5.163712 15 C s
22 -3.088613 1 Cl s 54 3.062661 2 C pz
53 -2.722024 2 C py 90 2.308490 4 C s
187 2.296060 8 C s 43 2.233900 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934393D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.112798 6 C s 154 -10.116796 7 C s
86 -6.982481 4 C s 183 6.994857 8 C s
304 5.188442 14 C s 362 -5.188486 16 C s
185 -3.387595 8 C py 89 -3.253312 4 C pz
222 -2.856735 10 C s 261 2.861195 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954267D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.137045 2 C s 183 -2.539090 8 C s
86 -2.514522 4 C s 51 2.501051 2 C s
333 2.409030 15 C s 43 -2.120828 2 C s
50 2.025082 2 C pz 226 -1.860931 10 C s
265 -1.864511 12 C s 49 -1.784038 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962369D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.980584 10 C s 261 -10.973817 12 C s
125 5.758507 6 C s 154 -5.768980 7 C s
300 3.761996 14 C s 358 -3.763821 16 C s
86 -3.175741 4 C s 183 3.163936 8 C s
224 -3.037554 10 C py 264 -3.015694 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974710D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.803939 2 C s 125 -4.810772 6 C s
154 -4.812058 7 C s 329 3.531623 15 C s
300 -2.757460 14 C s 358 -2.753675 16 C s
68 -2.554121 3 H s 183 2.336159 8 C s
86 2.307090 4 C s 185 -2.277624 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986156D+00
MO Center= 6.6D-01, -4.2D-02, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.904681 4 C s 183 -5.924244 8 C s
125 -5.774226 6 C s 154 5.768274 7 C s
222 3.788991 10 C s 261 -3.778880 12 C s
129 2.707520 6 C s 158 -2.700403 7 C s
300 2.291053 14 C s 358 -2.294890 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993493D+00
MO Center= 5.1D-01, -1.7D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.920460 4 C s 183 -15.965560 8 C s
222 12.389105 10 C s 261 -12.379715 12 C s
125 -8.774037 6 C s 154 8.776355 7 C s
129 5.079313 6 C s 158 -5.070096 7 C s
82 -4.822207 4 C s 179 4.836758 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007609D+00
MO Center= 7.9D-01, -1.4D-02, 4.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.494478 4 C s 183 13.444127 8 C s
47 -8.337785 2 C s 51 6.185629 2 C s
329 5.669019 15 C s 82 -4.364039 4 C s
179 -4.349256 8 C s 185 -3.540256 8 C py
89 3.362782 4 C pz 261 -3.270081 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024619D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.819290 4 C s 183 -14.815114 8 C s
222 8.078265 10 C s 261 -8.062041 12 C s
125 -6.750600 6 C s 154 6.743406 7 C s
185 5.659926 8 C py 89 5.340882 4 C pz
129 5.011647 6 C s 158 -5.004159 7 C s
Vector 386 Occ=0.000000D+00 E= 4.027891D+00
MO Center= 1.2D+00, -5.7D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.319474 2 C s 261 -3.056977 12 C s
222 -3.026179 10 C s 158 -2.247368 7 C s
47 -2.219374 2 C s 129 -2.218757 6 C s
439 -1.809342 23 H s 90 1.740815 4 C s
187 1.724321 8 C s 86 1.699858 4 C s
Vector 387 Occ=0.000000D+00 E= 4.045445D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -13.178921 8 C s 86 13.079590 4 C s
185 6.414281 8 C py 89 5.973380 4 C pz
179 5.320592 8 C s 82 -5.289047 4 C s
125 -4.723400 6 C s 154 4.726384 7 C s
358 4.653000 16 C s 300 -4.627137 14 C s
Vector 388 Occ=0.000000D+00 E= 4.045718D+00
MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.784973 4 C s 183 7.560020 8 C s
222 -3.249556 10 C s 261 -3.190087 12 C s
52 -2.773583 2 C px 47 -2.743464 2 C s
22 -2.642312 1 Cl s 82 -2.652360 4 C s
68 2.600727 3 H s 179 -2.561865 8 C s
Vector 389 Occ=0.000000D+00 E= 4.059019D+00
MO Center= 8.6D-01, -3.4D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.289556 4 C s 183 12.321409 8 C s
82 -5.058218 4 C s 179 -5.069367 8 C s
185 -4.484400 8 C py 22 -4.361003 1 Cl s
89 4.214430 4 C pz 333 4.185229 15 C s
52 -4.143627 2 C px 47 -3.805635 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072355D+00
MO Center= 9.0D-01, -1.8D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.304001 4 C s 183 9.310056 8 C s
333 3.781352 15 C s 47 -3.338712 2 C s
185 -3.320151 8 C py 89 3.143564 4 C pz
125 -3.053993 6 C s 154 -3.054782 7 C s
300 -2.997256 14 C s 358 -2.997377 16 C s
Vector 391 Occ=0.000000D+00 E= 4.093149D+00
MO Center= 1.3D+00, -4.6D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.112001 4 C s 183 -12.146646 8 C s
222 7.990094 10 C s 261 -7.971756 12 C s
185 4.594154 8 C py 129 4.406533 6 C s
158 -4.411614 7 C s 89 4.197363 4 C pz
88 3.597889 4 C py 82 -3.518835 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100645D+00
MO Center= 1.1D+00, -3.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.800349 15 C s 51 3.833186 2 C s
22 -3.402541 1 Cl s 86 -3.211088 4 C s
183 -3.126851 8 C s 52 -3.071632 2 C px
439 2.948414 23 H s 265 -2.769310 12 C s
226 -2.743808 10 C s 330 -2.479078 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125719D+00
MO Center= 3.6D-01, -3.4D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.664228 4 C s 183 -13.633718 8 C s
125 -7.187418 6 C s 154 7.185818 7 C s
222 7.183908 10 C s 261 -7.185861 12 C s
304 -7.109583 14 C s 362 7.111214 16 C s
89 5.086628 4 C pz 185 5.056141 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129509D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.225825 4 C s 183 9.261761 8 C s
47 -6.663429 2 C s 329 4.085719 15 C s
82 -3.020469 4 C s 179 -3.031513 8 C s
333 2.810494 15 C s 185 -2.729796 8 C py
300 -2.664516 14 C s 358 -2.667386 16 C s
Vector 395 Occ=0.000000D+00 E= 4.138681D+00
MO Center= 5.0D-01, -3.9D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.918431 4 C s 183 -5.916997 8 C s
222 4.604570 10 C s 261 -4.598767 12 C s
304 -4.027443 14 C s 362 4.029274 16 C s
130 -2.766479 6 C px 159 2.756207 7 C px
300 -2.426442 14 C s 358 2.425154 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151099D+00
MO Center= 7.3D-01, 3.7D-02, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.404916 2 C s 86 -5.626825 4 C s
183 -5.602146 8 C s 329 -4.642758 15 C s
300 3.707148 14 C s 358 3.699358 16 C s
88 -1.532296 4 C py 82 1.473640 4 C s
179 1.464976 8 C s 332 1.425179 15 C pz
Vector 397 Occ=0.000000D+00 E= 4.163172D+00
MO Center= 1.3D+00, -1.2D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.212131 5 H s 204 2.212175 9 H s
86 2.124668 4 C s 183 2.123019 8 C s
82 -1.624832 4 C s 179 -1.625155 8 C s
329 -1.532251 15 C s 200 -1.476063 8 C dyy
105 -1.400492 4 C dzz 51 1.314298 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167819D+00
MO Center= 5.4D-01, 1.3D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.948014 10 C s 261 -5.957356 12 C s
304 -2.588895 14 C s 362 2.584820 16 C s
300 2.100240 14 C s 358 -2.089573 16 C s
266 1.644572 12 C px 227 -1.597295 10 C px
361 -1.592032 16 C pz 365 -1.595728 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173510D+00
MO Center= 1.6D+00, -3.3D-01, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.056389 10 C s 261 -4.056582 12 C s
86 3.986289 4 C s 183 -3.988676 8 C s
129 2.564918 6 C s 158 -2.563538 7 C s
185 2.505381 8 C py 264 -2.502926 12 C pz
89 2.455645 4 C pz 226 -2.384522 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184534D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.688392 10 C s 261 -13.689775 12 C s
304 -6.320497 14 C s 362 6.321130 16 C s
86 6.141791 4 C s 183 -6.136937 8 C s
264 -4.851021 12 C pz 224 -4.823397 10 C py
218 -3.478937 10 C s 257 3.477045 12 C s
Vector 401 Occ=0.000000D+00 E= 4.197918D+00
MO Center= 8.7D-01, -7.1D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.568831 4 C s 183 -8.557940 8 C s
125 -6.419770 6 C s 154 6.416832 7 C s
185 3.911593 8 C py 89 3.871713 4 C pz
82 -3.487999 4 C s 179 3.482670 8 C s
300 -3.139190 14 C s 358 3.148608 16 C s
Vector 402 Occ=0.000000D+00 E= 4.200170D+00
MO Center= 3.4D-01, -4.7D-01, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.559301 2 C s 226 -5.324788 10 C s
265 -5.320719 12 C s 47 4.438469 2 C s
183 -4.103555 8 C s 86 -4.044035 4 C s
329 3.960520 15 C s 52 3.182964 2 C px
48 2.748821 2 C px 88 -2.709853 4 C py
Vector 403 Occ=0.000000D+00 E= 4.203288D+00
MO Center= 5.8D-01, -5.7D-02, 9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -2.649345 10 C s 265 -2.648159 12 C s
22 2.601598 1 Cl s 125 2.442035 6 C s
154 2.434476 7 C s 261 -2.424494 12 C s
222 -2.410756 10 C s 52 2.280043 2 C px
300 2.288692 14 C s 358 2.276581 16 C s
Vector 404 Occ=0.000000D+00 E= 4.230629D+00
MO Center= 1.2D-01, -1.9D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.361474 10 C s 265 4.362635 12 C s
51 -3.589562 2 C s 333 -3.054013 15 C s
329 2.417568 15 C s 107 1.942806 5 H s
204 1.938003 9 H s 218 -1.727384 10 C s
257 -1.728623 12 C s 300 -1.677949 14 C s
Vector 405 Occ=0.000000D+00 E= 4.233826D+00
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.411838 4 C s 183 -11.388760 8 C s
125 -7.614261 6 C s 154 7.629601 7 C s
185 5.433601 8 C py 261 -5.385624 12 C s
222 5.356984 10 C s 304 -5.325283 14 C s
362 5.321064 16 C s 89 5.160560 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.238267D+00
MO Center= 5.4D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.218184 2 C s 183 -6.546899 8 C s
86 -6.501228 4 C s 222 4.779721 10 C s
261 4.764423 12 C s 88 -2.650622 4 C py
186 2.485923 8 C pz 329 2.233556 15 C s
179 1.920940 8 C s 82 1.905537 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277699D+00
MO Center= 8.7D-01, 3.2D-01, -3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.684946 14 C s 358 4.580013 16 C s
86 -3.423161 4 C s 47 -3.216503 2 C s
183 -3.161584 8 C s 82 2.612332 4 C s
301 -2.602895 14 C px 359 -2.610950 16 C px
107 -2.588863 5 H s 204 -2.531373 9 H s
Vector 408 Occ=0.000000D+00 E= 4.278412D+00
MO Center= 7.9D-01, -6.7D-01, 8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.545563 8 C s 86 9.379978 4 C s
222 -6.716373 10 C s 261 6.718049 12 C s
154 5.914156 7 C s 125 -5.849319 6 C s
358 4.101271 16 C s 300 -4.022427 14 C s
179 3.815148 8 C s 82 -3.721703 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281196D+00
MO Center= 5.4D-01, 4.6D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.595814 2 C s 125 -4.334403 6 C s
154 -4.298396 7 C s 86 3.954887 4 C s
183 3.902855 8 C s 51 3.228572 2 C s
89 2.413900 4 C pz 185 -2.282015 8 C py
222 -2.072366 10 C s 43 -2.035155 2 C s
Vector 410 Occ=0.000000D+00 E= 4.289743D+00
MO Center= 9.6D-01, -5.7D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.001776 15 C s 86 13.740618 4 C s
183 13.720293 8 C s 222 -10.460113 10 C s
261 -10.433215 12 C s 47 -10.352494 2 C s
300 9.848221 14 C s 358 9.858961 16 C s
330 5.007437 15 C px 325 4.955714 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292946D+00
MO Center= -8.7D-02, -1.4D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.609785 4 C s 183 -9.568155 8 C s
300 -5.920899 14 C s 358 5.950465 16 C s
222 -5.415975 10 C s 261 5.381579 12 C s
88 4.046485 4 C py 186 3.612998 8 C pz
82 -3.551122 4 C s 179 3.538048 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316070D+00
MO Center= 5.8D-01, -2.1D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.945971 6 C s 154 -5.943648 7 C s
300 -4.593188 14 C s 358 4.590363 16 C s
155 -2.896574 7 C px 126 2.799456 6 C px
222 -2.165903 10 C s 261 2.170381 12 C s
121 -2.049412 6 C s 150 2.050420 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325019D+00
MO Center= 5.9D-01, -8.0D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.736597 2 C s 329 4.019467 15 C s
300 -2.330063 14 C s 358 -2.331744 16 C s
224 -2.087810 10 C py 264 2.073947 12 C pz
88 -2.004231 4 C py 87 1.910493 4 C px
186 1.876070 8 C pz 243 1.848563 11 H s
Vector 414 Occ=0.000000D+00 E= 4.326070D+00
MO Center= 1.8D-01, 1.2D-02, 1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.671983 6 C s 154 -8.674245 7 C s
222 5.282379 10 C s 261 -5.278142 12 C s
86 -3.495962 4 C s 183 3.490577 8 C s
225 -3.328249 10 C pz 263 -3.344179 12 C py
89 -2.956283 4 C pz 155 -2.799403 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355560D+00
MO Center= -2.7D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.805859 6 C s 154 -8.809327 7 C s
300 -4.003438 14 C s 358 3.998384 16 C s
127 2.453908 6 C py 157 2.260278 7 C pz
87 1.777076 4 C px 184 -1.764221 8 C px
225 1.748011 10 C pz 296 1.756216 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380344D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.076332 4 C s 183 -13.027313 8 C s
300 -6.958209 14 C s 358 6.955337 16 C s
125 -6.643880 6 C s 154 6.639194 7 C s
304 -5.245468 14 C s 362 5.250453 16 C s
82 -4.281256 4 C s 179 4.268690 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388078D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 13.049345 8 C s 86 12.983420 4 C s
222 -12.412293 10 C s 261 -12.408734 12 C s
329 6.364412 15 C s 218 5.027581 10 C s
257 5.033755 12 C s 333 5.009171 15 C s
264 -4.118617 12 C pz 224 4.065208 10 C py
Vector 418 Occ=0.000000D+00 E= 4.393179D+00
MO Center= 7.0D-01, -3.4D-01, 4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.617604 10 C s 261 7.611566 12 C s
47 -6.430559 2 C s 264 3.443519 12 C pz
224 -3.337989 10 C py 218 -3.180982 10 C s
257 -3.179573 12 C s 51 -2.923920 2 C s
48 -2.333088 2 C px 300 -2.296676 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432019D+00
MO Center= 2.4D-01, 5.7D-02, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.867551 4 C s 183 15.865322 8 C s
47 -10.423454 2 C s 329 7.731045 15 C s
222 -7.224192 10 C s 261 -7.209171 12 C s
125 -4.680688 6 C s 154 -4.678558 7 C s
300 -4.205910 14 C s 358 -4.206162 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439603D+00
MO Center= 1.0D+00, 4.1D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.280177 10 C s 261 -10.267498 12 C s
125 6.568795 6 C s 154 -6.571776 7 C s
86 -4.989051 4 C s 183 5.000749 8 C s
264 -4.144933 12 C pz 223 4.075171 10 C px
262 -3.938244 12 C px 224 -3.889546 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458298D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.737129 15 C s 300 13.484166 14 C s
358 13.493303 16 C s 222 -6.597533 10 C s
261 -6.513687 12 C s 47 -3.886896 2 C s
330 3.670723 15 C px 360 -3.292209 16 C py
301 -3.119070 14 C px 51 -3.013670 2 C s
Vector 422 Occ=0.000000D+00 E= 4.462703D+00
MO Center= 8.7D-01, -4.7D-01, 5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.188395 4 C s 183 -14.133478 8 C s
261 -9.357768 12 C s 222 9.248038 10 C s
125 -8.334371 6 C s 154 8.320783 7 C s
304 -5.963836 14 C s 362 5.932017 16 C s
185 4.119818 8 C py 82 -4.013413 4 C s
Vector 423 Occ=0.000000D+00 E= 4.499567D+00
MO Center= 1.0D-01, 9.2D-02, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.155289 10 C s 261 -17.144699 12 C s
86 10.684780 4 C s 183 -10.692310 8 C s
125 10.078138 6 C s 154 -10.073853 7 C s
304 -5.950539 14 C s 362 5.954146 16 C s
262 5.364197 12 C px 223 -5.120673 10 C px
Vector 424 Occ=0.000000D+00 E= 4.518014D+00
MO Center= 6.4D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.119757 6 C s 154 -11.104316 7 C s
300 5.924375 14 C s 358 -5.875553 16 C s
86 -5.254214 4 C s 183 5.273812 8 C s
127 3.392624 6 C py 304 3.372599 14 C s
362 -3.387451 16 C s 157 3.262429 7 C pz
Vector 425 Occ=0.000000D+00 E= 4.527756D+00
MO Center= 2.5D-01, 9.6D-02, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.153574 2 C s 125 -5.325773 6 C s
154 -5.325333 7 C s 48 3.995099 2 C px
300 -3.422582 14 C s 358 -3.429511 16 C s
129 -3.281497 6 C s 158 -3.281614 7 C s
43 -2.561851 2 C s 51 2.534594 2 C s
Vector 426 Occ=0.000000D+00 E= 4.537161D+00
MO Center= 4.2D-01, -8.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.979307 2 C s 222 6.734324 10 C s
261 6.724320 12 C s 300 -6.646064 14 C s
358 -6.668078 16 C s 86 -5.270629 4 C s
183 -5.243446 8 C s 329 5.195524 15 C s
333 4.851864 15 C s 129 -3.736009 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567882D+00
MO Center= 5.0D-01, 4.1D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.772897 10 C s 261 -7.782056 12 C s
300 -5.604641 14 C s 358 5.614063 16 C s
125 5.436194 6 C s 154 -5.434504 7 C s
262 4.728876 12 C px 223 -4.645138 10 C px
185 -3.278835 8 C py 89 -3.049458 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.609930D+00
MO Center= 4.1D-01, -1.4D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.650892 6 C s 154 -7.645862 7 C s
107 3.709837 5 H s 204 -3.712544 9 H s
86 -3.662214 4 C s 183 3.657498 8 C s
104 -2.449925 4 C dyz 127 2.435746 6 C py
157 2.420861 7 C pz 304 2.219371 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634923D+00
MO Center= 4.3D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.524162 4 C s 183 6.531104 8 C s
51 6.185091 2 C s 6 -5.846785 1 Cl s
300 4.580903 14 C s 358 4.580795 16 C s
222 -4.016865 10 C s 261 -4.015850 12 C s
329 -3.423094 15 C s 82 -3.347188 4 C s
Vector 430 Occ=0.000000D+00 E= 4.703163D+00
MO Center= 6.8D-01, -2.3D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.405419 10 C s 261 -9.407617 12 C s
125 -8.282659 6 C s 154 8.284279 7 C s
86 5.817480 4 C s 183 -5.804346 8 C s
300 -5.114602 14 C s 358 5.115848 16 C s
264 -4.547945 12 C pz 224 -4.429206 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713553D+00
MO Center= -9.6D-02, -1.4D-02, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.240918 1 Cl s 51 -8.087549 2 C s
47 6.147625 2 C s 329 -3.784589 15 C s
129 3.754551 6 C s 158 3.750977 7 C s
22 -3.704755 1 Cl s 333 3.503514 15 C s
5 3.459577 1 Cl s 32 -3.309556 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754798D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.193918 5 H s 204 -5.194396 9 H s
104 -3.729226 4 C dyz 200 3.154788 8 C dyy
201 3.062691 8 C dyz 105 -2.767962 4 C dzz
300 2.652519 14 C s 358 -2.655268 16 C s
125 2.185058 6 C s 154 -2.183503 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756671D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.497116 1 Cl s 86 5.392063 4 C s
183 5.397241 8 C s 226 4.835237 10 C s
265 4.834803 12 C s 51 -4.651074 2 C s
300 4.561816 14 C s 358 4.558393 16 C s
5 4.391726 1 Cl s 22 -3.914959 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850085D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.163491 4 C s 183 9.161754 8 C s
222 -4.321557 10 C s 261 -4.324776 12 C s
82 -3.571427 4 C s 179 -3.571494 8 C s
185 -3.411558 8 C py 89 3.261081 4 C pz
129 -2.428829 6 C s 158 -2.428878 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945417D+00
MO Center= 9.4D-01, -3.1D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.071805 10 C s 261 -5.077096 12 C s
129 4.162677 6 C s 158 -4.168211 7 C s
90 4.045700 4 C s 187 -4.042275 8 C s
125 -3.967604 6 C s 154 3.971090 7 C s
226 -3.357617 10 C s 265 3.360647 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960327D+00
MO Center= -1.3D-01, 9.7D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.053003 6 C s 158 4.046722 7 C s
226 -2.922825 10 C s 265 -2.918230 12 C s
333 2.429267 15 C s 125 -2.361975 6 C s
154 -2.354542 7 C s 51 -2.320230 2 C s
90 -2.209019 4 C s 187 -2.214526 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035984D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.402819 10 C s 261 5.402912 12 C s
51 4.406809 2 C s 218 -3.045092 10 C s
257 -3.045026 12 C s 226 -2.603134 10 C s
265 -2.602842 12 C s 52 2.533182 2 C px
280 -2.121749 12 C dzz 47 -2.105774 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071956D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.967211 6 C s 154 -2.966620 7 C s
222 2.667336 10 C s 261 -2.665780 12 C s
227 -2.068788 10 C px 266 2.065470 12 C px
121 -1.365367 6 C s 150 1.365445 7 C s
86 1.335428 4 C s 183 -1.337977 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128726D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.698969 4 C s 183 5.697431 8 C s
47 -4.016768 2 C s 51 3.225924 2 C s
300 -2.831844 14 C s 358 -2.831956 16 C s
333 2.442899 15 C s 226 -2.291455 10 C s
265 -2.291099 12 C s 82 -2.034115 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143309D+00
MO Center= 1.5D+00, -7.1D-01, 8.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.725121 15 C s 300 4.640654 14 C s
358 4.639240 16 C s 47 -4.000954 2 C s
325 2.214482 15 C s 333 2.001998 15 C s
222 -1.944988 10 C s 261 -1.941351 12 C s
296 -1.673557 14 C s 354 -1.672765 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168934D+00
MO Center= -2.2D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.820148 4 C s 183 7.820688 8 C s
47 -5.028950 2 C s 222 -4.833842 10 C s
261 -4.835027 12 C s 82 -2.611954 4 C s
179 -2.611907 8 C s 218 1.983561 10 C s
257 1.984107 12 C s 200 -1.700865 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.213986D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.749465 15 C s 222 4.689383 10 C s
261 4.689177 12 C s 300 -4.336169 14 C s
358 -4.340054 16 C s 226 -2.943954 10 C s
265 -2.943422 12 C s 51 2.722860 2 C s
218 -1.928607 10 C s 257 -1.928469 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231110D+00
MO Center= 9.0D-01, 1.6D-02, 1.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.716752 10 C s 261 -7.721622 12 C s
125 5.722772 6 C s 154 -5.721245 7 C s
218 -2.522403 10 C s 257 2.524230 12 C s
300 2.301550 14 C s 358 -2.290624 16 C s
275 2.058883 12 C dxx 236 -2.033235 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237864D+00
MO Center= 2.2D+00, -4.0D-02, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.224658 6 C s 154 -3.225605 7 C s
86 -2.352681 4 C s 183 2.349843 8 C s
300 2.293294 14 C s 358 -2.291922 16 C s
264 1.429433 12 C pz 224 1.316861 10 C py
296 -1.184344 14 C s 354 1.183909 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267238D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.259673 15 C s 300 -4.430380 14 C s
358 -4.429034 16 C s 330 -2.232764 15 C px
325 -1.839463 15 C s 439 1.617540 23 H s
334 1.532758 15 C px 301 1.422693 14 C px
359 1.395029 16 C px 449 -1.347295 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301828D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.886511 6 C s 154 4.887519 7 C s
86 4.461240 4 C s 183 -4.462633 8 C s
155 2.698197 7 C px 126 -2.665926 6 C px
300 -2.393736 14 C s 358 2.405435 16 C s
379 1.911837 17 H s 399 -1.912276 19 H s
Vector 447 Occ=0.000000D+00 E= 5.406983D+00
MO Center= -5.2D-02, 1.0D-03, -3.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.958622 4 C s 183 -9.959006 8 C s
125 -7.091067 6 C s 154 7.091224 7 C s
222 6.871259 10 C s 261 -6.871179 12 C s
304 -4.762551 14 C s 362 4.762816 16 C s
82 -4.412086 4 C s 179 4.412057 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914079D+00
MO Center= 8.8D-01, -1.6D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.781592 4 C s 183 6.780553 8 C s
47 -6.138650 2 C s 300 -3.572438 14 C s
358 -3.569498 16 C s 125 -3.093537 6 C s
154 -3.087588 7 C s 296 -2.742996 14 C s
354 -2.741853 16 C s 329 -2.262400 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917277D+00
MO Center= -5.4D-01, 5.3D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.660362 2 C s 51 -5.744613 2 C s
43 4.789569 2 C s 66 -3.064040 2 C dzz
64 -3.047292 2 C dyy 61 -3.031662 2 C dxx
58 -2.926441 2 C dyy 60 -2.928428 2 C dzz
55 -2.902481 2 C dxx 300 -2.892516 14 C s
Vector 450 Occ=0.000000D+00 E= 8.918680D+00
MO Center= 8.5D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.140874 6 C s 154 -7.141372 7 C s
300 6.370828 14 C s 358 -6.369118 16 C s
222 3.622387 10 C s 261 -3.623171 12 C s
296 2.572834 14 C s 354 -2.574127 16 C s
121 2.054417 6 C s 150 -2.054666 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936675D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881680 15 C s 300 -4.980441 14 C s
358 -4.984745 16 C s 325 4.093224 15 C s
51 -3.307828 2 C s 343 -3.170273 15 C dxx
346 -2.822938 15 C dyy 348 -2.831499 15 C dzz
337 -2.694920 15 C dxx 340 -2.667106 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956690D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.824232 10 C s 261 -7.816827 12 C s
300 -4.469434 14 C s 358 4.461077 16 C s
125 4.353980 6 C s 154 -4.346925 7 C s
183 -3.219714 8 C s 86 3.203564 4 C s
296 -2.658926 14 C s 354 2.654956 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958783D+00
MO Center= 3.2D-01, -9.5D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.157529 4 C s 183 9.148820 8 C s
222 -4.632744 10 C s 261 -4.649905 12 C s
125 -3.688880 6 C s 154 -3.698447 7 C s
51 -3.570984 2 C s 300 3.393969 14 C s
358 3.399882 16 C s 200 -2.351207 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005387D+00
MO Center= 5.3D-01, 1.1D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.983096 10 C s 261 -10.986540 12 C s
300 4.204502 14 C s 358 -4.201498 16 C s
86 -3.625947 4 C s 183 3.632206 8 C s
241 -2.514049 10 C dzz 278 2.485135 12 C dyy
280 2.429846 12 C dzz 239 -2.402328 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014469D+00
MO Center= -9.6D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.076630 6 C s 154 5.074770 7 C s
86 3.902075 4 C s 183 3.898447 8 C s
329 -3.917344 15 C s 121 3.157175 6 C s
150 3.154628 7 C s 51 -3.066828 2 C s
222 -2.974757 10 C s 261 -2.960079 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046277D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.063583 4 C s 183 -15.067227 8 C s
222 9.106906 10 C s 261 -9.109128 12 C s
125 -8.064641 6 C s 154 8.066053 7 C s
304 -6.544398 14 C s 362 6.545098 16 C s
105 -3.123931 4 C dzz 200 3.138636 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100761D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.716146 10 C s 261 6.715322 12 C s
226 -5.098315 10 C s 265 -5.098362 12 C s
86 4.453309 4 C s 183 4.448173 8 C s
329 3.457332 15 C s 333 3.471220 15 C s
280 -2.323106 12 C dzz 218 2.278083 10 C s
Vector 458 Occ=0.000000D+00 E= 1.446646D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284754 1 Cl s 51 -4.943133 2 C s
5 4.725018 1 Cl s 3 -3.144963 1 Cl s
26 -2.690810 1 Cl dxx 29 -2.687604 1 Cl dyy
31 -2.687108 1 Cl dzz 226 2.508429 10 C s
265 2.508433 12 C s 35 -2.333842 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623130D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.193858 4 C s 183 -4.193586 8 C s
11 2.607971 1 Cl py 8 2.590710 1 Cl py
12 2.286910 1 Cl pz 9 2.271774 1 Cl pz
222 2.110637 10 C s 261 -2.110859 12 C s
14 -1.879200 1 Cl py 185 1.786120 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642205D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.899849 2 C s 9 -2.540672 1 Cl pz
12 -2.553336 1 Cl pz 8 2.254403 1 Cl py
11 2.265613 1 Cl py 15 1.864297 1 Cl pz
14 -1.654673 1 Cl py 43 -1.528117 2 C s
226 -1.169886 10 C s 265 -1.169911 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784838D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.769390 2 C s 7 -3.562452 1 Cl px
10 -3.535070 1 Cl px 13 2.879276 1 Cl px
51 -2.770781 2 C s 22 2.740759 1 Cl s
16 -2.359902 1 Cl px 86 -2.344679 4 C s
183 -2.344628 8 C s 6 -2.023169 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556417D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.742832 14 C s 358 5.743423 16 C s
329 4.305447 15 C s 226 -3.525273 10 C s
265 -3.525438 12 C s 47 3.419341 2 C s
129 3.357987 6 C s 158 3.358446 7 C s
296 3.279314 14 C s 354 3.279759 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582938D+01
MO Center= 1.7D+00, -5.7D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.204818 15 C s 300 -4.355358 14 C s
358 -4.358185 16 C s 321 -3.606063 15 C s
333 -3.459730 15 C s 325 3.401985 15 C s
343 -2.983085 15 C dxx 346 -2.902597 15 C dyy
348 -2.891178 15 C dzz 125 -2.331644 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592223D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.676795 14 C s 358 -7.674263 16 C s
125 3.409482 6 C s 154 -3.405599 7 C s
222 -3.012233 10 C s 261 3.008470 12 C s
296 2.777154 14 C s 354 -2.777035 16 C s
292 -2.729410 14 C s 350 2.729034 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603123D+01
MO Center= -7.4D-01, -2.5D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.929240 6 C s 154 5.927623 7 C s
51 5.872770 2 C s 47 -5.090765 2 C s
86 -3.671354 4 C s 183 -3.671361 8 C s
22 -3.035931 1 Cl s 43 -2.947508 2 C s
121 2.715022 6 C s 150 2.713595 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612857D+01
MO Center= 2.6D-01, -4.5D-01, 5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.538068 6 C s 154 -5.546641 7 C s
222 -5.179786 10 C s 261 5.174438 12 C s
300 -4.967405 14 C s 358 4.967246 16 C s
121 2.765461 6 C s 150 -2.768854 7 C s
86 2.548409 4 C s 183 -2.546917 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625436D+01
MO Center= -4.7D-01, 6.0D-02, -8.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.813679 2 C s 47 8.460466 2 C s
125 5.413068 6 C s 154 5.414436 7 C s
43 4.236790 2 C s 86 -3.533184 4 C s
183 -3.537115 8 C s 39 -3.356799 2 C s
22 2.927461 1 Cl s 226 2.937658 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643712D+01
MO Center= 4.8D-01, 2.3D-02, -7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.050619 6 C s 154 -6.051860 7 C s
222 6.051957 10 C s 261 -6.062745 12 C s
86 -3.793071 4 C s 183 3.783855 8 C s
218 3.041981 10 C s 257 -3.047312 12 C s
214 -2.594508 10 C s 253 2.598982 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652050D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.625714 10 C s 261 6.618471 12 C s
226 -4.049658 10 C s 265 -4.048354 12 C s
218 3.562405 10 C s 257 3.558078 12 C s
329 3.391730 15 C s 214 -2.842722 10 C s
253 -2.839125 12 C s 333 2.593072 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661858D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.528272 4 C s 183 -5.529455 8 C s
47 5.093653 2 C s 51 3.038035 2 C s
82 -2.986714 4 C s 179 -2.984818 8 C s
78 2.487220 4 C s 175 2.486348 8 C s
222 2.285752 10 C s 261 2.289761 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684370D+01
MO Center= 3.0D-02, 1.6D-01, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.234147 4 C s 179 -4.235848 8 C s
222 3.267970 10 C s 261 -3.267119 12 C s
86 2.854937 4 C s 183 -2.858209 8 C s
189 -2.861229 8 C py 78 -2.787693 4 C s
93 -2.785795 4 C pz 175 2.789126 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768064 1 Cl s
1 -1.555373 1 Cl s 6 1.408504 1 Cl s
51 -1.136114 2 C s 5 1.055937 1 Cl s
4 0.764936 1 Cl s 26 -0.635632 1 Cl dxx
29 -0.635138 1 Cl dyy 31 -0.635041 1 Cl dzz
center of mass
--------------
x = -0.16499361 y = 0.04143142 z = -0.05417251
moments of inertia (a.u.)
------------------
990.019434430931 319.580740837341 -432.619503296280
319.580740837341 2560.173678618428 41.387552348955
-432.619503296280 41.387552348955 2518.844269800820
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972777 0.388600 0.388600 0.195578
1 0 1 0 -0.057743 0.275548 0.275548 -0.608839
1 0 0 1 0.107387 -0.303521 -0.303521 0.714428
2 2 0 0 -59.944582 -582.111634 -582.111634 1104.278686
2 1 1 0 1.389361 82.761964 82.761964 -164.134568
2 1 0 1 -1.780800 -112.116424 -112.116424 222.452048
2 0 2 0 -55.304023 -173.196824 -173.196824 291.089626
2 0 1 1 0.006268 10.228102 10.228102 -20.449936
2 0 0 2 -55.433550 -183.773637 -183.773637 312.113725
Line search:
step= 1.00 grad=-4.1D-06 hess= 1.2D-06 energy= -849.813726 mode=accept
new step= 1.00 predicted energy= -849.813726
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80604949 0.61503368 -0.82120777
2 C 6.0000 -1.00782817 0.67626981 -0.81429341
3 H 1.0000 -0.74427148 1.37770639 -1.60304662
4 C 6.0000 -0.31891008 -0.68252290 -0.94979900
5 H 1.0000 -0.57087802 -1.24593588 -1.84721733
6 C 6.0000 -0.71297553 -1.37349880 0.36006140
7 C 6.0000 -0.75655572 -0.20847825 1.38153220
8 C 6.0000 -0.38246498 1.01603286 0.53950372
9 H 1.0000 -0.69114836 1.96750964 0.97042827
10 C 6.0000 1.10181257 0.97615506 0.12265624
11 H 1.0000 1.34106006 1.92504019 -0.36161246
12 C 6.0000 1.14590602 -0.20168342 -0.90989864
13 H 1.0000 1.40710906 0.16483883 -1.90467758
14 C 6.0000 2.22536679 -1.17082781 -0.41082997
15 C 6.0000 2.44350345 -0.84659025 1.07012568
16 C 6.0000 2.15719568 0.65340953 1.18829496
17 H 1.0000 -0.01028874 -2.15967279 0.63416864
18 H 1.0000 -1.69308620 -1.83936845 0.25947983
19 H 1.0000 -0.07793021 -0.34826776 2.22231119
20 H 1.0000 -1.75846237 -0.08979600 1.79366725
21 H 1.0000 3.14924064 -0.98501947 -0.96426944
22 H 1.0000 1.96599203 -2.21787139 -0.58067390
23 H 1.0000 3.45063823 -1.10195648 1.40438799
24 H 1.0000 1.75330076 -1.41793467 1.69248170
25 H 1.0000 3.06696271 1.21647249 0.96548277
26 H 1.0000 1.84779806 0.94690409 2.19356190
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 768.0849850946
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1955775004 -0.6088389737 0.7144283265
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09715E-06
Largest S eigenvalue : 8.27429E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.96D-06 8.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 17226.9
Time prior to 1st pass: 17227.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137256692 -1.62D+03 4.49D-07 7.89D-09 17393.6
d= 0,ls=0.0,diis 2 -849.8137256684 8.07D-10 2.74D-07 1.47D-08 17560.2
Total DFT energy = -849.813725668404
One electron energy = -2686.698670672121
Coulomb energy = 1156.509035775357
Exchange-Corr. energy = -87.709075866201
Nuclear repulsion energy = 768.084985094561
Numeric. integr. density = 91.999908433798
Total iterative time = 333.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028072D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565265 2 C s 39 0.454929 2 C s
51 -0.051620 2 C s 47 0.048998 2 C s
43 0.029115 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.4D-01, 3.5D-03, -3.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.436215 4 C s 174 -0.358975 8 C s
78 0.350899 4 C s 175 -0.288754 8 C s
261 0.048190 12 C s 222 -0.043025 10 C s
125 0.040509 6 C s 82 0.038959 4 C s
154 -0.038908 7 C s 86 -0.037285 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023318D+01
MO Center= -3.6D-01, 3.3D-01, -6.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.436190 8 C s 77 0.358945 4 C s
175 0.350937 8 C s 78 0.288801 4 C s
179 0.036594 8 C s 51 -0.030932 2 C s
222 0.031002 10 C s 82 0.029651 4 C s
Vector 5 Occ=2.000000D+00 E=-1.022985D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.401134 10 C s 252 0.397715 12 C s
214 0.322708 10 C s 253 0.319957 12 C s
218 0.026584 10 C s 257 0.026354 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022965D+01
MO Center= 1.1D+00, 3.8D-01, -4.0D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.401170 12 C s 213 0.397749 10 C s
253 -0.322762 12 C s 214 0.320010 10 C s
86 -0.053338 4 C s 183 0.053240 8 C s
257 -0.027427 12 C s 218 0.027200 10 C s
Vector 7 Occ=2.000000D+00 E=-1.022010D+01
MO Center= 2.2D+00, -9.3D-02, 5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.433443 16 C s 291 0.355762 14 C s
350 0.348964 16 C s 292 0.286445 14 C s
320 0.070185 15 C s 321 0.056533 15 C s
358 0.040917 16 C s 300 0.032708 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022009D+01
MO Center= 2.2D+00, -4.3D-01, 2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.436256 14 C s 349 -0.359193 16 C s
292 0.351119 14 C s 350 -0.289074 16 C s
300 0.045608 14 C s 358 -0.038415 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021868D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560765 15 C s 321 0.451388 15 C s
329 0.057492 15 C s 291 -0.049949 14 C s
349 -0.049881 16 C s 292 -0.040199 14 C s
350 -0.040145 16 C s 51 -0.029096 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021764D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.400203 6 C s 145 0.399057 7 C s
117 0.322056 6 C s 146 0.321134 7 C s
125 0.046535 6 C s 154 0.046477 7 C s
86 -0.026919 4 C s 183 -0.026976 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021742D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399092 6 C s 145 -0.400237 7 C s
117 0.321149 6 C s 146 -0.322071 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518491D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028705 1 Cl s 51 -0.025296 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254851D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230383 1 Cl px 10 0.330362 1 Cl px
13 0.054225 1 Cl px 8 0.032886 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245882D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925556 1 Cl py 9 0.811627 1 Cl pz
11 0.248450 1 Cl py 12 0.217867 1 Cl pz
14 0.039943 1 Cl py 15 0.035027 1 Cl pz
7 -0.034641 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245809D+00
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926082 1 Cl pz 8 -0.811700 1 Cl py
12 0.248590 1 Cl pz 11 -0.217886 1 Cl py
15 0.039965 1 Cl pz 14 -0.035029 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333297D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234042 2 C s 5 0.196837 1 Cl s
82 0.182346 4 C s 179 0.182351 8 C s
218 0.146995 10 C s 257 0.146992 12 C s
121 0.114011 6 C s 150 0.114015 7 C s
4 -0.110111 1 Cl s 22 0.083751 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624437D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429157 1 Cl s 4 -0.238999 1 Cl s
43 0.161249 2 C s 325 -0.160070 15 C s
6 0.157668 1 Cl s 296 -0.155967 14 C s
354 -0.155966 16 C s 22 0.141423 1 Cl s
218 -0.132953 10 C s 257 -0.132957 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208184D-01
MO Center= -3.5D-01, -3.1D-02, 2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436385 1 Cl s 4 -0.240978 1 Cl s
325 0.169325 15 C s 6 0.159094 1 Cl s
296 0.148142 14 C s 354 0.148147 16 C s
121 -0.142350 6 C s 150 -0.142356 7 C s
3 -0.131300 1 Cl s 22 0.115200 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739412D-01
MO Center= 5.7D-01, 2.8D-02, -7.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200817 4 C s 179 -0.200821 8 C s
218 -0.173343 10 C s 257 0.173322 12 C s
296 0.162608 14 C s 354 -0.162590 16 C s
121 0.113832 6 C s 150 -0.113784 7 C s
86 0.101042 4 C s 183 -0.101045 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621390D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231025 6 C s 150 0.231061 7 C s
325 0.165266 15 C s 218 -0.152389 10 C s
257 -0.152415 12 C s 43 -0.111575 2 C s
117 -0.085674 6 C s 146 -0.085687 7 C s
5 0.083089 1 Cl s 296 0.070242 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073529D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246641 14 C s 354 -0.246651 16 C s
82 -0.150124 4 C s 179 0.150113 8 C s
86 -0.139598 4 C s 183 0.139595 8 C s
121 -0.138516 6 C s 150 0.138506 7 C s
292 -0.089367 14 C s 350 0.089370 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915186D-01
MO Center= 3.3D-01, 4.0D-02, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270632 2 C s 5 0.255818 1 Cl s
51 0.247561 2 C s 325 -0.230954 15 C s
218 0.165670 10 C s 257 0.165664 12 C s
226 -0.143964 10 C s 265 -0.143959 12 C s
4 -0.140652 1 Cl s 6 0.111782 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118574D-01
MO Center= 7.9D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225544 6 C s 150 -0.225530 7 C s
218 0.158846 10 C s 257 -0.158852 12 C s
296 0.100270 14 C s 354 -0.100253 16 C s
125 0.086155 6 C s 154 -0.086141 7 C s
117 -0.078575 6 C s 146 0.078570 7 C s
Vector 24 Occ=2.000000D+00 E=-5.925900D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238312 15 C s 296 -0.195277 14 C s
354 -0.195292 16 C s 43 -0.174611 2 C s
5 0.142541 1 Cl s 51 0.110611 2 C s
449 0.097094 24 H s 6 0.087131 1 Cl s
16 -0.086355 1 Cl px 4 -0.080955 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.748647D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216634 2 C s 82 -0.188653 4 C s
179 -0.188675 8 C s 5 -0.114163 1 Cl s
68 0.102179 3 H s 86 -0.098956 4 C s
183 -0.098931 8 C s 333 -0.098679 15 C s
124 0.085877 6 C pz 67 0.083772 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375606D-01
MO Center= 2.6D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121462 8 C py 107 -0.115965 5 H s
204 -0.115828 9 H s 85 0.113092 4 C pz
220 -0.100002 10 C py 260 0.100306 12 C pz
153 -0.092552 7 C pz 123 0.091685 6 C py
46 0.086471 2 C pz 68 -0.086528 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334469D-01
MO Center= 5.0D-01, 4.5D-02, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182843 10 C s 257 -0.182879 12 C s
86 0.143051 4 C s 183 -0.142987 8 C s
222 0.138841 10 C s 261 -0.138858 12 C s
82 0.113881 4 C s 179 -0.113966 8 C s
121 -0.105624 6 C s 150 0.105579 7 C s
Vector 28 Occ=2.000000D+00 E=-5.173204D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137833 2 C s 326 -0.099609 15 C px
68 0.094870 3 H s 122 0.093351 6 C px
151 0.093114 7 C px 226 -0.084316 10 C s
265 -0.084318 12 C s 439 -0.082303 23 H s
333 0.079865 15 C s 355 -0.076828 16 C px
Vector 29 Occ=2.000000D+00 E=-4.926659D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130339 1 Cl px 22 0.119947 1 Cl s
52 0.116575 2 C px 129 0.113518 6 C s
158 0.113459 7 C s 298 0.103619 14 C py
6 -0.098714 1 Cl s 357 -0.097486 16 C pz
44 -0.091662 2 C px 5 -0.086498 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.568399D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134898 24 H s 51 -0.130590 2 C s
16 0.128112 1 Cl px 326 -0.104474 15 C px
22 0.099299 1 Cl s 328 0.098815 15 C pz
355 -0.092607 16 C px 448 0.091743 24 H s
327 -0.090519 15 C py 297 -0.088224 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476996D-01
MO Center= 1.0D+00, -6.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116778 10 C s 261 -0.116789 12 C s
419 0.109823 21 H s 459 -0.109804 25 H s
86 0.098714 4 C s 183 -0.098699 8 C s
297 0.098978 14 C px 355 -0.099156 16 C px
180 0.093097 8 C px 83 -0.092552 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345951D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.212339 1 Cl px 51 -0.154085 2 C s
151 0.147242 7 C px 122 0.146204 6 C px
44 -0.138018 2 C px 7 -0.135690 1 Cl px
22 0.135499 1 Cl s 6 -0.111693 1 Cl s
155 0.109088 7 C px 389 -0.108705 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949181D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183970 1 Cl px 326 0.164298 15 C px
52 0.145277 2 C px 439 0.141836 23 H s
22 0.139968 1 Cl s 330 0.128884 15 C px
7 -0.117597 1 Cl px 322 0.112741 15 C px
44 -0.108461 2 C px 438 0.102667 23 H s
Vector 34 Occ=2.000000D+00 E=-3.879916D-01
MO Center= 5.1D-01, -9.5D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.131994 10 C s 261 -0.132072 12 C s
182 0.123405 8 C pz 125 -0.121483 6 C s
154 0.121264 7 C s 86 0.120356 4 C s
183 -0.120620 8 C s 84 0.115619 4 C py
357 -0.106228 16 C pz 82 -0.097503 4 C s
Vector 35 Occ=2.000000D+00 E=-3.871439D-01
MO Center= -7.4D-01, -4.7D-02, 2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174978 7 C pz 123 0.173618 6 C py
16 -0.151049 1 Cl px 127 0.136139 6 C py
157 -0.135995 7 C pz 50 -0.128025 2 C pz
46 -0.121435 2 C pz 149 -0.115570 7 C pz
49 0.114424 2 C py 119 0.114673 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784652D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280669 4 C s 183 -0.280725 8 C s
185 0.200119 8 C py 89 0.185396 4 C pz
181 0.160064 8 C py 85 0.146277 4 C pz
222 0.133598 10 C s 261 -0.133635 12 C s
304 -0.133964 14 C s 362 0.133992 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683757D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156132 16 C px 297 0.154598 14 C px
86 0.123297 4 C s 183 -0.123240 8 C s
222 0.115581 10 C s 261 -0.115617 12 C s
122 0.104929 6 C px 125 -0.104659 6 C s
151 -0.104982 7 C px 154 0.104670 7 C s
Vector 38 Occ=2.000000D+00 E=-3.602142D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199496 7 C py 124 0.187602 6 C pz
16 0.130951 1 Cl px 148 -0.128533 7 C py
120 0.120490 6 C pz 156 -0.119115 7 C py
128 0.109724 6 C pz 123 0.098801 6 C py
85 -0.096912 4 C pz 181 0.093319 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535877D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186507 16 C py 327 -0.176965 15 C py
299 0.173231 14 C pz 328 -0.155080 15 C pz
360 0.128095 16 C py 352 0.122274 16 C py
86 -0.119085 4 C s 183 0.119093 8 C s
303 0.115622 14 C pz 298 0.114758 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433868D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147220 10 C pz 259 -0.141029 12 C py
299 -0.131172 14 C pz 328 0.123352 15 C pz
356 0.115470 16 C py 357 -0.112696 16 C pz
225 0.111143 10 C pz 327 -0.106359 15 C py
263 -0.105691 12 C py 332 0.096418 15 C pz
Vector 41 Occ=2.000000D+00 E=-3.401492D-01
MO Center= -3.9D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174608 1 Cl py 18 0.152996 1 Cl pz
86 0.135424 4 C s 183 -0.135458 8 C s
379 -0.135963 17 H s 399 0.135919 19 H s
20 0.107411 1 Cl py 122 -0.107247 6 C px
151 0.107060 7 C px 8 -0.106195 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289911D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154201 24 H s 51 0.152637 2 C s
419 -0.130661 21 H s 459 -0.130651 25 H s
326 0.123233 15 C px 16 -0.110557 1 Cl px
297 -0.110375 14 C px 355 -0.108535 16 C px
439 0.108187 23 H s 18 0.102884 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197009D-01
MO Center= 6.4D-01, -2.9D-02, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141564 10 C py 260 -0.129125 12 C pz
259 -0.128137 12 C py 224 0.113134 10 C py
107 -0.111012 5 H s 204 -0.111041 9 H s
221 0.107332 10 C pz 180 0.105126 8 C px
264 -0.104663 12 C pz 83 0.101743 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055212D-01
MO Center= 4.2D-02, 6.2D-02, -6.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137552 11 H s 282 -0.137592 13 H s
17 0.114620 1 Cl py 182 0.108575 8 C pz
84 0.101971 4 C py 18 0.100848 1 Cl pz
389 0.099504 18 H s 409 -0.099527 20 H s
122 -0.093273 6 C px 151 0.093042 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011417D-01
MO Center= -2.2D+00, 5.5D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381306 1 Cl pz 17 -0.333838 1 Cl py
22 0.311989 1 Cl s 47 0.277013 2 C s
52 0.272722 2 C px 21 0.265407 1 Cl pz
9 -0.232460 1 Cl pz 20 -0.232452 1 Cl py
8 0.203442 1 Cl py 15 0.173585 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900310D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325917 1 Cl py 18 0.285819 1 Cl pz
20 0.227505 1 Cl py 21 0.199515 1 Cl pz
8 -0.195902 1 Cl py 9 -0.171800 1 Cl pz
14 0.145879 1 Cl py 83 -0.132820 4 C px
180 0.129725 8 C px 15 0.127932 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.279244D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.786709 15 C s 129 1.717847 6 C s
158 1.718088 7 C s 245 -1.162395 11 H s
284 -1.162443 13 H s 304 1.003700 14 C s
362 1.003941 16 C s 70 -0.913806 3 H s
109 -0.826626 5 H s 206 -0.826508 9 H s
Vector 48 Occ=0.000000D+00 E= 9.758130D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.214160 6 C s 158 3.213952 7 C s
333 3.005902 15 C s 226 -2.346153 10 C s
265 -2.345874 12 C s 70 1.506109 3 H s
441 -1.394209 23 H s 51 -1.321364 2 C s
90 -1.254683 4 C s 187 -1.254744 8 C s
Vector 49 Occ=0.000000D+00 E= 1.349259D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273641 23 H s 109 -1.475610 5 H s
206 -1.476055 9 H s 391 -1.481277 18 H s
411 -1.481496 20 H s 334 -1.461403 15 C px
70 -1.355006 3 H s 421 1.279407 21 H s
461 1.279261 25 H s 22 1.223363 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.482037D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.519134 14 C s 362 -2.519054 16 C s
189 -2.367503 8 C py 109 -2.300466 5 H s
206 2.300112 9 H s 93 -2.231706 4 C pz
431 -1.933378 22 H s 471 1.933153 26 H s
227 -1.706547 10 C px 266 1.641951 12 C px
Vector 51 Occ=0.000000D+00 E= 2.568361D-02
MO Center= -1.7D+00, -5.2D-02, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.344659 1 Cl s 51 -3.724098 2 C s
52 2.781202 2 C px 333 -2.286878 15 C s
391 -1.765678 18 H s 411 -1.765562 20 H s
23 1.602296 1 Cl px 90 -1.449894 4 C s
187 -1.449998 8 C s 421 -1.196678 21 H s
Vector 52 Occ=0.000000D+00 E= 3.228072D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.723574 3 H s 109 -2.248633 5 H s
206 -2.246039 9 H s 54 2.206694 2 C pz
451 2.049785 24 H s 189 2.008198 8 C py
53 -1.980024 2 C py 93 -1.938292 4 C pz
51 1.824117 2 C s 22 -1.814544 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300764D-02
MO Center= 7.2D-01, 9.6D-02, -7.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.218410 11 H s 284 -3.218351 13 H s
268 -2.566252 12 C pz 228 -2.428749 10 C py
391 1.948639 18 H s 411 -1.949220 20 H s
109 -1.912566 5 H s 206 1.915698 9 H s
92 -1.872272 4 C py 431 1.769244 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776541D-02
MO Center= 9.3D-01, -2.6D-02, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.911235 1 Cl s 52 5.310215 2 C px
441 -4.252302 23 H s 334 3.985091 15 C px
333 -3.028742 15 C s 70 -2.843796 3 H s
268 2.584443 12 C pz 245 2.570007 11 H s
284 2.570781 13 H s 109 -2.517088 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877032D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309208 5 H s 206 -3.309765 9 H s
421 -2.843834 21 H s 461 2.843167 25 H s
189 2.676621 8 C py 304 2.681272 14 C s
362 -2.680775 16 C s 391 2.575739 18 H s
411 -2.576173 20 H s 93 2.550500 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.240534D-02
MO Center= -7.6D-01, -2.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.335740 1 Cl s 52 3.663775 2 C px
441 2.001665 23 H s 391 1.859234 18 H s
411 1.857917 20 H s 23 1.510465 1 Cl px
431 -1.443157 22 H s 471 -1.443605 26 H s
245 -1.192419 11 H s 284 -1.193309 13 H s
Vector 57 Occ=0.000000D+00 E= 6.439060D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.510745 23 H s 70 4.375678 3 H s
421 4.338474 21 H s 461 4.340674 25 H s
245 -4.201594 11 H s 284 -4.199730 13 H s
334 3.453900 15 C px 51 -3.414846 2 C s
305 -2.897706 14 C px 363 -2.887189 16 C px
Vector 58 Occ=0.000000D+00 E= 6.659114D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.491316 18 H s 411 -5.490968 20 H s
159 -3.618695 7 C px 130 3.579418 6 C px
431 -3.525087 22 H s 471 3.525446 26 H s
421 3.277223 21 H s 461 -3.276000 25 H s
109 -3.167860 5 H s 206 3.165650 9 H s
Vector 59 Occ=0.000000D+00 E= 6.988966D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.539763 24 H s 333 -4.726713 15 C s
70 -4.459620 3 H s 52 4.358370 2 C px
431 -4.274579 22 H s 471 -4.274206 26 H s
109 3.942665 5 H s 206 3.943599 9 H s
22 3.840157 1 Cl s 334 3.670404 15 C px
Vector 60 Occ=0.000000D+00 E= 7.149228D-02
MO Center= 8.3D-01, -1.8D-02, 5.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.486296 11 H s 284 -7.487170 13 H s
268 -6.830491 12 C pz 228 -6.552825 10 C py
381 -6.101221 17 H s 401 6.101435 19 H s
189 5.255401 8 C py 93 5.170132 4 C pz
109 4.459971 5 H s 206 -4.461186 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151261D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.487179 2 C s 451 -6.350583 24 H s
129 -6.092555 6 C s 158 -6.092173 7 C s
333 5.413827 15 C s 441 4.448535 23 H s
334 -4.110544 15 C px 381 3.901476 17 H s
401 3.899852 19 H s 226 -3.225575 10 C s
Vector 62 Occ=0.000000D+00 E= 9.051031D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.875157 2 C s 226 -10.769911 10 C s
265 -10.770921 12 C s 333 8.751009 15 C s
451 -3.981201 24 H s 91 3.485259 4 C px
188 3.416661 8 C px 441 3.223178 23 H s
334 -2.544510 15 C px 227 2.524918 10 C px
Vector 63 Occ=0.000000D+00 E= 9.300621D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.003049 17 H s 401 -5.000933 19 H s
431 -3.171883 22 H s 471 3.172768 26 H s
130 -2.970237 6 C px 159 2.932377 7 C px
391 -2.490027 18 H s 411 2.490575 20 H s
188 -2.450250 8 C px 91 2.404802 4 C px
Vector 64 Occ=0.000000D+00 E= 9.480084D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.592492 2 C s 129 -7.444186 6 C s
158 -7.444620 7 C s 70 5.218478 3 H s
54 5.135274 2 C pz 22 -4.841544 1 Cl s
53 -4.596399 2 C py 226 -3.426608 10 C s
265 -3.425592 12 C s 90 3.319124 4 C s
Vector 65 Occ=0.000000D+00 E= 1.041122D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.979516 18 H s 411 -8.980152 20 H s
381 -8.463677 17 H s 401 8.476413 19 H s
159 -8.104666 7 C px 130 8.044968 6 C px
431 7.420918 22 H s 471 -7.412495 26 H s
421 -6.750939 21 H s 461 6.748645 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046417D-01
MO Center= 1.2D-01, -8.3D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.359385 10 C s 265 -15.360665 12 C s
51 14.971203 2 C s 333 13.851366 15 C s
91 6.026835 4 C px 188 5.891939 8 C px
451 5.524070 24 H s 381 -5.394368 17 H s
401 -5.373383 19 H s 129 5.067659 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088929D-01
MO Center= -9.5D-01, 2.6D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.097197 15 C s 22 -9.492837 1 Cl s
51 8.550343 2 C s 52 -6.528148 2 C px
441 5.442438 23 H s 381 4.911026 17 H s
401 4.913989 19 H s 334 -4.491230 15 C px
129 -4.408494 6 C s 158 -4.405883 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163130D-01
MO Center= 1.3D-01, 7.4D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.668727 4 C py 190 6.170743 8 C pz
304 6.093735 14 C s 362 -6.104819 16 C s
228 5.698778 10 C py 268 5.648895 12 C pz
109 5.354652 5 H s 206 -5.341940 9 H s
245 -5.280011 11 H s 284 5.257537 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167145D-01
MO Center= 8.6D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.506060 15 C s 51 -5.054422 2 C s
226 -4.477300 10 C s 265 -4.461812 12 C s
187 -4.372455 8 C s 90 -4.346187 4 C s
284 4.170757 13 H s 245 4.137166 11 H s
266 -3.600397 12 C px 93 -3.532573 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183137D-01
MO Center= -1.6D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.751055 2 C s 226 -7.396563 10 C s
265 -7.393787 12 C s 333 5.973861 15 C s
441 -4.882357 23 H s 391 4.796551 18 H s
411 4.801030 20 H s 22 -4.660757 1 Cl s
109 4.194477 5 H s 206 4.187547 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254920D-01
MO Center= 1.3D+00, -1.7D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -4.269793 15 C py 227 3.960579 10 C px
266 -3.815203 12 C px 336 -3.744108 15 C pz
307 -3.644533 14 C pz 364 -3.589322 16 C py
91 -3.229228 4 C px 188 3.120274 8 C px
189 2.987496 8 C py 93 2.904725 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.257731D-01
MO Center= -1.7D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.059207 4 C pz 189 6.988993 8 C py
304 -6.762315 14 C s 362 6.760999 16 C s
267 -6.667704 12 C py 229 -6.086617 10 C pz
90 -4.765700 4 C s 187 4.765297 8 C s
381 4.572402 17 H s 401 -4.573550 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266298D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.666107 24 H s 22 7.091961 1 Cl s
52 6.930726 2 C px 226 -4.946723 10 C s
265 -4.945565 12 C s 334 4.887858 15 C px
70 4.558724 3 H s 129 4.066851 6 C s
158 4.063123 7 C s 441 -4.041027 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297508D-01
MO Center= 1.1D+00, 5.0D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.649523 2 C s 129 -10.030765 6 C s
158 -10.029965 7 C s 93 6.586221 4 C pz
189 -6.184798 8 C py 268 -5.523392 12 C pz
228 5.365521 10 C py 245 -4.520488 11 H s
284 -4.512596 13 H s 381 -4.046601 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321250D-01
MO Center= -1.2D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.210331 10 C pz 245 6.976655 11 H s
284 -6.979273 13 H s 267 6.739047 12 C py
268 -4.090376 12 C pz 228 -3.175952 10 C py
381 3.144370 17 H s 401 -3.148056 19 H s
307 -3.070277 14 C pz 364 -2.945048 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389967D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.574242 17 H s 401 -4.570822 19 H s
333 4.418453 15 C s 129 -3.735871 6 C s
158 -3.732393 7 C s 70 3.204472 3 H s
190 3.199529 8 C pz 92 -3.152616 4 C py
161 2.880955 7 C pz 188 -2.851925 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413391D-01
MO Center= 8.4D-01, -3.5D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.611712 6 C s 158 8.609463 7 C s
51 -7.698411 2 C s 22 7.029157 1 Cl s
52 6.400201 2 C px 333 -5.787905 15 C s
451 -5.747561 24 H s 266 5.202520 12 C px
227 5.107814 10 C px 70 -3.905522 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427406D-01
MO Center= -4.6D-01, 3.0D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.315604 8 C py 93 6.154529 4 C pz
109 5.090858 5 H s 206 -5.082847 9 H s
90 -3.788923 4 C s 187 3.771205 8 C s
53 -3.705838 2 C py 188 -3.713507 8 C px
91 3.375527 4 C px 54 -3.259931 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438156D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.676154 15 C s 226 -6.275448 10 C s
265 -6.270737 12 C s 334 -5.568528 15 C px
90 -5.165520 4 C s 187 -5.173595 8 C s
451 -5.055473 24 H s 441 4.914120 23 H s
129 4.156808 6 C s 158 4.154190 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492406D-01
MO Center= 9.5D-01, 3.9D-02, -4.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.046839 8 C py 93 7.008028 4 C pz
229 6.313038 10 C pz 267 5.867953 12 C py
109 5.052084 5 H s 206 -5.052950 9 H s
306 4.704090 14 C py 365 4.664638 16 C pz
159 -4.451214 7 C px 130 4.401798 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527436D-01
MO Center= 1.1D+00, -2.1D-01, 2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.402469 15 C px 51 8.235275 2 C s
441 8.158328 23 H s 70 7.188737 3 H s
22 -6.818495 1 Cl s 54 5.719516 2 C pz
52 -5.555797 2 C px 53 -5.222254 2 C py
268 -4.030939 12 C pz 228 3.964362 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569487D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.556601 1 Cl s 52 9.579120 2 C px
333 -6.468514 15 C s 70 -6.026483 3 H s
268 5.650312 12 C pz 228 -5.405042 10 C py
92 -5.304018 4 C py 129 -5.296364 6 C s
158 -5.292959 7 C s 245 5.172312 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622394D-01
MO Center= 1.3D+00, -4.0D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.987165 14 C s 362 -12.985604 16 C s
90 8.213886 4 C s 187 -8.210798 8 C s
226 -7.204947 10 C s 265 7.202303 12 C s
129 6.889103 6 C s 158 -6.899701 7 C s
267 5.936566 12 C py 229 5.811622 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633731D-01
MO Center= -1.4D+00, -7.8D-02, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.801376 2 C s 54 7.403066 2 C pz
53 -6.357636 2 C py 70 5.504129 3 H s
226 -5.116416 10 C s 265 -5.118705 12 C s
381 -4.431843 17 H s 401 -4.435290 19 H s
129 -4.297066 6 C s 158 -4.295394 7 C s
Vector 85 Occ=0.000000D+00 E= 1.693130D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.830123 15 C s 451 -8.867030 24 H s
22 -8.747237 1 Cl s 51 8.629059 2 C s
70 8.457130 3 H s 52 -7.579561 2 C px
431 6.774140 22 H s 471 6.764328 26 H s
54 6.158011 2 C pz 53 -5.679103 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695456D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.355253 21 H s 461 -8.351253 25 H s
268 -7.561832 12 C pz 228 -7.317374 10 C py
381 -7.305686 17 H s 401 7.281817 19 H s
245 6.792504 11 H s 284 -6.812794 13 H s
391 6.613565 18 H s 411 -6.601200 20 H s
Vector 87 Occ=0.000000D+00 E= 1.749959D-01
MO Center= -3.6D-01, -5.6D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.162824 6 C s 158 -7.161518 7 C s
304 6.581809 14 C s 362 -6.581721 16 C s
90 6.051183 4 C s 187 -6.053911 8 C s
189 5.878762 8 C py 381 -5.418283 17 H s
391 -5.436887 18 H s 401 5.420126 19 H s
Vector 88 Occ=0.000000D+00 E= 1.794470D-01
MO Center= 4.6D-02, 7.0D-02, -7.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.112577 10 C py 268 10.087939 12 C pz
245 -7.461430 11 H s 284 7.464298 13 H s
93 -5.838593 4 C pz 189 -5.863493 8 C py
307 -5.705289 14 C pz 364 -5.359608 16 C py
391 5.160250 18 H s 411 -5.159644 20 H s
Vector 89 Occ=0.000000D+00 E= 1.819228D-01
MO Center= 1.2D+00, 1.3D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.411946 16 C px 305 9.232726 14 C px
334 -8.391664 15 C px 333 -7.329602 15 C s
421 -6.151402 21 H s 461 -6.153159 25 H s
51 5.630611 2 C s 90 5.046052 4 C s
187 5.048316 8 C s 441 4.409966 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852316D-01
MO Center= 9.1D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.290149 24 H s 381 -9.317525 17 H s
401 -9.316129 19 H s 129 8.664590 6 C s
158 8.663552 7 C s 51 -7.265958 2 C s
131 -5.354585 6 C py 161 5.218376 7 C pz
190 -5.075249 8 C pz 22 5.043981 1 Cl s
Vector 91 Occ=0.000000D+00 E= 1.897751D-01
MO Center= 1.3D+00, -6.6D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.743098 2 C s 226 -10.952159 10 C s
265 -10.953323 12 C s 90 10.268308 4 C s
187 10.265964 8 C s 227 8.208287 10 C px
266 8.012720 12 C px 91 7.884984 4 C px
188 7.797854 8 C px 129 -6.939849 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938344D-01
MO Center= 1.9D-01, -9.3D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.856851 14 C s 362 -13.858365 16 C s
92 11.928538 4 C py 190 11.943358 8 C pz
53 8.967373 2 C py 90 8.365390 4 C s
187 -8.370040 8 C s 381 7.922716 17 H s
401 -7.927418 19 H s 54 7.858549 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.990495D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.425821 14 C s 362 -16.425397 16 C s
268 13.267169 12 C pz 228 12.781196 10 C py
90 10.601146 4 C s 187 -10.594718 8 C s
245 -8.215730 11 H s 284 8.217511 13 H s
129 7.953411 6 C s 158 -7.961834 7 C s
Vector 94 Occ=0.000000D+00 E= 2.011674D-01
MO Center= 1.2D+00, -7.2D-01, 8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.848738 15 C s 451 -15.880416 24 H s
51 14.256653 2 C s 334 -12.696833 15 C px
129 -12.534897 6 C s 158 -12.537401 7 C s
226 -9.124819 10 C s 265 -9.121074 12 C s
441 8.403633 23 H s 266 -8.330341 12 C px
Vector 95 Occ=0.000000D+00 E= 2.038182D-01
MO Center= -2.7D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.354266 6 C px 159 -18.188795 7 C px
381 -15.725117 17 H s 401 15.770833 19 H s
91 -15.081107 4 C px 188 15.055663 8 C px
267 -14.258518 12 C py 229 -13.648811 10 C pz
391 10.614934 18 H s 411 -10.623715 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097337D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.437200 10 C px 266 -16.502313 12 C px
304 -16.217660 14 C s 362 16.207219 16 C s
307 -15.009354 14 C pz 335 -14.328069 15 C py
364 -13.913884 16 C py 336 -12.584688 15 C pz
365 9.268426 16 C pz 265 -8.927292 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108463D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.323315 15 C s 52 -28.333950 2 C px
226 -27.681139 10 C s 265 -27.658901 12 C s
22 -23.583591 1 Cl s 129 18.912666 6 C s
158 18.905809 7 C s 91 14.322603 4 C px
51 14.219203 2 C s 188 14.116222 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125148D-01
MO Center= 4.0D-01, -7.7D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.542738 2 C s 226 -23.743301 10 C s
265 -23.719939 12 C s 129 -19.282161 6 C s
158 -19.299103 7 C s 90 13.994810 4 C s
187 13.974707 8 C s 333 10.663928 15 C s
266 9.775399 12 C px 451 9.596175 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179602D-01
MO Center= -5.7D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.917535 7 C py 132 21.330566 6 C pz
190 -16.322045 8 C pz 92 -15.116759 4 C py
266 -13.214145 12 C px 227 12.973858 10 C px
90 12.760848 4 C s 187 -12.768571 8 C s
93 11.884939 4 C pz 229 11.577249 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267960D-01
MO Center= 7.1D-01, -9.8D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.275148 15 C s 226 -17.118690 10 C s
265 -17.115457 12 C s 90 -10.114573 4 C s
187 -10.119170 8 C s 93 -7.325022 4 C pz
189 7.342588 8 C py 129 7.278080 6 C s
158 7.275951 7 C s 307 -6.607725 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.340838D-01
MO Center= 3.7D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.751544 10 C s 265 13.755770 12 C s
129 -9.703089 6 C s 158 -9.710288 7 C s
333 -6.840946 15 C s 52 -6.503207 2 C px
90 5.918621 4 C s 187 5.908654 8 C s
190 5.813883 8 C pz 363 5.710490 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394306D-01
MO Center= -5.6D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.690241 8 C pz 229 -17.071983 10 C pz
92 16.832205 4 C py 267 -16.482708 12 C py
53 13.938334 2 C py 93 -12.512848 4 C pz
54 12.223617 2 C pz 160 -10.653158 7 C py
91 -10.004697 4 C px 188 9.740991 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436292D-01
MO Center= 5.7D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.881220 12 C py 304 30.201901 14 C s
362 -30.202640 16 C s 229 29.954302 10 C pz
90 24.787520 4 C s 187 -24.800056 8 C s
129 19.743792 6 C s 158 -19.677595 7 C s
228 19.166842 10 C py 268 14.797425 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.458998D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.419423 6 C s 158 25.476116 7 C s
226 -24.526135 10 C s 265 -24.567164 12 C s
333 10.661147 15 C s 93 -10.608024 4 C pz
189 10.265506 8 C py 91 9.195406 4 C px
188 9.018198 8 C px 227 8.755532 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544959D-01
MO Center= 1.0D+00, 2.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.276420 2 C px 22 15.618864 1 Cl s
129 14.276570 6 C s 158 14.275955 7 C s
226 -10.967265 10 C s 265 -10.969014 12 C s
266 9.977937 12 C px 227 9.883486 10 C px
334 8.133480 15 C px 451 7.363597 24 H s
Vector 106 Occ=0.000000D+00 E= 2.712911D-01
MO Center= 1.9D-01, 6.0D-02, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.373481 2 C px 129 18.204049 6 C s
158 18.208685 7 C s 22 17.501183 1 Cl s
226 -17.179071 10 C s 265 -17.185076 12 C s
333 13.315361 15 C s 90 -11.818272 4 C s
187 -11.810422 8 C s 51 -9.691702 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745011D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.887495 7 C py 132 10.227243 6 C pz
190 -8.510677 8 C pz 92 -7.930600 4 C py
307 7.960861 14 C pz 364 7.771918 16 C py
53 -6.471006 2 C py 335 6.298962 15 C py
226 -5.958057 10 C s 265 5.941314 12 C s
Vector 108 Occ=0.000000D+00 E= 2.777858D-01
MO Center= -9.0D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.284808 1 Cl s 52 40.168338 2 C px
333 -32.193556 15 C s 266 13.672569 12 C px
227 13.564552 10 C px 23 11.943748 1 Cl px
129 10.947544 6 C s 158 10.940746 7 C s
226 -8.642832 10 C s 229 8.664802 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859798D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -10.764100 15 C s 51 10.595704 2 C s
90 9.975171 4 C s 187 9.978853 8 C s
22 -9.582566 1 Cl s 266 5.337461 12 C px
227 5.307422 10 C px 304 -4.163633 14 C s
362 -4.156153 16 C s 129 3.669620 6 C s
Vector 110 Occ=0.000000D+00 E= 2.985226D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.877038 2 C s 333 16.707554 15 C s
226 -13.429057 10 C s 265 -13.437774 12 C s
54 7.171138 2 C pz 381 -6.942892 17 H s
401 -6.944034 19 H s 53 -6.312692 2 C py
161 6.058101 7 C pz 129 -5.825974 6 C s
Vector 111 Occ=0.000000D+00 E= 2.994150D-01
MO Center= 8.2D-01, -4.6D-02, 8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.278688 12 C py 229 9.678768 10 C pz
189 -9.265620 8 C py 93 -9.072536 4 C pz
159 7.222972 7 C px 130 -7.061866 6 C px
91 6.085889 4 C px 305 -5.921959 14 C px
363 5.863710 16 C px 188 -5.720777 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032128D-01
MO Center= 1.6D+00, -2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.195103 12 C px 227 16.984056 10 C px
365 16.549334 16 C pz 306 15.673749 14 C py
90 12.308130 4 C s 187 -12.308376 8 C s
431 10.456380 22 H s 471 -10.456500 26 H s
129 9.446455 6 C s 158 -9.450364 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114253D-01
MO Center= 1.2D+00, -8.4D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.447001 2 C s 334 -10.578029 15 C px
329 -8.236057 15 C s 441 8.193180 23 H s
159 -7.413677 7 C px 130 -7.180487 6 C px
129 -7.138894 6 C s 158 -7.153178 7 C s
54 6.339576 2 C pz 131 -5.535430 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152325D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.063919 8 C px 266 6.092525 12 C px
91 6.000102 4 C px 125 -5.973824 6 C s
154 5.952441 7 C s 227 -5.978755 10 C px
335 5.478977 15 C py 307 5.200549 14 C pz
222 -5.162739 10 C s 261 5.154951 12 C s
Vector 115 Occ=0.000000D+00 E= 3.161217D-01
MO Center= 6.4D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.038621 2 C px 22 22.553621 1 Cl s
333 -14.427265 15 C s 51 -12.434070 2 C s
334 11.425061 15 C px 54 -8.756584 2 C pz
53 8.553570 2 C py 226 8.036319 10 C s
265 8.033089 12 C s 91 -7.526904 4 C px
Vector 116 Occ=0.000000D+00 E= 3.256375D-01
MO Center= 6.7D-01, -1.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.587659 8 C py 93 11.686159 4 C pz
267 -10.533715 12 C py 227 10.351436 10 C px
229 -10.008839 10 C pz 266 -9.930089 12 C px
109 6.278427 5 H s 206 -6.288156 9 H s
92 6.200029 4 C py 91 -4.990979 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276607D-01
MO Center= 5.8D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.043651 10 C s 265 18.043536 12 C s
129 -15.844928 6 C s 158 -15.834595 7 C s
52 -15.259326 2 C px 22 -12.923443 1 Cl s
266 -9.339743 12 C px 227 -9.271542 10 C px
86 6.679400 4 C s 183 6.670157 8 C s
Vector 118 Occ=0.000000D+00 E= 3.315799D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.950008 2 C s 90 14.781099 4 C s
187 14.780990 8 C s 129 -14.127694 6 C s
158 -14.127599 7 C s 226 -13.209344 10 C s
265 -13.207839 12 C s 52 12.678630 2 C px
266 11.529801 12 C px 227 11.319793 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346340D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.694666 14 C s 362 -13.687529 16 C s
92 8.326722 4 C py 228 8.338344 10 C py
268 7.770653 12 C pz 109 7.653093 5 H s
188 -7.625507 8 C px 206 -7.658379 9 H s
190 7.274956 8 C pz 91 7.075621 4 C px
Vector 120 Occ=0.000000D+00 E= 3.440235D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.126208 2 C s 129 -25.748103 6 C s
158 -25.744869 7 C s 22 -23.698512 1 Cl s
90 18.134610 4 C s 187 18.131279 8 C s
226 -15.837486 10 C s 265 -15.837997 12 C s
333 15.874507 15 C s 93 15.659739 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.483255D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.797576 12 C pz 228 23.220326 10 C py
93 -15.549959 4 C pz 189 -14.486667 8 C py
245 -12.945150 11 H s 284 12.948822 13 H s
222 10.152020 10 C s 261 -10.153547 12 C s
190 9.478442 8 C pz 92 7.571956 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588623D-01
MO Center= 8.3D-01, 1.3D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.211744 2 C s 226 -27.877433 10 C s
265 -27.714196 12 C s 333 25.256132 15 C s
22 -13.769710 1 Cl s 54 9.067919 2 C pz
53 -8.136201 2 C py 70 5.408982 3 H s
90 5.354080 4 C s 187 5.273539 8 C s
Vector 123 Occ=0.000000D+00 E= 3.590539D-01
MO Center= 7.3D-01, 7.0D-03, 5.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.881584 12 C pz 229 -8.430702 10 C pz
228 7.859685 10 C py 267 -7.233998 12 C py
189 -6.931983 8 C py 93 -6.675861 4 C pz
284 6.708092 13 H s 245 -6.656087 11 H s
125 6.186329 6 C s 154 -6.167297 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707648D-01
MO Center= -8.7D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.769792 7 C px 130 21.469981 6 C px
391 13.339418 18 H s 411 -13.339086 20 H s
188 12.230054 8 C px 91 -12.112544 4 C px
304 -10.423406 14 C s 362 10.420945 16 C s
381 -10.323829 17 H s 401 10.320906 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802219D-01
MO Center= 1.1D+00, -1.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.726030 15 C s 129 -15.576563 6 C s
158 -15.574213 7 C s 334 -14.468088 15 C px
266 -12.090236 12 C px 227 -11.774395 10 C px
451 -11.731294 24 H s 304 9.887007 14 C s
362 9.889042 16 C s 92 -9.217114 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826100D-01
MO Center= 1.3D-01, 5.6D-02, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.621623 4 C pz 189 10.928896 8 C py
130 -10.753418 6 C px 159 10.516387 7 C px
53 -8.319920 2 C py 304 -8.010516 14 C s
362 8.000211 16 C s 228 -7.802853 10 C py
268 -7.606873 12 C pz 54 -7.292022 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.916658D-01
MO Center= 6.4D-01, -6.2D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.826539 2 C s 129 -20.717683 6 C s
158 -20.710304 7 C s 333 -16.252715 15 C s
90 11.092316 4 C s 187 11.097516 8 C s
266 8.340978 12 C px 227 8.171047 10 C px
304 -7.970144 14 C s 362 -7.950810 16 C s
Vector 128 Occ=0.000000D+00 E= 3.942004D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.203763 14 C s 362 -32.208559 16 C s
90 20.902863 4 C s 187 -20.886431 8 C s
129 17.728558 6 C s 158 -17.751887 7 C s
226 -15.994579 10 C s 265 15.977387 12 C s
364 9.715444 16 C py 307 9.368915 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.316935D-01
MO Center= -5.5D-01, 4.4D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.072511 10 C s 265 9.075310 12 C s
54 -6.691779 2 C pz 51 -6.592420 2 C s
53 5.801312 2 C py 47 5.225558 2 C s
70 -5.242464 3 H s 329 -4.448706 15 C s
333 -4.089014 15 C s 129 -3.835177 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335240D-01
MO Center= 3.3D-01, -3.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.072393 2 C px 22 13.648514 1 Cl s
333 -10.324064 15 C s 51 -8.753309 2 C s
125 -7.391215 6 C s 154 -7.390425 7 C s
268 6.730167 12 C pz 228 -6.067503 10 C py
334 -5.913167 15 C px 441 5.493979 23 H s
Vector 131 Occ=0.000000D+00 E= 4.396876D-01
MO Center= -8.2D-01, -7.7D-02, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.711292 1 Cl s 52 14.572239 2 C px
333 -8.803004 15 C s 125 7.874950 6 C s
154 7.874253 7 C s 451 7.900147 24 H s
51 -6.983627 2 C s 334 6.113836 15 C px
381 -5.860638 17 H s 401 -5.859616 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453793D-01
MO Center= -4.7D-01, -1.0D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.830243 4 C s 183 -7.829139 8 C s
267 7.001153 12 C py 229 6.736336 10 C pz
90 6.017983 4 C s 187 -6.017525 8 C s
222 5.730071 10 C s 261 -5.732434 12 C s
129 5.246566 6 C s 158 -5.250884 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564986D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.439534 14 C s 362 -14.435882 16 C s
90 10.470338 4 C s 187 -10.469415 8 C s
265 9.014642 12 C s 129 8.898533 6 C s
158 -8.901986 7 C s 226 -8.938685 10 C s
92 5.924126 4 C py 190 5.753398 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577367D-01
MO Center= 9.5D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.919891 10 C s 265 19.887181 12 C s
51 -17.284055 2 C s 52 -10.067232 2 C px
333 -9.845159 15 C s 22 -8.611265 1 Cl s
54 -7.164540 2 C pz 227 -6.924663 10 C px
266 -6.924851 12 C px 329 -5.963789 15 C s
Vector 135 Occ=0.000000D+00 E= 4.681893D-01
MO Center= 1.3D-01, -9.1D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.607718 2 C s 129 -8.799322 6 C s
158 -8.801813 7 C s 333 5.856218 15 C s
329 5.670185 15 C s 47 4.378151 2 C s
226 -3.866502 10 C s 265 -3.863658 12 C s
190 3.556749 8 C pz 334 -3.413378 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779567D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.901386 1 Cl s 52 14.146803 2 C px
51 -9.626014 2 C s 333 -8.497701 15 C s
334 5.919286 15 C px 90 -5.777879 4 C s
129 5.750198 6 C s 158 5.751202 7 C s
187 -5.774955 8 C s 47 -5.615270 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836581D-01
MO Center= -5.6D-02, 6.3D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.189438 6 C s 158 10.188430 7 C s
226 -6.687740 10 C s 265 -6.686257 12 C s
329 6.137250 15 C s 333 5.131941 15 C s
86 4.544834 4 C s 183 4.542848 8 C s
268 -4.468532 12 C pz 51 -4.436830 2 C s
Vector 138 Occ=0.000000D+00 E= 4.995439D-01
MO Center= -1.1D+00, 9.5D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.593537 14 C s 362 -14.592159 16 C s
90 10.358957 4 C s 187 -10.354070 8 C s
129 8.632009 6 C s 158 -8.636375 7 C s
226 -6.940444 10 C s 265 6.931598 12 C s
267 6.079311 12 C py 229 5.619928 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.080662D-01
MO Center= 2.3D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.830583 14 C s 362 -11.832308 16 C s
90 6.158651 4 C s 187 -6.152880 8 C s
86 -6.103790 4 C s 183 6.118591 8 C s
129 5.314540 6 C s 158 -5.298387 7 C s
266 -4.675275 12 C px 227 4.415000 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111669D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.275100 2 C s 226 -15.036387 10 C s
265 -15.044186 12 C s 333 14.965106 15 C s
22 -9.054966 1 Cl s 47 -7.938274 2 C s
91 5.917804 4 C px 188 5.838259 8 C px
267 5.663971 12 C py 229 -5.565419 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182286D-01
MO Center= 4.3D-01, 2.9D-02, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.713211 10 C s 265 14.730518 12 C s
333 -12.462045 15 C s 300 -8.996628 14 C s
358 -9.002650 16 C s 90 7.576222 4 C s
187 7.547929 8 C s 22 -5.537399 1 Cl s
129 -5.420967 6 C s 158 -5.444592 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188098D-01
MO Center= 9.2D-01, -1.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.563544 4 C s 187 -9.580411 8 C s
129 8.175638 6 C s 158 -8.173099 7 C s
304 7.903676 14 C s 362 -7.903473 16 C s
222 6.584353 10 C s 261 -6.580149 12 C s
267 6.196148 12 C py 226 -5.814656 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228860D-01
MO Center= 3.8D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.472064 1 Cl s 129 13.530247 6 C s
158 13.523281 7 C s 51 -10.940683 2 C s
226 -7.984989 10 C s 265 -7.980540 12 C s
52 7.192637 2 C px 93 -6.511869 4 C pz
189 6.517584 8 C py 90 -6.108583 4 C s
Vector 144 Occ=0.000000D+00 E= 5.322813D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.865616 1 Cl s 51 -12.356295 2 C s
333 -11.205944 15 C s 52 10.753463 2 C px
129 9.036758 6 C s 158 9.035453 7 C s
300 6.218834 14 C s 358 6.216850 16 C s
329 -5.819346 15 C s 266 5.139518 12 C px
Vector 145 Occ=0.000000D+00 E= 5.443622D-01
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.613258 4 C s 183 -7.613635 8 C s
267 6.916019 12 C py 229 6.646644 10 C pz
431 -6.168139 22 H s 471 6.166958 26 H s
306 -5.576944 14 C py 365 -5.128239 16 C pz
381 5.052350 17 H s 401 -5.048912 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525344D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.254403 15 C s 129 7.826168 6 C s
158 7.831593 7 C s 226 -7.568888 10 C s
265 -7.572244 12 C s 451 -7.044638 24 H s
47 6.521284 2 C s 381 5.023446 17 H s
401 5.031007 19 H s 161 -4.752972 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548197D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.186871 10 C s 261 -7.189194 12 C s
90 4.926968 4 C s 187 -4.933470 8 C s
363 -4.743607 16 C px 305 4.711154 14 C px
131 4.441349 6 C py 161 4.214949 7 C pz
381 4.215877 17 H s 401 -4.210959 19 H s
Vector 148 Occ=0.000000D+00 E= 5.613528D-01
MO Center= 5.3D-01, -2.6D-02, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.014165 6 C s 154 -10.012850 7 C s
304 7.979409 14 C s 362 -7.980863 16 C s
229 7.735568 10 C pz 267 7.648762 12 C py
90 5.564089 4 C s 187 -5.562734 8 C s
226 -3.994300 10 C s 265 4.000228 12 C s
Vector 149 Occ=0.000000D+00 E= 5.666881D-01
MO Center= 5.3D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.413450 15 C s 226 -7.037461 10 C s
265 -7.039397 12 C s 329 6.382616 15 C s
129 4.763260 6 C s 158 4.766001 7 C s
90 -3.847799 4 C s 187 -3.844993 8 C s
52 -3.712485 2 C px 86 3.666905 4 C s
Vector 150 Occ=0.000000D+00 E= 5.814400D-01
MO Center= 1.6D-01, 8.9D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.353285 2 C px 22 8.713821 1 Cl s
51 6.473891 2 C s 333 -5.708815 15 C s
329 -5.330599 15 C s 300 4.257855 14 C s
358 4.259384 16 C s 190 4.207547 8 C pz
92 -4.151828 4 C py 86 3.810957 4 C s
Vector 151 Occ=0.000000D+00 E= 5.833341D-01
MO Center= 8.7D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.457201 2 C s 226 -13.168431 10 C s
265 -13.169102 12 C s 22 -7.341033 1 Cl s
333 5.708645 15 C s 222 5.350325 10 C s
261 5.353395 12 C s 129 5.199860 6 C s
158 5.202093 7 C s 334 -4.592575 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842216D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.962321 10 C s 261 -6.958483 12 C s
300 6.830941 14 C s 358 -6.805349 16 C s
228 4.386290 10 C py 268 4.384265 12 C pz
306 -4.141806 14 C py 365 -4.144700 16 C pz
130 3.860496 6 C px 159 -3.824597 7 C px
Vector 153 Occ=0.000000D+00 E= 5.877111D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.604270 14 C s 358 8.619553 16 C s
333 -8.423699 15 C s 329 -8.234745 15 C s
47 -4.944873 2 C s 304 -4.330687 14 C s
362 -4.326637 16 C s 70 4.216342 3 H s
129 4.144263 6 C s 158 4.146664 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935342D-01
MO Center= -5.6D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.175221 10 C s 261 -6.175744 12 C s
229 4.027000 10 C pz 267 4.020801 12 C py
224 -2.706173 10 C py 127 2.533997 6 C py
264 -2.470577 12 C pz 364 -2.457989 16 C py
156 2.374715 7 C py 304 -2.276121 14 C s
Vector 155 Occ=0.000000D+00 E= 5.980504D-01
MO Center= 3.3D-01, -2.6D-02, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.266077 15 C s 226 -5.963392 10 C s
265 -5.962346 12 C s 222 5.504574 10 C s
261 5.486778 12 C s 51 -5.325906 2 C s
22 5.239307 1 Cl s 90 -5.087486 4 C s
187 -5.087291 8 C s 129 4.652355 6 C s
Vector 156 Occ=0.000000D+00 E= 6.026379D-01
MO Center= 7.8D-01, -1.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.715730 6 C s 154 -9.716792 7 C s
222 9.521181 10 C s 261 -9.530058 12 C s
304 -7.706198 14 C s 362 7.708564 16 C s
267 -5.123399 12 C py 229 -4.976998 10 C pz
91 -4.360880 4 C px 161 -4.344237 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178562D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.675573 6 C s 154 12.676049 7 C s
86 11.763201 4 C s 183 -11.757105 8 C s
222 8.311291 10 C s 261 -8.310824 12 C s
304 -6.251739 14 C s 362 6.252021 16 C s
161 4.393069 7 C pz 131 4.332786 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204288D-01
MO Center= 1.6D+00, -3.5D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.538617 15 C s 451 -6.525721 24 H s
226 6.427102 10 C s 265 6.427713 12 C s
129 -6.117350 6 C s 158 -6.118192 7 C s
300 -4.654155 14 C s 358 -4.647936 16 C s
47 4.364473 2 C s 69 -4.179447 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250684D-01
MO Center= 4.2D-01, -5.0D-02, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.721815 2 C s 52 10.203382 2 C px
22 8.817165 1 Cl s 86 -8.712755 4 C s
183 -8.719113 8 C s 129 7.590796 6 C s
158 7.589382 7 C s 226 -6.579258 10 C s
265 -6.579087 12 C s 54 -6.288127 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341489D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.940922 10 C px 266 -7.970624 12 C px
125 7.559330 6 C s 154 -7.562294 7 C s
300 -7.374706 14 C s 358 7.383676 16 C s
90 5.748389 4 C s 187 -5.739902 8 C s
304 5.085567 14 C s 362 -5.089708 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379610D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.931174 6 C s 158 13.931299 7 C s
226 -13.899685 10 C s 265 -13.901640 12 C s
22 13.303620 1 Cl s 52 10.645278 2 C px
300 9.719959 14 C s 358 9.715865 16 C s
227 9.105022 10 C px 266 9.123273 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423368D-01
MO Center= 2.1D-01, -1.7D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.499838 1 Cl s 51 -20.459206 2 C s
52 10.065816 2 C px 90 -10.091691 4 C s
187 -10.094368 8 C s 125 9.466376 6 C s
154 9.453952 7 C s 129 5.866766 6 C s
158 5.864255 7 C s 329 -5.893260 15 C s
Vector 163 Occ=0.000000D+00 E= 6.507055D-01
MO Center= 8.1D-01, -9.9D-02, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.661484 2 C px 51 11.464611 2 C s
22 9.001413 1 Cl s 226 -8.554558 10 C s
265 -8.552388 12 C s 334 6.479168 15 C px
227 6.315292 10 C px 266 6.278872 12 C px
268 6.142814 12 C pz 228 -5.273542 10 C py
Vector 164 Occ=0.000000D+00 E= 6.531898D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.082401 14 C s 362 -14.080662 16 C s
267 13.137182 12 C py 229 12.775121 10 C pz
130 -9.756751 6 C px 159 9.528754 7 C px
222 -9.377849 10 C s 261 9.372008 12 C s
227 -9.074387 10 C px 91 8.876757 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617544D-01
MO Center= 8.5D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.749320 10 C s 261 8.747217 12 C s
92 7.972304 4 C py 190 7.934223 8 C pz
160 -7.352735 7 C py 132 -7.210371 6 C pz
365 6.085946 16 C pz 306 6.021240 14 C py
304 5.016167 14 C s 362 -5.018071 16 C s
Vector 166 Occ=0.000000D+00 E= 6.655178D-01
MO Center= 8.7D-01, -4.1D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.168910 12 C px 365 10.019588 16 C pz
227 9.863098 10 C px 306 9.156812 14 C py
90 8.764346 4 C s 187 -8.765849 8 C s
307 -7.743999 14 C pz 364 -6.561088 16 C py
335 -6.017383 15 C py 129 5.597794 6 C s
Vector 167 Occ=0.000000D+00 E= 6.670541D-01
MO Center= -4.1D-01, -6.1D-02, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.142540 1 Cl s 226 -21.534659 10 C s
265 -21.541412 12 C s 51 19.757251 2 C s
52 19.447836 2 C px 227 9.897640 10 C px
266 9.934016 12 C px 329 7.530078 15 C s
6 -7.421583 1 Cl s 54 5.993921 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.740304D-01
MO Center= 4.3D-01, 4.5D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.194368 10 C s 261 -10.189515 12 C s
228 9.622347 10 C py 268 9.637942 12 C pz
300 5.934908 14 C s 358 -5.935812 16 C s
245 -5.144634 11 H s 284 5.142903 13 H s
244 -4.947881 11 H s 283 4.947305 13 H s
Vector 169 Occ=0.000000D+00 E= 6.805276D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.538557 6 C s 158 16.544828 7 C s
329 13.778054 15 C s 51 -11.934227 2 C s
334 8.489646 15 C px 125 -7.619982 6 C s
154 -7.620725 7 C s 159 7.201716 7 C px
130 7.032538 6 C px 86 -6.786743 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931674D-01
MO Center= 4.1D-01, 4.5D-02, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.844053 8 C py 93 12.734874 4 C pz
222 -10.461801 10 C s 261 10.465904 12 C s
109 7.007889 5 H s 206 -7.007514 9 H s
268 -6.684206 12 C pz 159 6.389896 7 C px
130 -6.323702 6 C px 227 6.030148 10 C px
Vector 171 Occ=0.000000D+00 E= 6.991072D-01
MO Center= 1.7D-01, -3.9D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.493591 12 C pz 228 17.822506 10 C py
93 -12.798845 4 C pz 189 -12.157625 8 C py
159 11.583886 7 C px 130 -11.309045 6 C px
245 -7.921010 11 H s 284 7.927043 13 H s
222 7.729621 10 C s 261 -7.757013 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008204D-01
MO Center= 1.4D+00, -1.8D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.406983 6 C s 158 18.402644 7 C s
51 -16.707266 2 C s 334 14.276601 15 C px
333 -9.381530 15 C s 363 -7.420695 16 C px
305 -7.293487 14 C px 450 6.895836 24 H s
93 -6.487947 4 C pz 227 6.464895 10 C px
Vector 173 Occ=0.000000D+00 E= 7.044465D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.427789 2 C s 226 -33.660045 10 C s
265 -33.659107 12 C s 333 32.456443 15 C s
22 -20.533385 1 Cl s 129 -17.144948 6 C s
158 -17.143133 7 C s 54 13.823183 2 C pz
334 -13.023271 15 C px 53 -12.543970 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131284D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.427945 6 C px 159 -13.435162 7 C px
304 12.294917 14 C s 362 -12.298992 16 C s
90 12.018347 4 C s 187 -12.011263 8 C s
300 9.584616 14 C s 358 -9.585807 16 C s
267 8.838048 12 C py 229 8.353977 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.184702D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.597594 15 C s 47 -17.202290 2 C s
226 -15.288905 10 C s 265 -15.282390 12 C s
129 11.831927 6 C s 158 11.824551 7 C s
86 10.707388 4 C s 183 10.708115 8 C s
189 6.822005 8 C py 334 -6.776232 15 C px
Vector 176 Occ=0.000000D+00 E= 7.207550D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.153760 2 C s 226 -18.814791 10 C s
265 -18.820484 12 C s 333 14.689964 15 C s
22 -11.933312 1 Cl s 268 -11.015082 12 C pz
228 10.657665 10 C py 329 10.055620 15 C s
54 9.647761 2 C pz 53 -8.687962 2 C py
Vector 177 Occ=0.000000D+00 E= 7.274913D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.527780 2 C s 129 -16.593055 6 C s
158 -16.581049 7 C s 90 15.005514 4 C s
187 15.014892 8 C s 222 13.270636 10 C s
261 13.269359 12 C s 226 -11.143062 10 C s
265 -11.154194 12 C s 93 10.877755 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333291D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.721195 14 C s 362 -28.727967 16 C s
90 19.628124 4 C s 187 -19.614866 8 C s
129 17.757844 6 C s 158 -17.763148 7 C s
226 -16.290086 10 C s 265 16.262478 12 C s
92 9.851091 4 C py 189 9.286297 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490339D-01
MO Center= 9.3D-02, 1.6D-02, -2.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.564831 4 C s 183 -15.535639 8 C s
266 4.561138 12 C px 227 -4.503246 10 C px
154 4.124453 7 C s 82 -3.902036 4 C s
125 -3.905001 6 C s 358 -3.901268 16 C s
179 3.871275 8 C s 300 3.874476 14 C s
Vector 180 Occ=0.000000D+00 E= 7.497320D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.938622 2 C s 222 14.033296 10 C s
261 13.997781 12 C s 226 -12.359866 10 C s
265 -12.366997 12 C s 52 11.876059 2 C px
22 11.791092 1 Cl s 125 7.696991 6 C s
154 7.578715 7 C s 51 6.808795 2 C s
Vector 181 Occ=0.000000D+00 E= 7.653424D-01
MO Center= -1.0D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.698444 4 C s 183 -18.685084 8 C s
304 -11.633524 14 C s 362 11.623132 16 C s
222 -7.813641 10 C s 261 7.835320 12 C s
90 -5.620507 4 C s 187 5.630898 8 C s
300 -5.518985 14 C s 358 5.516280 16 C s
Vector 182 Occ=0.000000D+00 E= 7.695269D-01
MO Center= 4.6D-01, -5.2D-02, 8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.884511 2 C s 333 17.297739 15 C s
329 -11.097450 15 C s 86 -9.854680 4 C s
183 -9.877899 8 C s 52 -6.610544 2 C px
226 -6.298308 10 C s 265 -6.314983 12 C s
22 -5.950718 1 Cl s 43 -5.666834 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828561D-01
MO Center= 1.3D-01, 8.5D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.335279 1 Cl s 52 10.564785 2 C px
86 -8.955915 4 C s 183 -8.954385 8 C s
333 -8.558330 15 C s 300 -6.357156 14 C s
358 -6.369246 16 C s 268 5.499652 12 C pz
6 -4.930602 1 Cl s 228 -4.879322 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975792D-01
MO Center= 5.0D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.742810 2 C s 329 12.036685 15 C s
333 -10.595603 15 C s 86 10.121983 4 C s
183 10.122240 8 C s 125 -9.486574 6 C s
154 -9.481831 7 C s 47 6.927311 2 C s
226 -6.945581 10 C s 265 -6.947664 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042653D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.448072 14 C s 358 -11.432349 16 C s
222 -9.972779 10 C s 261 9.977398 12 C s
125 -7.050614 6 C s 154 7.053122 7 C s
86 -5.519039 4 C s 183 5.518458 8 C s
93 4.988519 4 C pz 189 4.974438 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332284D-01
MO Center= 5.7D-01, 2.0D-02, 1.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.580200 4 C s 183 16.579780 8 C s
329 12.729378 15 C s 300 -8.547861 14 C s
358 -8.555050 16 C s 6 6.502715 1 Cl s
51 -6.443051 2 C s 222 -6.029355 10 C s
261 -6.017032 12 C s 125 -5.460365 6 C s
Vector 187 Occ=0.000000D+00 E= 8.507123D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.087169 10 C s 261 -14.108292 12 C s
125 13.080284 6 C s 154 -13.078502 7 C s
304 -4.627723 14 C s 362 4.624769 16 C s
86 4.444592 4 C s 183 -4.455147 8 C s
358 3.472086 16 C s 300 -3.450715 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606507D-01
MO Center= -5.8D-01, 4.9D-02, -8.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.663941 15 C s 300 -8.293992 14 C s
358 -8.291501 16 C s 222 7.625183 10 C s
261 7.572136 12 C s 51 5.155915 2 C s
226 -4.789488 10 C s 265 -4.787934 12 C s
86 4.213738 4 C s 183 4.205966 8 C s
Vector 189 Occ=0.000000D+00 E= 8.737346D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.730599 6 C s 154 -19.735623 7 C s
86 -6.415692 4 C s 183 6.415277 8 C s
222 6.035870 10 C s 261 -6.035560 12 C s
121 -4.905690 6 C s 150 4.907673 7 C s
127 3.336014 6 C py 157 3.298157 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.918987D-01
MO Center= -7.9D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.186456 1 Cl s 52 14.164360 2 C px
129 8.705265 6 C s 158 8.701116 7 C s
51 -8.148888 2 C s 90 -5.792117 4 C s
187 -5.792786 8 C s 86 5.382809 4 C s
183 5.382231 8 C s 6 5.085762 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.108067D-01
MO Center= 1.1D-01, -5.4D-01, 6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.939609 6 C s 154 -12.942783 7 C s
222 8.832344 10 C s 261 -8.802415 12 C s
121 -3.551979 6 C s 150 3.555777 7 C s
88 3.091172 4 C py 186 2.888095 8 C pz
86 2.606255 4 C s 183 -2.576075 8 C s
Vector 192 Occ=0.000000D+00 E= 9.139385D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.315126 15 C s 300 -9.437760 14 C s
358 -9.432473 16 C s 261 4.671904 12 C s
222 4.606657 10 C s 325 -3.567674 15 C s
47 3.416496 2 C s 268 -3.386669 12 C pz
51 -3.272784 2 C s 228 3.152266 10 C py
Vector 193 Occ=0.000000D+00 E= 9.359580D-01
MO Center= 3.3D-01, -1.5D-02, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.427862 4 C s 183 -16.391216 8 C s
222 12.969282 10 C s 261 -12.986224 12 C s
129 5.837690 6 C s 158 -5.834356 7 C s
262 5.076396 12 C px 223 -5.017334 10 C px
226 -4.738015 10 C s 265 4.735564 12 C s
Vector 194 Occ=0.000000D+00 E= 9.401900D-01
MO Center= -4.1D-01, 2.5D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.724044 2 C s 86 -11.089368 4 C s
183 -11.140773 8 C s 6 -8.472480 1 Cl s
329 -6.650564 15 C s 222 6.132842 10 C s
261 6.124867 12 C s 52 -3.704701 2 C px
43 -3.068865 2 C s 5 2.924277 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.491765D-01
MO Center= 7.5D-01, -2.1D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.730255 10 C s 261 6.716886 12 C s
300 -6.087836 14 C s 358 -6.101299 16 C s
86 -5.223958 4 C s 183 -5.232182 8 C s
329 4.898615 15 C s 6 2.430510 1 Cl s
334 -2.340173 15 C px 47 2.308114 2 C s
Vector 196 Occ=0.000000D+00 E= 9.501502D-01
MO Center= 9.0D-01, 1.6D-02, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -11.224594 4 C s 183 -11.224970 8 C s
47 10.470277 2 C s 329 10.301386 15 C s
300 -9.059493 14 C s 358 -9.076888 16 C s
333 -5.223784 15 C s 22 -4.953989 1 Cl s
90 4.221872 4 C s 187 4.216280 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669961D-01
MO Center= 7.5D-01, -2.1D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.475570 10 C s 261 -29.481582 12 C s
300 22.077106 14 C s 358 -22.060808 16 C s
125 7.619736 6 C s 154 -7.626380 7 C s
218 -6.734264 10 C s 257 6.734712 12 C s
226 -5.550333 10 C s 265 5.540288 12 C s
Vector 198 Occ=0.000000D+00 E= 9.880442D-01
MO Center= 1.0D+00, -1.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.403512 2 C s 86 -9.065320 4 C s
183 -9.076914 8 C s 51 -8.133556 2 C s
22 4.964074 1 Cl s 125 4.686155 6 C s
154 4.687146 7 C s 451 -3.145575 24 H s
90 -2.855386 4 C s 187 -2.858805 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003983D+00
MO Center= -3.2D-01, -1.8D-02, 7.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.664167 4 C s 183 15.671628 8 C s
51 12.542960 2 C s 47 -9.437853 2 C s
226 -9.355366 10 C s 265 -9.358992 12 C s
329 8.447843 15 C s 333 7.321300 15 C s
6 -5.141553 1 Cl s 125 -4.963890 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014702D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.703437 10 C s 261 -13.700529 12 C s
125 9.637835 6 C s 154 -9.636412 7 C s
86 -9.107962 4 C s 183 9.095116 8 C s
268 5.158345 12 C pz 228 4.857851 10 C py
300 4.548908 14 C s 358 -4.553644 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044041D+00
MO Center= 7.4D-01, -2.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.176277 14 C s 358 9.168340 16 C s
226 -7.615535 10 C s 265 -7.613887 12 C s
22 6.871681 1 Cl s 125 5.501934 6 C s
154 5.514921 7 C s 47 5.174069 2 C s
129 5.084463 6 C s 158 5.080004 7 C s
Vector 202 Occ=0.000000D+00 E= 1.049774D+00
MO Center= -1.4D-01, -1.3D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.450798 2 C s 51 10.417815 2 C s
6 -7.474492 1 Cl s 226 -7.297489 10 C s
265 -7.295645 12 C s 86 -6.916523 4 C s
183 -6.926842 8 C s 333 5.092738 15 C s
22 -4.677300 1 Cl s 125 -4.182694 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098828D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.920313 4 C s 183 -17.917879 8 C s
125 -11.919427 6 C s 154 11.918781 7 C s
222 11.227316 10 C s 261 -11.226753 12 C s
304 -7.984963 14 C s 362 7.987184 16 C s
185 4.971354 8 C py 89 4.930405 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105695D+00
MO Center= 5.1D-01, 4.6D-02, -3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.006467 10 C s 265 11.017444 12 C s
51 -9.527604 2 C s 86 6.507644 4 C s
183 6.430318 8 C s 261 -6.062276 12 C s
222 -5.996766 10 C s 47 -5.935934 2 C s
52 -5.289686 2 C px 266 -4.501346 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107672D+00
MO Center= 9.6D-01, -3.7D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.491442 2 C s 329 5.128512 15 C s
226 -3.577697 10 C s 265 -3.593340 12 C s
47 -3.280448 2 C s 54 3.081274 2 C pz
451 -3.046688 24 H s 53 -2.716791 2 C py
70 2.670076 3 H s 333 2.486767 15 C s
Vector 206 Occ=0.000000D+00 E= 1.110637D+00
MO Center= 8.7D-01, -5.3D-02, 9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.922957 10 C s 261 -31.915904 12 C s
86 30.046378 4 C s 183 -30.057027 8 C s
125 -18.321873 6 C s 154 18.328654 7 C s
304 -14.222415 14 C s 362 14.222124 16 C s
300 10.869208 14 C s 358 -10.863419 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131958D+00
MO Center= 7.7D-01, -3.3D-01, 4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.618689 14 C s 358 -9.587529 16 C s
222 6.813450 10 C s 261 -6.823712 12 C s
304 -5.549747 14 C s 362 5.546988 16 C s
93 -3.931760 4 C pz 262 -3.912647 12 C px
154 3.870550 7 C s 125 -3.846654 6 C s
Vector 208 Occ=0.000000D+00 E= 1.138160D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.992826 15 C s 300 9.550253 14 C s
358 9.588961 16 C s 125 6.930599 6 C s
154 6.895405 7 C s 22 2.859327 1 Cl s
325 2.631261 15 C s 222 -2.353530 10 C s
121 -2.315275 6 C s 150 -2.305568 7 C s
Vector 209 Occ=0.000000D+00 E= 1.157109D+00
MO Center= 8.0D-01, -4.4D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.178541 6 C s 154 -13.179309 7 C s
86 -9.270933 4 C s 183 9.260999 8 C s
89 -4.558119 4 C pz 185 -4.555697 8 C py
157 3.684867 7 C pz 304 3.577455 14 C s
362 -3.574849 16 C s 127 3.531921 6 C py
Vector 210 Occ=0.000000D+00 E= 1.161077D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.968280 2 C s 226 -8.928204 10 C s
265 -8.921061 12 C s 333 4.368118 15 C s
54 3.304074 2 C pz 266 3.175997 12 C px
227 3.134144 10 C px 53 -2.838716 2 C py
90 2.825876 4 C s 187 2.818803 8 C s
Vector 211 Occ=0.000000D+00 E= 1.175616D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.718143 14 C s 358 8.713388 16 C s
47 7.500230 2 C s 222 -4.019785 10 C s
261 -4.027172 12 C s 329 -3.870433 15 C s
125 -3.253648 6 C s 154 -3.256514 7 C s
226 -3.061647 10 C s 265 -3.063208 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188561D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.984393 10 C px 262 -3.866839 12 C px
155 -3.681982 7 C px 126 3.565628 6 C px
87 -3.102835 4 C px 184 3.102019 8 C px
267 3.110749 12 C py 128 2.972772 6 C pz
229 2.928499 10 C pz 156 2.828834 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192197D+00
MO Center= 9.7D-01, -1.7D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.030869 10 C s 261 -15.040291 12 C s
86 11.805158 4 C s 125 -11.842657 6 C s
154 11.838176 7 C s 183 -11.792745 8 C s
300 11.094336 14 C s 358 -11.093828 16 C s
304 -6.472290 14 C s 362 6.475132 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204234D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.669748 2 C s 226 -12.079172 10 C s
265 -12.087280 12 C s 86 -8.680161 4 C s
183 -8.664003 8 C s 333 6.657277 15 C s
300 5.358418 14 C s 358 5.376644 16 C s
261 5.322969 12 C s 222 5.274280 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218447D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.572846 10 C s 261 -23.565983 12 C s
86 14.760527 4 C s 183 -14.773264 8 C s
300 12.944460 14 C s 358 -12.925077 16 C s
125 -9.095333 6 C s 154 9.097054 7 C s
304 -7.709973 14 C s 362 7.706141 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230742D+00
MO Center= 8.4D-01, 9.9D-02, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.804520 7 C s 125 7.764764 6 C s
158 3.823398 7 C s 129 -3.803233 6 C s
304 -3.762851 14 C s 362 3.775946 16 C s
222 3.556499 10 C s 261 -3.426557 12 C s
90 -3.368302 4 C s 300 -3.360299 14 C s
Vector 217 Occ=0.000000D+00 E= 1.230841D+00
MO Center= 1.7D+00, -7.0D-02, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.010871 2 C s 358 10.632907 16 C s
300 10.572579 14 C s 265 -8.916496 12 C s
226 -8.870455 10 C s 47 -8.749886 2 C s
261 -8.235540 12 C s 222 -8.147415 10 C s
333 8.046400 15 C s 183 5.995302 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231845D+00
MO Center= 6.8D-01, -1.4D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.179637 4 C s 183 15.185539 8 C s
51 11.693729 2 C s 222 -11.184018 10 C s
261 -11.147944 12 C s 300 6.917129 14 C s
358 6.917680 16 C s 333 5.654128 15 C s
226 -5.079426 10 C s 265 -5.074343 12 C s
Vector 219 Occ=0.000000D+00 E= 1.243966D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.622202 15 C s 47 7.041367 2 C s
300 -6.441375 14 C s 358 -6.437442 16 C s
51 -4.848482 2 C s 332 -4.225253 15 C pz
331 3.739292 15 C py 451 -3.439463 24 H s
261 2.881089 12 C s 222 2.817338 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245100D+00
MO Center= 6.4D-01, -3.8D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.399683 6 C s 154 15.408735 7 C s
86 14.782928 4 C s 183 -14.791504 8 C s
304 -6.551157 14 C s 362 6.562884 16 C s
222 6.189780 10 C s 261 -6.176174 12 C s
266 5.234692 12 C px 227 -5.159219 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255925D+00
MO Center= 2.2D-01, -3.2D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.347447 6 C s 154 -15.352181 7 C s
222 -8.713312 10 C s 261 8.715838 12 C s
127 6.226262 6 C py 157 6.089385 7 C pz
86 -6.001911 4 C s 183 5.998530 8 C s
304 3.879617 14 C s 362 -3.882706 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261888D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.195112 10 C s 261 -18.103985 12 C s
154 -8.409600 7 C s 125 8.334220 6 C s
300 8.360360 14 C s 358 -8.257906 16 C s
183 6.205146 8 C s 86 -6.086407 4 C s
224 -5.078547 10 C py 264 -4.983600 12 C pz
Vector 223 Occ=0.000000D+00 E= 1.262563D+00
MO Center= 7.0D-01, -1.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.425682 15 C s 51 7.077110 2 C s
22 -5.779373 1 Cl s 333 5.171272 15 C s
52 -4.225837 2 C px 226 -3.880001 10 C s
54 3.850978 2 C pz 265 -3.722823 12 C s
53 -3.536396 2 C py 6 -3.340292 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279963D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.321761 4 C s 183 9.315557 8 C s
129 -6.716249 6 C s 158 -6.713965 7 C s
333 5.113978 15 C s 125 -4.390012 6 C s
154 -4.380980 7 C s 89 3.755863 4 C pz
185 -3.699392 8 C py 334 -3.564639 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294048D+00
MO Center= 7.4D-01, 3.2D-03, 2.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.473364 14 C s 358 -6.480675 16 C s
125 6.307936 6 C s 154 -6.322457 7 C s
222 4.952464 10 C s 261 -4.944302 12 C s
304 -4.217438 14 C s 362 4.216032 16 C s
86 2.693358 4 C s 183 -2.672713 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300220D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.402249 2 C s 86 -8.173522 4 C s
183 -8.175201 8 C s 50 5.357970 2 C pz
48 4.589799 2 C px 49 -4.524300 2 C py
125 4.496679 6 C s 154 4.477307 7 C s
43 -4.099493 2 C s 185 3.333118 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313513D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.293108 2 C s 226 -10.427153 10 C s
265 -10.424888 12 C s 129 -6.543639 6 C s
158 -6.545066 7 C s 47 6.442099 2 C s
90 5.993985 4 C s 187 5.990609 8 C s
266 4.700828 12 C px 329 4.681114 15 C s
Vector 228 Occ=0.000000D+00 E= 1.319902D+00
MO Center= 1.2D+00, 1.4D-03, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.936175 10 C s 261 -8.917194 12 C s
263 -8.012016 12 C py 225 -7.869407 10 C pz
304 -7.641814 14 C s 362 7.638868 16 C s
86 5.314146 4 C s 183 -5.296243 8 C s
300 -4.950667 14 C s 358 4.931129 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326038D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.035968 14 C s 358 9.023582 16 C s
51 8.390520 2 C s 226 -6.226321 10 C s
265 -6.229866 12 C s 329 -5.101965 15 C s
301 -4.272091 14 C px 359 -4.277206 16 C px
47 -4.091935 2 C s 125 3.897162 6 C s
Vector 230 Occ=0.000000D+00 E= 1.326917D+00
MO Center= 9.4D-01, -1.9D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.993043 14 C s 358 -6.001157 16 C s
86 5.741275 4 C s 183 -5.736581 8 C s
304 -5.369582 14 C s 362 5.375004 16 C s
222 4.939586 10 C s 261 -4.940993 12 C s
184 -3.892454 8 C px 87 3.786880 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344280D+00
MO Center= 6.9D-01, -7.7D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.783725 2 C s 333 14.042127 15 C s
226 -13.851878 10 C s 265 -13.848176 12 C s
329 12.773771 15 C s 47 9.143338 2 C s
22 -8.386245 1 Cl s 52 -6.789522 2 C px
300 -6.479812 14 C s 358 -6.472364 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354464D+00
MO Center= 7.1D-01, 6.0D-02, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.557170 2 C s 226 -11.082323 10 C s
265 -11.080520 12 C s 51 6.985490 2 C s
125 -4.614835 6 C s 154 -4.611101 7 C s
48 4.274069 2 C px 333 3.959047 15 C s
52 3.737056 2 C px 22 3.622896 1 Cl s
Vector 233 Occ=0.000000D+00 E= 1.357823D+00
MO Center= -2.1D-01, -2.1D-02, 1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.551319 4 C s 183 -16.556993 8 C s
300 -8.521122 14 C s 358 8.529018 16 C s
189 5.231415 8 C py 93 5.099416 4 C pz
223 -5.098369 10 C px 262 5.000983 12 C px
49 4.641041 2 C py 125 -4.251490 6 C s
Vector 234 Occ=0.000000D+00 E= 1.360240D+00
MO Center= 2.1D-01, -8.9D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.374301 14 C s 358 -3.372486 16 C s
224 3.122713 10 C py 86 -3.055741 4 C s
183 3.050603 8 C s 262 -2.854021 12 C px
361 2.851959 16 C pz 264 2.785736 12 C pz
302 2.726590 14 C py 223 2.667023 10 C px
Vector 235 Occ=0.000000D+00 E= 1.378488D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 29.110087 2 C s 51 -17.303838 2 C s
129 8.588986 6 C s 158 8.592970 7 C s
43 -8.461599 2 C s 86 -5.288094 4 C s
183 -5.288575 8 C s 90 -4.941938 4 C s
187 -4.937196 8 C s 64 -4.867649 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386120D+00
MO Center= 9.1D-01, -3.0D-03, 4.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.039186 2 C s 300 -11.695644 14 C s
358 -11.682202 16 C s 329 9.800802 15 C s
51 7.444472 2 C s 183 -6.038763 8 C s
86 -5.999937 4 C s 129 -5.936166 6 C s
158 -5.942410 7 C s 48 4.814515 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390078D+00
MO Center= 6.3D-01, -2.5D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -17.888172 12 C s 86 17.796836 4 C s
222 17.878459 10 C s 183 -17.773403 8 C s
304 -13.409437 14 C s 362 13.405293 16 C s
224 -6.687174 10 C py 159 -6.388716 7 C px
264 -6.384074 12 C pz 130 6.343235 6 C px
Vector 238 Occ=0.000000D+00 E= 1.394234D+00
MO Center= 3.7D-01, -3.6D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.701504 15 C s 300 -9.965540 14 C s
358 -9.966530 16 C s 125 -8.783032 6 C s
154 -8.786024 7 C s 86 7.482431 4 C s
183 7.493176 8 C s 226 -6.427893 10 C s
265 -6.428723 12 C s 333 5.987160 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404631D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.038909 4 C s 183 -14.043855 8 C s
304 -11.566966 14 C s 362 11.569298 16 C s
90 -8.296329 4 C s 187 8.296957 8 C s
125 -7.063729 6 C s 154 7.059098 7 C s
300 -6.871229 14 C s 358 6.858615 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418983D+00
MO Center= 8.3D-01, -2.7D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.755393 4 C s 183 5.608406 8 C s
329 5.119976 15 C s 47 -4.926675 2 C s
51 -3.525385 2 C s 129 3.109000 6 C s
158 3.093918 7 C s 332 -3.026245 15 C pz
154 -2.902620 7 C s 125 -2.561018 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419566D+00
MO Center= 7.9D-01, -1.3D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.775521 6 C s 154 -10.681344 7 C s
186 4.871433 8 C pz 88 4.828450 4 C py
183 -4.588490 8 C s 86 4.416530 4 C s
155 -3.223599 7 C px 126 3.178150 6 C px
261 -3.119004 12 C s 222 3.090033 10 C s
Vector 242 Occ=0.000000D+00 E= 1.433661D+00
MO Center= 5.3D-01, -9.3D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.429097 10 C s 261 -10.425327 12 C s
86 -6.539958 4 C s 183 6.549399 8 C s
125 -5.830401 6 C s 154 5.808921 7 C s
300 5.334878 14 C s 358 -5.345481 16 C s
88 -5.288583 4 C py 186 -5.050834 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437220D+00
MO Center= 7.4D-01, -7.3D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.500900 1 Cl s 52 6.135773 2 C px
125 4.765155 6 C s 154 4.780244 7 C s
329 -3.920717 15 C s 226 -3.620893 10 C s
265 -3.610137 12 C s 300 3.268747 14 C s
358 3.255908 16 C s 89 -2.242554 4 C pz
Vector 244 Occ=0.000000D+00 E= 1.440146D+00
MO Center= 5.7D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.908710 2 C s 125 -5.895583 6 C s
154 -5.895867 7 C s 300 4.505249 14 C s
358 4.504540 16 C s 329 -3.275766 15 C s
43 3.113443 2 C s 47 -3.031542 2 C s
89 2.705265 4 C pz 451 2.533545 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451272D+00
MO Center= 7.7D-01, -5.6D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.153278 15 C s 86 11.356821 4 C s
183 11.362745 8 C s 47 -5.812484 2 C s
334 -5.335120 15 C px 222 -5.147553 10 C s
261 -5.164226 12 C s 226 4.969902 10 C s
265 4.971641 12 C s 330 -4.331857 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452054D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.857589 14 C s 358 8.829499 16 C s
125 8.316497 6 C s 154 -8.332836 7 C s
157 4.197800 7 C pz 127 3.951314 6 C py
87 3.468386 4 C px 184 -3.435776 8 C px
222 -3.067770 10 C s 121 -3.041344 6 C s
Vector 247 Occ=0.000000D+00 E= 1.463609D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.599577 12 C px 227 6.512679 10 C px
92 5.767142 4 C py 190 5.686264 8 C pz
365 5.586210 16 C pz 125 5.387750 6 C s
154 -5.394315 7 C s 306 5.232692 14 C py
90 4.428325 4 C s 187 -4.426406 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474455D+00
MO Center= 3.2D-01, -5.2D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.783884 6 C s 154 -9.775443 7 C s
159 -7.550666 7 C px 130 7.450163 6 C px
91 -5.496379 4 C px 188 5.424106 8 C px
228 -4.270618 10 C py 268 -4.177366 12 C pz
380 -3.669313 17 H s 400 3.663921 19 H s
Vector 249 Occ=0.000000D+00 E= 1.479030D+00
MO Center= 8.1D-01, -1.6D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.804918 2 C s 333 9.920308 15 C s
52 -6.899394 2 C px 22 -5.899249 1 Cl s
154 5.606438 7 C s 125 5.570483 6 C s
222 -5.194384 10 C s 261 -5.188933 12 C s
329 -4.749617 15 C s 334 -4.559304 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488729D+00
MO Center= 4.1D-01, -1.7D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.750045 2 C s 333 12.438732 15 C s
226 -11.689987 10 C s 265 -11.690099 12 C s
47 10.841672 2 C s 329 8.926383 15 C s
22 -5.274296 1 Cl s 222 -4.411800 10 C s
261 -4.418256 12 C s 54 4.324834 2 C pz
Vector 251 Occ=0.000000D+00 E= 1.494838D+00
MO Center= 4.0D-01, -4.7D-02, 7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.994191 6 C s 154 -25.958602 7 C s
261 -16.398094 12 C s 222 16.262686 10 C s
300 -14.939003 14 C s 358 14.895733 16 C s
121 -6.395450 6 C s 150 6.363267 7 C s
296 4.929066 14 C s 354 -4.899144 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495439D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 14.543206 8 C s 86 14.470071 4 C s
222 -11.055359 10 C s 47 -10.927473 2 C s
261 -10.742227 12 C s 129 -7.151484 6 C s
158 -7.187240 7 C s 51 6.781798 2 C s
329 -3.774463 15 C s 179 -3.401635 8 C s
Vector 253 Occ=0.000000D+00 E= 1.502219D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.406017 10 C s 261 -16.458192 12 C s
125 9.309199 6 C s 154 -9.289166 7 C s
86 9.063068 4 C s 183 -8.955556 8 C s
304 -8.526579 14 C s 362 8.539136 16 C s
224 -6.292710 10 C py 264 -6.097298 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504774D+00
MO Center= 8.8D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.140181 2 C s 22 -8.169283 1 Cl s
226 -7.934308 10 C s 265 -7.933649 12 C s
333 7.310054 15 C s 90 6.185106 4 C s
187 6.186762 8 C s 129 -5.735186 6 C s
158 -5.728165 7 C s 47 -5.082433 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516686D+00
MO Center= 3.8D-01, -1.3D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.707328 15 C s 300 -9.983955 14 C s
358 -9.992524 16 C s 222 9.383879 10 C s
261 9.423048 12 C s 329 7.738252 15 C s
266 -4.017164 12 C px 52 -3.967405 2 C px
227 -3.978382 10 C px 304 3.674364 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518684D+00
MO Center= 2.8D-01, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.577975 10 C s 261 -9.548904 12 C s
262 5.425756 12 C px 223 -5.276336 10 C px
304 -4.969681 14 C s 362 4.983240 16 C s
86 4.635075 4 C s 183 -4.620287 8 C s
159 -3.752472 7 C px 92 -3.650161 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537122D+00
MO Center= 7.9D-01, 1.6D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.218334 4 C s 183 12.247251 8 C s
300 -8.651319 14 C s 358 -8.663948 16 C s
51 -7.364910 2 C s 47 6.937449 2 C s
329 6.376847 15 C s 22 5.981075 1 Cl s
52 4.601869 2 C px 54 -4.507343 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.551536D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.862663 10 C s 261 -14.798370 12 C s
86 7.136311 4 C s 183 -7.137614 8 C s
304 -6.746121 14 C s 362 6.736545 16 C s
185 3.281861 8 C py 89 3.215489 4 C pz
300 3.172152 14 C s 358 -3.186364 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555235D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.570435 2 C s 226 -11.136489 10 C s
265 -11.132845 12 C s 329 11.062310 15 C s
222 10.973299 10 C s 261 11.022825 12 C s
22 -9.481514 1 Cl s 333 7.151559 15 C s
52 -6.395331 2 C px 268 -6.266307 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560714D+00
MO Center= 6.1D-01, -1.7D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.082466 2 C s 47 8.815189 2 C s
52 6.979912 2 C px 129 -6.360881 6 C s
158 -6.364165 7 C s 226 -6.117049 10 C s
265 -6.113951 12 C s 329 -6.008589 15 C s
90 4.924220 4 C s 187 4.919868 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566135D+00
MO Center= 1.2D+00, -3.3D-03, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.648989 10 C s 261 -16.667661 12 C s
125 14.405069 6 C s 154 -14.403535 7 C s
226 -7.242109 10 C s 265 7.253460 12 C s
90 7.000906 4 C s 187 -7.003979 8 C s
300 6.659332 14 C s 358 -6.656225 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574273D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.934378 2 C s 129 -9.723794 6 C s
158 -9.722368 7 C s 333 9.167934 15 C s
334 -9.005549 15 C px 86 -5.935141 4 C s
183 -5.938158 8 C s 47 5.269422 2 C s
22 -5.105998 1 Cl s 125 -4.597145 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590600D+00
MO Center= 5.7D-01, -1.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -8.546538 4 C s 183 -8.556954 8 C s
22 8.349824 1 Cl s 52 8.204447 2 C px
47 -7.820728 2 C s 333 -6.920265 15 C s
334 6.145281 15 C px 43 4.921953 2 C s
129 4.897298 6 C s 158 4.891542 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597787D+00
MO Center= 1.4D+00, 1.6D-02, 4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.346013 6 C s 154 -8.343013 7 C s
268 -6.994502 12 C pz 228 -6.932397 10 C py
129 -5.083270 6 C s 158 5.079296 7 C s
300 -5.017960 14 C s 358 5.020725 16 C s
304 -4.938496 14 C s 362 4.935005 16 C s
Vector 265 Occ=0.000000D+00 E= 1.609745D+00
MO Center= 2.9D-01, -3.1D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.663166 4 C s 183 -16.647989 8 C s
47 16.338710 2 C s 300 6.452789 14 C s
358 6.457132 16 C s 329 -6.379716 15 C s
88 -4.194861 4 C py 82 3.978358 4 C s
179 3.975938 8 C s 51 -3.784284 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622578D+00
MO Center= 6.3D-01, 5.5D-02, -3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.776702 15 C s 300 -11.005557 14 C s
358 -11.007646 16 C s 125 -7.551083 6 C s
154 -7.572567 7 C s 129 -7.076879 6 C s
158 -7.088962 7 C s 51 6.034147 2 C s
325 -4.090305 15 C s 268 4.026853 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.623904D+00
MO Center= 6.8D-01, -6.6D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.641130 10 C s 261 -12.643334 12 C s
304 -8.940982 14 C s 362 8.944276 16 C s
86 8.402796 4 C s 183 -8.419076 8 C s
125 -3.934960 6 C s 154 3.909102 7 C s
262 3.090473 12 C px 223 -3.038887 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628468D+00
MO Center= -1.1D-01, -2.8D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.332501 8 C py 93 6.974285 4 C pz
304 6.994670 14 C s 362 -6.993628 16 C s
129 6.403672 6 C s 158 -6.387271 7 C s
90 6.030913 4 C s 187 -6.041586 8 C s
226 -6.029138 10 C s 265 6.019577 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638583D+00
MO Center= 7.0D-01, -1.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.967439 4 C s 183 13.965346 8 C s
47 -12.498778 2 C s 333 11.023172 15 C s
226 -6.729485 10 C s 265 -6.735636 12 C s
329 -5.368781 15 C s 51 4.308533 2 C s
43 3.983111 2 C s 48 -3.859527 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655660D+00
MO Center= 2.2D-01, -6.0D-02, 7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.385563 4 C s 183 -15.418558 8 C s
125 -11.262620 6 C s 154 11.261771 7 C s
222 -9.474133 10 C s 261 9.471094 12 C s
189 -6.231522 8 C py 93 -6.056681 4 C pz
264 4.974299 12 C pz 224 4.418462 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660218D+00
MO Center= 1.5D+00, -4.5D-01, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.763017 2 C s 86 -9.537632 4 C s
183 -9.442511 8 C s 22 4.908539 1 Cl s
52 4.802002 2 C px 329 4.427273 15 C s
51 -4.402449 2 C s 158 3.650466 7 C s
129 3.630209 6 C s 333 3.396380 15 C s
Vector 272 Occ=0.000000D+00 E= 1.668948D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.144566 10 C s 261 -28.154449 12 C s
86 22.545281 4 C s 183 -22.549330 8 C s
304 -10.858287 14 C s 362 10.859259 16 C s
224 -6.047479 10 C py 218 -6.004202 10 C s
257 6.006257 12 C s 262 5.884255 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673201D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.660462 15 C s 329 8.978655 15 C s
226 -8.084755 10 C s 265 -8.080563 12 C s
86 7.272682 4 C s 183 7.277512 8 C s
129 4.618423 6 C s 158 4.613633 7 C s
300 -3.973722 14 C s 358 -3.987521 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700697D+00
MO Center= 5.4D-01, 1.3D-02, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.567624 15 C s 47 11.296653 2 C s
358 -11.073684 16 C s 300 -10.933195 14 C s
226 10.748820 10 C s 265 10.801121 12 C s
51 -8.170337 2 C s 125 -7.971952 6 C s
154 -7.946819 7 C s 333 -7.587640 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703624D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.827400 10 C s 261 -27.866229 12 C s
300 14.983482 14 C s 358 -14.876232 16 C s
86 8.144980 4 C s 183 -8.142605 8 C s
268 6.829431 12 C pz 227 -6.031864 10 C px
228 6.048553 10 C py 218 -5.969894 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709307D+00
MO Center= -5.2D-02, -8.9D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.682658 4 C s 183 15.687485 8 C s
329 9.253558 15 C s 22 7.260949 1 Cl s
47 -6.664701 2 C s 52 6.492369 2 C px
333 -5.211685 15 C s 325 -4.055828 15 C s
82 -3.975630 4 C s 222 3.995053 10 C s
Vector 277 Occ=0.000000D+00 E= 1.730396D+00
MO Center= 1.3D+00, -3.3D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.741135 14 C s 362 -10.745715 16 C s
222 -7.412436 10 C s 261 7.427779 12 C s
90 6.017712 4 C s 187 -6.009617 8 C s
125 3.855363 6 C s 154 -3.852931 7 C s
129 3.733569 6 C s 158 -3.744760 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740276D+00
MO Center= 4.6D-01, -7.1D-02, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.377061 6 C s 154 -11.378792 7 C s
222 -10.838295 10 C s 261 10.822541 12 C s
304 7.129534 14 C s 362 -7.129614 16 C s
86 -5.735696 4 C s 183 5.755238 8 C s
263 4.599375 12 C py 225 4.436408 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782173D+00
MO Center= 2.9D-01, -1.7D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.825223 2 C s 329 -13.535450 15 C s
86 -11.042121 4 C s 183 -10.504382 8 C s
358 8.402833 16 C s 300 8.054291 14 C s
261 7.921264 12 C s 222 7.561846 10 C s
330 4.573738 15 C px 50 4.370990 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782700D+00
MO Center= 4.8D-01, -3.3D-02, 5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -26.662197 8 C s 86 26.419195 4 C s
125 -21.566476 6 C s 154 21.512694 7 C s
222 19.059164 10 C s 261 -18.881019 12 C s
300 17.615779 14 C s 358 -17.456538 16 C s
304 -12.381928 14 C s 362 12.357606 16 C s
Vector 281 Occ=0.000000D+00 E= 1.797647D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.642597 4 C s 183 19.583865 8 C s
51 -17.856818 2 C s 47 -14.689775 2 C s
222 -14.465701 10 C s 261 -14.520365 12 C s
129 8.673293 6 C s 158 8.653719 7 C s
329 6.347681 15 C s 226 5.892579 10 C s
Vector 282 Occ=0.000000D+00 E= 1.814911D+00
MO Center= 1.1D+00, -2.0D-01, 2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -7.364938 10 C s 265 -7.241541 12 C s
86 6.815624 4 C s 333 5.813864 15 C s
183 5.770826 8 C s 51 5.658115 2 C s
154 -5.348142 7 C s 125 -5.260808 6 C s
47 -3.044002 2 C s 449 -3.016006 24 H s
Vector 283 Occ=0.000000D+00 E= 1.815637D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -21.272804 8 C s 86 20.911552 4 C s
222 10.830163 10 C s 261 -10.763877 12 C s
304 -7.681295 14 C s 362 7.683761 16 C s
185 5.898218 8 C py 89 5.549323 4 C pz
179 5.334371 8 C s 82 -5.213266 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825119D+00
MO Center= 5.4D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.033197 4 C s 183 -38.002939 8 C s
125 -20.647182 6 C s 154 20.636994 7 C s
222 18.463900 10 C s 261 -18.487205 12 C s
304 -15.638684 14 C s 362 15.634229 16 C s
82 -10.528250 4 C s 179 10.518989 8 C s
Vector 285 Occ=0.000000D+00 E= 1.843943D+00
MO Center= 7.9D-01, -2.1D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.477119 16 C s 300 9.180325 14 C s
183 -6.881408 8 C s 86 -6.641183 4 C s
329 -6.562754 15 C s 154 5.867934 7 C s
125 5.597451 6 C s 354 -4.059133 16 C s
296 -4.014604 14 C s 314 -3.740126 14 C dxx
Vector 286 Occ=0.000000D+00 E= 1.844382D+00
MO Center= 6.8D-01, -1.0D-02, 5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.325309 10 C s 261 -34.380464 12 C s
218 -11.859235 10 C s 257 11.883893 12 C s
264 -9.368155 12 C pz 224 -9.056724 10 C py
241 -7.971863 10 C dzz 278 7.791459 12 C dyy
280 7.741867 12 C dzz 300 7.593936 14 C s
Vector 287 Occ=0.000000D+00 E= 1.854605D+00
MO Center= -8.6D-02, 1.4D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.213780 10 C s 261 22.164916 12 C s
47 15.166734 2 C s 86 -13.469827 4 C s
183 -13.496353 8 C s 300 -9.867655 14 C s
358 -9.876662 16 C s 6 9.071852 1 Cl s
218 -7.838702 10 C s 257 -7.825890 12 C s
Vector 288 Occ=0.000000D+00 E= 1.900929D+00
MO Center= 9.7D-01, -9.7D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.961593 15 C s 47 14.121004 2 C s
300 -14.067121 14 C s 358 -13.918820 16 C s
183 -10.028585 8 C s 86 -9.977111 4 C s
51 -9.300855 2 C s 154 6.350516 7 C s
125 6.169376 6 C s 6 5.437475 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904365D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.439048 10 C s 261 -21.466067 12 C s
125 15.730691 6 C s 358 -15.737495 16 C s
154 -15.657979 7 C s 300 15.629768 14 C s
296 -5.758850 14 C s 354 5.781319 16 C s
257 5.379374 12 C s 121 -5.339174 6 C s
Vector 290 Occ=0.000000D+00 E= 1.933104D+00
MO Center= 2.5D-01, 9.4D-02, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.997038 15 C s 300 -18.220956 14 C s
358 -18.227639 16 C s 51 11.711099 2 C s
47 10.921027 2 C s 226 -8.949612 10 C s
265 -8.947904 12 C s 325 -8.847645 15 C s
6 -8.029551 1 Cl s 222 6.411843 10 C s
Vector 291 Occ=0.000000D+00 E= 1.959838D+00
MO Center= 8.4D-01, -3.9D-02, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.695092 10 C s 261 -34.705238 12 C s
86 12.792446 4 C s 183 -12.793800 8 C s
304 -11.545464 14 C s 362 11.544180 16 C s
218 -8.954541 10 C s 257 8.957828 12 C s
224 -7.498726 10 C py 264 -7.176616 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986274D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 28.864606 4 C s 183 28.881380 8 C s
47 -15.062989 2 C s 6 11.368604 1 Cl s
329 10.847617 15 C s 82 -10.303856 4 C s
179 -10.308775 8 C s 185 -6.728733 8 C py
200 -6.637741 8 C dyy 105 -6.508015 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003948D+00
MO Center= 4.2D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.295267 10 C s 261 -21.299692 12 C s
125 17.538335 6 C s 154 -17.541686 7 C s
300 10.062827 14 C s 358 -10.056312 16 C s
86 -9.606167 4 C s 183 9.620084 8 C s
224 -5.722957 10 C py 264 -5.598749 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017264D+00
MO Center= -8.9D-02, -5.5D-02, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.652513 4 C s 183 35.648399 8 C s
47 -13.490613 2 C s 82 -12.381326 4 C s
179 -12.380639 8 C s 222 -11.383798 10 C s
261 -11.365351 12 C s 185 -9.928917 8 C py
89 9.326823 4 C pz 125 -9.083588 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041810D+00
MO Center= 5.6D-02, -6.9D-02, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.859493 4 C s 183 -16.903741 8 C s
222 16.942285 10 C s 261 -16.926557 12 C s
125 -8.012219 6 C s 154 8.022824 7 C s
304 -7.743399 14 C s 362 7.744748 16 C s
185 6.362051 8 C py 89 6.003172 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087019D+00
MO Center= 4.8D-01, -9.2D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.123801 10 C s 261 19.158886 12 C s
226 -10.223161 10 C s 265 -10.228356 12 C s
218 -8.934095 10 C s 257 -8.941488 12 C s
51 7.327847 2 C s 22 6.383135 1 Cl s
280 -6.071982 12 C dzz 6 -5.988679 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126252D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.004305 4 C s 183 -44.983919 8 C s
125 -35.308063 6 C s 154 35.302913 7 C s
222 27.661787 10 C s 261 -27.659636 12 C s
304 -19.620705 14 C s 362 19.624610 16 C s
185 12.250722 8 C py 89 11.983159 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187004D+00
MO Center= 3.0D-01, -7.4D-02, 9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.643734 6 C s 154 -9.641280 7 C s
300 8.963978 14 C s 358 -8.959713 16 C s
107 5.290583 5 H s 204 -5.290931 9 H s
261 -4.231603 12 C s 200 4.205116 8 C dyy
222 4.225802 10 C s 105 -3.860716 4 C dzz
Vector 299 Occ=0.000000D+00 E= 2.416598D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.071961 4 C s 183 -10.071437 8 C s
222 6.688561 10 C s 261 -6.689004 12 C s
125 -3.636661 6 C s 154 3.637406 7 C s
185 3.503500 8 C py 304 -3.410195 14 C s
362 3.410892 16 C s 89 3.360327 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452691D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.797712 2 C s 51 -3.712477 2 C s
86 -2.682849 4 C s 183 -2.680541 8 C s
70 -2.636149 3 H s 22 2.606838 1 Cl s
54 -2.376981 2 C pz 43 -2.302094 2 C s
53 2.127543 2 C py 48 1.798536 2 C px
Vector 301 Occ=0.000000D+00 E= 2.509049D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.155291 2 C s 125 -4.042887 6 C s
154 -4.045021 7 C s 86 3.524626 4 C s
183 3.530813 8 C s 129 -2.459505 6 C s
158 -2.457435 7 C s 47 2.328466 2 C s
52 2.035168 2 C px 30 1.799131 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537943D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.466896 10 C s 261 -12.466057 12 C s
86 10.921669 4 C s 183 -10.921754 8 C s
125 5.838780 6 C s 154 -5.839352 7 C s
90 3.737984 4 C s 187 -3.737502 8 C s
129 3.504782 6 C s 158 -3.506619 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589645D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.713295 1 Cl s 52 7.704594 2 C px
129 4.702419 6 C s 158 4.702270 7 C s
51 -4.509825 2 C s 90 -2.933839 4 C s
187 -2.934055 8 C s 226 -2.657345 10 C s
265 -2.657410 12 C s 93 -2.205873 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667328D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.137535 4 C s 183 -8.138417 8 C s
185 3.608675 8 C py 89 3.501290 4 C pz
82 -2.891608 4 C s 179 2.891544 8 C s
304 -2.702765 14 C s 362 2.703112 16 C s
125 -2.012896 6 C s 154 2.014035 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736700D+00
MO Center= -1.5D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.528648 2 C s 51 5.592448 2 C s
333 5.416396 15 C s 86 -5.095756 4 C s
183 -5.096055 8 C s 226 -4.866457 10 C s
265 -4.866914 12 C s 22 -4.135844 1 Cl s
43 -3.370086 2 C s 50 2.956433 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.813975D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.692850 1 Cl s 48 3.819670 2 C px
47 3.747236 2 C s 86 -2.187749 4 C s
183 -2.187787 8 C s 61 -1.809457 2 C dxx
43 -1.756548 2 C s 333 -1.643613 15 C s
16 1.537018 1 Cl px 50 1.476203 2 C pz
Vector 307 Occ=0.000000D+00 E= 2.829370D+00
MO Center= -7.2D-02, -1.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.104159 2 C s 86 -5.729985 4 C s
183 -5.733198 8 C s 329 4.270028 15 C s
6 -3.703426 1 Cl s 125 3.493014 6 C s
154 3.496111 7 C s 300 -3.148278 14 C s
358 -3.148294 16 C s 129 -2.533159 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867651D+00
MO Center= 1.4D-01, 6.0D-02, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.560476 10 C s 261 -9.564833 12 C s
300 4.675866 14 C s 358 -4.678532 16 C s
304 -3.650372 14 C s 362 3.650286 16 C s
86 3.247579 4 C s 183 -3.246404 8 C s
125 1.857575 6 C s 154 -1.855135 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872828D+00
MO Center= 3.0D-01, -3.0D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.856314 15 C s 129 -3.519904 6 C s
158 -3.518243 7 C s 86 3.388304 4 C s
183 3.390629 8 C s 222 -3.010615 10 C s
261 -3.002290 12 C s 22 -2.600071 1 Cl s
52 -2.261823 2 C px 51 2.176539 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896797D+00
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.882043 2 C s 329 -5.473778 15 C s
333 5.127143 15 C s 226 -4.156132 10 C s
265 -4.156676 12 C s 6 -2.648328 1 Cl s
22 -2.488296 1 Cl s 68 2.394457 3 H s
449 2.160890 24 H s 50 1.762002 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916750D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.982314 14 C s 358 -2.982526 16 C s
86 -2.630183 4 C s 183 2.632023 8 C s
381 -1.936876 17 H s 401 1.936373 19 H s
185 -1.600669 8 C py 89 -1.546661 4 C pz
125 1.492105 6 C s 154 -1.493489 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931628D+00
MO Center= 6.3D-01, -3.8D-01, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.859025 4 C s 183 8.866670 8 C s
47 -5.131727 2 C s 329 4.007768 15 C s
125 -2.750922 6 C s 154 -2.756473 7 C s
222 -2.614376 10 C s 261 -2.606178 12 C s
333 -2.194116 15 C s 82 -2.064287 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975505D+00
MO Center= 8.7D-01, 2.8D-02, 1.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.000841 14 C s 358 -3.986428 16 C s
304 -2.669035 14 C s 362 2.664603 16 C s
267 -2.467683 12 C py 229 -2.385189 10 C pz
90 -2.354137 4 C s 187 2.356904 8 C s
222 -2.259392 10 C s 261 2.245916 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978026D+00
MO Center= 5.3D-01, -2.0D-02, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.852036 2 C s 333 2.759543 15 C s
48 2.447285 2 C px 222 2.245755 10 C s
261 2.252221 12 C s 68 -2.042145 3 H s
439 1.725543 23 H s 6 1.530529 1 Cl s
449 1.436691 24 H s 226 -1.389161 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007893D+00
MO Center= 9.1D-01, 3.6D-02, -8.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.717763 14 C s 358 7.720010 16 C s
222 -5.804563 10 C s 261 -5.812551 12 C s
86 5.647129 4 C s 183 5.651208 8 C s
51 3.611988 2 C s 329 -3.350390 15 C s
129 -2.785710 6 C s 158 -2.786355 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044065D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -5.412751 8 C s 47 5.374474 2 C s
86 -5.394545 4 C s 333 -5.291435 15 C s
329 -3.865778 15 C s 222 3.351658 10 C s
261 3.353785 12 C s 449 -2.924157 24 H s
419 2.863632 21 H s 459 2.867119 25 H s
Vector 317 Occ=0.000000D+00 E= 3.060035D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.395288 4 C s 183 -8.396337 8 C s
125 -7.042783 6 C s 154 7.042431 7 C s
304 -4.916291 14 C s 362 4.917942 16 C s
222 -2.820373 10 C s 261 2.820307 12 C s
89 2.428714 4 C pz 185 2.375771 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083712D+00
MO Center= 6.6D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.140438 4 C s 183 8.132436 8 C s
51 7.336671 2 C s 329 6.184395 15 C s
222 -5.483710 10 C s 261 -5.480535 12 C s
226 -4.367302 10 C s 265 -4.370284 12 C s
330 -4.034091 15 C px 333 3.839583 15 C s
Vector 319 Occ=0.000000D+00 E= 3.100973D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.671637 14 C s 358 7.671639 16 C s
329 -6.886028 15 C s 222 -5.068764 10 C s
261 -5.072161 12 C s 86 4.187675 4 C s
183 4.182557 8 C s 301 -2.099492 14 C px
359 -2.060462 16 C px 129 -1.777135 6 C s
Vector 320 Occ=0.000000D+00 E= 3.131134D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.229362 14 C s 358 -4.179851 16 C s
126 -3.550556 6 C px 155 3.532598 7 C px
379 2.595858 17 H s 399 -2.571407 19 H s
183 2.435239 8 C s 86 -2.344802 4 C s
225 1.968871 10 C pz 263 1.882192 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132035D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.940280 2 C s 86 -4.925834 4 C s
183 -4.884933 8 C s 329 3.741667 15 C s
22 -3.249519 1 Cl s 158 -2.935315 7 C s
129 -2.910147 6 C s 358 -2.745212 16 C s
90 2.730556 4 C s 187 2.705978 8 C s
Vector 322 Occ=0.000000D+00 E= 3.154365D+00
MO Center= 5.6D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162016 4 C s 183 -5.159064 8 C s
125 -4.668804 6 C s 154 4.670089 7 C s
222 4.222993 10 C s 261 -4.219691 12 C s
243 -2.676271 11 H s 282 2.677122 13 H s
389 2.633080 18 H s 409 -2.633839 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178766D+00
MO Center= 1.1D+00, -4.4D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.548159 2 C s 329 8.399453 15 C s
333 5.932129 15 C s 22 -5.043758 1 Cl s
222 -4.202321 10 C s 261 -4.200253 12 C s
129 -4.022417 6 C s 158 -4.020067 7 C s
226 -3.731576 10 C s 265 -3.734541 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194186D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.562758 6 C s 154 -4.570972 7 C s
300 4.504507 14 C s 358 -4.518368 16 C s
302 4.455140 14 C py 361 4.380100 16 C pz
429 3.924879 22 H s 469 -3.922848 26 H s
86 -3.627307 4 C s 183 3.637681 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218282D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.672328 2 C s 226 -3.300057 10 C s
265 -3.299334 12 C s 86 -3.103456 4 C s
183 -3.101185 8 C s 22 -3.070327 1 Cl s
68 2.752018 3 H s 47 2.636932 2 C s
90 2.578627 4 C s 187 2.577748 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235507D+00
MO Center= 2.3D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.512982 6 C s 154 -6.505145 7 C s
86 -3.527859 4 C s 183 3.519632 8 C s
222 -2.336519 10 C s 261 2.337937 12 C s
300 2.345092 14 C s 358 -2.338762 16 C s
157 2.258909 7 C pz 127 2.149969 6 C py
Vector 327 Occ=0.000000D+00 E= 3.260884D+00
MO Center= 6.7D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.840053 14 C s 358 5.838645 16 C s
125 4.909292 6 C s 154 4.908356 7 C s
22 4.215871 1 Cl s 86 -3.799518 4 C s
183 -3.795957 8 C s 107 -3.114228 5 H s
204 -3.112274 9 H s 89 -2.870434 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.301885D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.449144 4 C s 183 2.460796 8 C s
300 -2.244479 14 C s 358 -2.245039 16 C s
51 2.129967 2 C s 107 2.098899 5 H s
204 2.103409 9 H s 47 2.015750 2 C s
82 -1.876824 4 C s 179 -1.880771 8 C s
Vector 329 Occ=0.000000D+00 E= 3.306879D+00
MO Center= 5.2D-01, -2.6D-02, 5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.478789 4 C s 183 7.456241 8 C s
222 -6.291839 10 C s 261 -6.294795 12 C s
51 5.955522 2 C s 300 4.696480 14 C s
358 4.700736 16 C s 47 -4.330093 2 C s
226 -4.298982 10 C s 265 -4.298551 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318467D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.445476 4 C s 183 -9.457360 8 C s
125 -8.963957 6 C s 154 8.964586 7 C s
185 4.336177 8 C py 89 4.166615 4 C pz
155 3.489993 7 C px 126 -3.409966 6 C px
300 -2.908444 14 C s 358 2.901382 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341391D+00
MO Center= -9.6D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.358219 10 C s 261 -8.357490 12 C s
86 7.559166 4 C s 183 -7.555313 8 C s
264 -4.989279 12 C pz 224 -4.729964 10 C py
389 4.642011 18 H s 409 -4.640184 20 H s
304 -4.577185 14 C s 362 4.579228 16 C s
Vector 332 Occ=0.000000D+00 E= 3.364157D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.897851 10 C s 265 5.899734 12 C s
51 -5.029118 2 C s 333 -4.391449 15 C s
47 -4.024605 2 C s 222 3.950103 10 C s
261 3.945201 12 C s 329 -2.509728 15 C s
300 -2.239396 14 C s 358 -2.241864 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382423D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.062279 15 C s 47 5.638140 2 C s
300 -5.086993 14 C s 358 -5.088659 16 C s
86 -2.756915 4 C s 125 2.762351 6 C s
154 2.754863 7 C s 183 -2.751067 8 C s
222 2.331041 10 C s 261 2.332806 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393244D+00
MO Center= 9.6D-01, -4.2D-02, 8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.727969 10 C s 261 -4.737052 12 C s
264 -4.543550 12 C pz 224 -4.268281 10 C py
243 3.741565 11 H s 282 -3.741641 13 H s
304 -3.078309 14 C s 362 3.076954 16 C s
86 2.553631 4 C s 218 -2.558995 10 C s
Vector 335 Occ=0.000000D+00 E= 3.398131D+00
MO Center= 5.0D-01, -3.0D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.741826 15 C s 439 2.419568 23 H s
47 2.362960 2 C s 154 2.199895 7 C s
125 2.186166 6 C s 330 -2.100092 15 C px
243 -1.833973 11 H s 282 -1.827340 13 H s
389 1.804050 18 H s 409 1.808627 20 H s
Vector 336 Occ=0.000000D+00 E= 3.414257D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.341201 4 C s 183 -16.344078 8 C s
222 12.496591 10 C s 261 -12.495306 12 C s
125 -10.004418 6 C s 154 10.004880 7 C s
304 -7.225896 14 C s 362 7.228654 16 C s
185 6.394256 8 C py 89 6.219076 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.442988D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.728954 15 C s 449 -2.633269 24 H s
330 -1.961097 15 C px 68 -1.928458 3 H s
300 -1.911040 14 C s 358 -1.906398 16 C s
261 1.611894 12 C s 222 1.602481 10 C s
334 1.316156 15 C px 305 -1.239565 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448818D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.438366 15 C s 300 -4.374745 14 C s
358 -4.392720 16 C s 47 3.123168 2 C s
451 -2.300501 24 H s 51 -2.280869 2 C s
303 -1.999553 14 C pz 334 -1.951673 15 C px
360 1.951555 16 C py 222 1.913754 10 C s
Vector 339 Occ=0.000000D+00 E= 3.453539D+00
MO Center= 5.4D-01, -1.5D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.046867 4 C s 183 -3.038141 8 C s
185 2.782492 8 C py 300 2.608432 14 C s
358 -2.579221 16 C s 89 2.528059 4 C pz
261 -2.516168 12 C s 222 2.496480 10 C s
107 2.435914 5 H s 204 -2.436926 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469451D+00
MO Center= -7.8D-03, -3.0D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.739412 2 C s 47 4.331699 2 C s
226 -4.290580 10 C s 265 -4.288662 12 C s
333 2.615463 15 C s 222 -2.422914 10 C s
261 -2.422991 12 C s 87 1.808343 4 C px
184 1.788978 8 C px 262 1.763040 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472701D+00
MO Center= 1.1D+00, -1.2D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.657325 10 C s 261 -9.659087 12 C s
86 6.220220 4 C s 183 -6.217384 8 C s
300 4.729807 14 C s 358 -4.724968 16 C s
224 -3.579525 10 C py 264 -3.596423 12 C pz
125 -3.123909 6 C s 154 3.122976 7 C s
Vector 342 Occ=0.000000D+00 E= 3.494054D+00
MO Center= 3.4D-01, -1.5D-03, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.446273 2 C s 226 -4.747375 10 C s
265 -4.746889 12 C s 47 -4.197318 2 C s
333 3.754351 15 C s 329 3.072931 15 C s
129 -3.035749 6 C s 158 -3.034514 7 C s
90 2.753533 4 C s 187 2.753267 8 C s
Vector 343 Occ=0.000000D+00 E= 3.519112D+00
MO Center= 9.8D-01, -2.3D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.651325 4 C s 183 -19.641987 8 C s
222 13.106263 10 C s 261 -13.108060 12 C s
125 -11.858384 6 C s 154 11.853601 7 C s
304 -8.985639 14 C s 362 8.989538 16 C s
300 -6.462189 14 C s 358 6.446590 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536425D+00
MO Center= -1.6D-01, 7.5D-03, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.083532 4 C s 183 -6.061508 8 C s
125 -5.736993 6 C s 154 5.727984 7 C s
222 3.181659 10 C s 261 -3.188867 12 C s
88 2.561503 4 C py 127 -2.511761 6 C py
186 2.477114 8 C pz 93 2.330145 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.538950D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.747996 8 C s 86 5.674554 4 C s
300 -4.455207 14 C s 358 -4.464296 16 C s
51 -3.353373 2 C s 226 3.320146 10 C s
265 3.308437 12 C s 185 -3.206790 8 C py
52 -3.179761 2 C px 266 -3.106853 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554080D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.272118 15 C s 86 4.334993 4 C s
183 4.321008 8 C s 300 -3.773630 14 C s
358 -3.773530 16 C s 47 -3.544938 2 C s
125 -3.265965 6 C s 154 -3.259013 7 C s
51 2.173046 2 C s 185 -1.855439 8 C py
Vector 347 Occ=0.000000D+00 E= 3.579057D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.473971 4 C s 183 6.503711 8 C s
329 4.966828 15 C s 300 -2.930850 14 C s
358 -2.927051 16 C s 47 -2.637422 2 C s
82 -2.267710 4 C s 179 -2.274381 8 C s
379 2.049429 17 H s 399 2.049066 19 H s
Vector 348 Occ=0.000000D+00 E= 3.592580D+00
MO Center= 1.0D+00, 1.2D-01, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.298839 4 C s 183 -14.298784 8 C s
222 11.023449 10 C s 261 -11.022808 12 C s
304 -5.898837 14 C s 362 5.901176 16 C s
125 -5.606540 6 C s 154 5.610816 7 C s
129 4.260548 6 C s 158 -4.256126 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599844D+00
MO Center= 1.4D+00, -1.7D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.297187 4 C s 183 -10.281663 8 C s
222 8.646784 10 C s 261 -8.632126 12 C s
304 -5.346099 14 C s 362 5.343049 16 C s
185 4.135809 8 C py 89 3.947478 4 C pz
125 -3.111268 6 C s 154 3.098628 7 C s
Vector 350 Occ=0.000000D+00 E= 3.603942D+00
MO Center= -3.9D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.671724 2 C s 226 -5.061826 10 C s
265 -5.075539 12 C s 129 -4.791030 6 C s
158 -4.778921 7 C s 333 3.084233 15 C s
186 2.326682 8 C pz 183 2.268476 8 C s
90 2.213701 4 C s 187 2.215668 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621314D+00
MO Center= -1.8D-01, 6.0D-02, -7.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.164538 10 C s 261 -3.157681 12 C s
125 -2.717144 6 C s 154 2.711297 7 C s
93 -2.242475 4 C pz 184 2.180353 8 C px
88 -2.141528 4 C py 186 -2.148444 8 C pz
87 -2.122699 4 C px 189 -2.130358 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645358D+00
MO Center= 8.2D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.364949 12 C s 222 5.264785 10 C s
300 4.327817 14 C s 358 -4.214158 16 C s
125 2.386264 6 C s 154 -2.291843 7 C s
429 -2.049381 22 H s 469 2.044742 26 H s
183 -1.744469 8 C s 156 1.613062 7 C py
Vector 353 Occ=0.000000D+00 E= 3.645569D+00
MO Center= 3.5D-01, -7.4D-02, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.437473 4 C s 47 7.316909 2 C s
183 -7.348197 8 C s 51 -6.670056 2 C s
329 -5.873248 15 C s 358 2.951029 16 C s
300 2.775106 14 C s 330 2.627669 15 C px
222 -2.526172 10 C s 154 2.363105 7 C s
Vector 354 Occ=0.000000D+00 E= 3.655619D+00
MO Center= 3.7D-01, -3.3D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.581449 4 C s 183 -14.639545 8 C s
125 -10.488360 6 C s 154 10.494804 7 C s
185 5.820771 8 C py 89 5.665543 4 C pz
129 5.243654 6 C s 158 -5.235159 7 C s
82 -3.578522 4 C s 179 3.595308 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665264D+00
MO Center= 3.8D-01, -4.5D-02, 6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.069022 4 C s 183 8.995291 8 C s
222 -6.774878 10 C s 261 -6.785068 12 C s
300 5.719358 14 C s 358 5.716245 16 C s
329 -4.458430 15 C s 185 -3.600471 8 C py
82 -3.520836 4 C s 179 -3.502058 8 C s
Vector 356 Occ=0.000000D+00 E= 3.666765D+00
MO Center= 7.9D-01, 2.5D-02, 6.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.152473 2 C s 86 -6.811362 4 C s
183 -6.780784 8 C s 222 6.138473 10 C s
261 6.143307 12 C s 129 3.161269 6 C s
158 3.170359 7 C s 51 -3.107531 2 C s
48 2.738731 2 C px 88 -2.631067 4 C py
Vector 357 Occ=0.000000D+00 E= 3.679556D+00
MO Center= 1.7D-01, -3.3D-02, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.798370 4 C s 183 -6.774944 8 C s
49 2.207204 2 C py 88 2.023873 4 C py
50 1.930622 2 C pz 186 1.904785 8 C pz
222 -1.526021 10 C s 261 1.527543 12 C s
156 1.445690 7 C py 128 1.413099 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692629D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.766939 10 C s 261 -7.750114 12 C s
304 -3.534343 14 C s 362 3.536682 16 C s
300 3.152752 14 C s 358 -3.157525 16 C s
125 -2.877610 6 C s 154 2.888215 7 C s
183 -2.612552 8 C s 86 2.551538 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697374D+00
MO Center= 1.3D+00, -2.8D-01, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.847256 10 C s 261 -8.436120 12 C s
86 -6.817360 4 C s 358 -5.143937 16 C s
264 -4.663300 12 C pz 300 4.623187 14 C s
224 -4.528196 10 C py 125 4.348357 6 C s
183 3.924952 8 C s 154 -3.820566 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697483D+00
MO Center= 6.1D-01, -2.7D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.750064 8 C s 86 11.485583 4 C s
47 -9.532632 2 C s 329 -6.921489 15 C s
185 -4.442354 8 C py 51 -4.088703 2 C s
265 3.981357 12 C s 226 3.902360 10 C s
179 -3.592117 8 C s 89 3.556693 4 C pz
Vector 361 Occ=0.000000D+00 E= 3.708630D+00
MO Center= 4.3D-01, 6.6D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.381555 2 C s 86 7.163751 4 C s
183 7.175150 8 C s 222 -5.435282 10 C s
261 -5.457386 12 C s 329 4.792153 15 C s
333 4.066091 15 C s 82 -3.037557 4 C s
179 -3.042038 8 C s 330 -2.889018 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724885D+00
MO Center= 1.3D+00, -7.1D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.011517 10 C s 261 3.010956 12 C s
330 2.695908 15 C px 218 -2.396683 10 C s
257 -2.396289 12 C s 47 -2.284967 2 C s
243 2.197383 11 H s 282 2.196781 13 H s
359 -2.168793 16 C px 301 -2.130272 14 C px
Vector 363 Occ=0.000000D+00 E= 3.738821D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.084319 4 C s 183 -6.107108 8 C s
125 4.999854 6 C s 154 -4.990241 7 C s
222 4.307564 10 C s 261 -4.297857 12 C s
223 -3.701957 10 C px 262 3.707995 12 C px
419 1.939768 21 H s 459 -1.937050 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753816D+00
MO Center= 1.2D+00, -2.4D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.575611 4 C s 183 14.572027 8 C s
222 -8.382290 10 C s 261 -8.385560 12 C s
125 -6.244589 6 C s 154 -6.254435 7 C s
329 6.216980 15 C s 47 -5.904845 2 C s
185 -5.800242 8 C py 89 5.598772 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774568D+00
MO Center= 3.8D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.358423 4 C s 183 -18.349401 8 C s
222 15.607088 10 C s 261 -15.612004 12 C s
125 -9.209021 6 C s 154 9.207536 7 C s
304 -9.237216 14 C s 362 9.237177 16 C s
185 6.248864 8 C py 89 5.858534 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782515D+00
MO Center= 7.5D-01, 3.9D-02, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.422096 2 C s 129 -2.690723 6 C s
158 -2.681018 7 C s 47 2.159718 2 C s
183 2.157491 8 C s 86 2.115718 4 C s
268 -2.109967 12 C pz 65 -2.066160 2 C dyz
228 2.030182 10 C py 22 -1.785658 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.797363D+00
MO Center= 4.1D-01, -8.8D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.423633 2 C s 86 4.298834 4 C s
183 4.301949 8 C s 329 3.920617 15 C s
222 -3.577579 10 C s 261 -3.576122 12 C s
300 -2.740564 14 C s 358 -2.738601 16 C s
52 -2.265999 2 C px 89 2.258436 4 C pz
Vector 368 Occ=0.000000D+00 E= 3.812294D+00
MO Center= 9.1D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.397913 6 C s 154 6.402110 7 C s
86 5.957548 4 C s 183 -5.953492 8 C s
155 3.364638 7 C px 126 -3.299777 6 C px
304 -2.558194 14 C s 362 2.557204 16 C s
222 2.294278 10 C s 261 -2.298577 12 C s
Vector 369 Occ=0.000000D+00 E= 3.826821D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.310031 4 C s 183 5.320738 8 C s
329 -4.257430 15 C s 300 2.737648 14 C s
358 2.737004 16 C s 52 2.684242 2 C px
22 2.423237 1 Cl s 218 -2.016123 10 C s
257 -2.016685 12 C s 330 1.797080 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855685D+00
MO Center= 9.0D-02, -2.4D-02, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.843143 2 C s 226 -4.100838 10 C s
265 -4.101196 12 C s 333 3.319406 15 C s
51 2.971584 2 C s 50 2.361494 2 C pz
86 -2.262638 4 C s 183 -2.251586 8 C s
49 -2.071434 2 C py 185 1.860358 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867276D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.753736 4 C s 183 -3.757482 8 C s
222 3.138422 10 C s 261 -3.140796 12 C s
304 -2.053064 14 C s 362 2.053966 16 C s
121 1.665188 6 C s 150 -1.667102 7 C s
82 -1.615466 4 C s 125 -1.613089 6 C s
Vector 372 Occ=0.000000D+00 E= 3.876296D+00
MO Center= 5.9D-01, -2.1D-02, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.850441 4 C s 183 -4.855993 8 C s
300 -2.672902 14 C s 358 2.670835 16 C s
125 -2.592002 6 C s 154 2.592090 7 C s
222 -2.475206 10 C s 261 2.476297 12 C s
304 -2.404757 14 C s 362 2.405494 16 C s
Vector 373 Occ=0.000000D+00 E= 3.885914D+00
MO Center= 5.2D-01, -2.0D-02, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.162909 6 C s 154 -3.157542 7 C s
155 -2.450918 7 C px 126 2.427518 6 C px
261 2.414347 12 C s 222 -2.384069 10 C s
183 -2.010992 8 C s 399 1.987891 19 H s
88 1.974836 4 C py 379 -1.982669 17 H s
Vector 374 Occ=0.000000D+00 E= 3.890582D+00
MO Center= 2.1D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.487854 4 C s 183 10.479387 8 C s
47 -6.690843 2 C s 226 5.460193 10 C s
265 5.465783 12 C s 333 -5.043353 15 C s
222 -4.491342 10 C s 261 -4.487033 12 C s
22 4.206467 1 Cl s 329 -3.933772 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894633D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.219349 2 C s 300 5.675047 14 C s
358 5.680025 16 C s 222 -4.574868 10 C s
261 -4.556736 12 C s 329 -3.521293 15 C s
218 1.998367 10 C s 257 1.995472 12 C s
43 -1.977780 2 C s 48 1.916002 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905764D+00
MO Center= 4.6D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.517185 4 C s 183 -11.514076 8 C s
125 -7.852155 6 C s 154 7.863774 7 C s
222 6.708604 10 C s 261 -6.738537 12 C s
185 4.815088 8 C py 89 4.597562 4 C pz
129 4.144254 6 C s 158 -4.137840 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911149D+00
MO Center= -8.4D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.367926 2 C s 226 -7.180906 10 C s
265 -7.169233 12 C s 333 5.163781 15 C s
22 -3.088715 1 Cl s 54 3.062700 2 C pz
53 -2.722060 2 C py 90 2.308532 4 C s
187 2.296103 8 C s 43 2.233912 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934391D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.112534 6 C s 154 -10.116530 7 C s
86 -6.982215 4 C s 183 6.994598 8 C s
304 5.188412 14 C s 362 -5.188457 16 C s
185 -3.387512 8 C py 89 -3.253231 4 C pz
222 -2.856770 10 C s 261 2.861236 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954265D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.137054 2 C s 183 -2.539044 8 C s
86 -2.514512 4 C s 51 2.501088 2 C s
333 2.409007 15 C s 43 -2.120840 2 C s
50 2.025117 2 C pz 226 -1.860916 10 C s
265 -1.864491 12 C s 49 -1.784070 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962368D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.980745 10 C s 261 -10.973979 12 C s
125 5.758602 6 C s 154 -5.769089 7 C s
300 3.762046 14 C s 358 -3.763884 16 C s
86 -3.175770 4 C s 183 3.163998 8 C s
224 -3.037590 10 C py 264 -3.015739 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974707D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.804255 2 C s 125 -4.810710 6 C s
154 -4.812006 7 C s 329 3.531383 15 C s
300 -2.757393 14 C s 358 -2.753595 16 C s
68 -2.554146 3 H s 183 2.335579 8 C s
86 2.306476 4 C s 185 -2.277474 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986154D+00
MO Center= 6.6D-01, -4.2D-02, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.905649 4 C s 183 -5.925243 8 C s
125 -5.774946 6 C s 154 5.768992 7 C s
222 3.789851 10 C s 261 -3.779731 12 C s
129 2.707852 6 C s 158 -2.700732 7 C s
300 2.291168 14 C s 358 -2.295006 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993491D+00
MO Center= 5.1D-01, -1.7D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.920319 4 C s 183 -15.965425 8 C s
222 12.388878 10 C s 261 -12.379480 12 C s
125 -8.773900 6 C s 154 8.776211 7 C s
129 5.079197 6 C s 158 -5.069977 7 C s
82 -4.822146 4 C s 179 4.836698 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007607D+00
MO Center= 7.9D-01, -1.4D-02, 4.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.494743 4 C s 183 13.444377 8 C s
47 -8.337681 2 C s 51 6.185716 2 C s
329 5.669057 15 C s 82 -4.364143 4 C s
179 -4.349355 8 C s 185 -3.540367 8 C py
89 3.362893 4 C pz 261 -3.270146 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024617D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.819444 4 C s 183 -14.815282 8 C s
222 8.078274 10 C s 261 -8.062060 12 C s
125 -6.750567 6 C s 154 6.743378 7 C s
185 5.660011 8 C py 89 5.340952 4 C pz
129 5.011660 6 C s 158 -5.004182 7 C s
Vector 386 Occ=0.000000D+00 E= 4.027889D+00
MO Center= 1.2D+00, -5.7D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.319315 2 C s 261 -3.056824 12 C s
222 -3.026075 10 C s 158 -2.247324 7 C s
47 -2.219044 2 C s 129 -2.218736 6 C s
439 -1.809352 23 H s 90 1.740768 4 C s
187 1.724290 8 C s 86 1.699259 4 C s
Vector 387 Occ=0.000000D+00 E= 4.045442D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -13.178742 8 C s 86 13.079555 4 C s
185 6.414202 8 C py 89 5.973338 4 C pz
179 5.320522 8 C s 82 -5.289026 4 C s
125 -4.723409 6 C s 154 4.726376 7 C s
358 4.652907 16 C s 300 -4.627091 14 C s
Vector 388 Occ=0.000000D+00 E= 4.045716D+00
MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.785892 4 C s 183 7.561203 8 C s
222 -3.249646 10 C s 261 -3.190255 12 C s
52 -2.773847 2 C px 47 -2.743901 2 C s
22 -2.642620 1 Cl s 82 -2.652703 4 C s
68 2.600857 3 H s 179 -2.562316 8 C s
Vector 389 Occ=0.000000D+00 E= 4.059017D+00
MO Center= 8.6D-01, -3.4D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.289399 4 C s 183 12.321238 8 C s
82 -5.058152 4 C s 179 -5.069297 8 C s
185 -4.484393 8 C py 22 -4.360904 1 Cl s
89 4.214430 4 C pz 333 4.185449 15 C s
52 -4.143504 2 C px 47 -3.805568 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072353D+00
MO Center= 9.0D-01, -1.8D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.303540 4 C s 183 9.309616 8 C s
333 3.781154 15 C s 47 -3.338548 2 C s
185 -3.320011 8 C py 89 3.143423 4 C pz
125 -3.053915 6 C s 154 -3.054707 7 C s
300 -2.997237 14 C s 358 -2.997365 16 C s
Vector 391 Occ=0.000000D+00 E= 4.093148D+00
MO Center= 1.3D+00, -4.6D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.111865 4 C s 183 -12.146499 8 C s
222 7.989917 10 C s 261 -7.971584 12 C s
185 4.594117 8 C py 129 4.406508 6 C s
158 -4.411591 7 C s 89 4.197327 4 C pz
88 3.597893 4 C py 82 -3.518820 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100644D+00
MO Center= 1.1D+00, -3.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.800395 15 C s 51 3.833146 2 C s
22 -3.402495 1 Cl s 86 -3.211329 4 C s
183 -3.127063 8 C s 52 -3.071593 2 C px
439 2.948404 23 H s 265 -2.769319 12 C s
226 -2.743813 10 C s 330 -2.479101 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125716D+00
MO Center= 3.6D-01, -3.4D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.664453 4 C s 183 -13.633933 8 C s
125 -7.187452 6 C s 154 7.185855 7 C s
222 7.184002 10 C s 261 -7.185952 12 C s
304 -7.109638 14 C s 362 7.111270 16 C s
89 5.086703 4 C pz 185 5.056223 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129506D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.225854 4 C s 183 9.261845 8 C s
47 -6.663477 2 C s 329 4.085588 15 C s
82 -3.020481 4 C s 179 -3.031545 8 C s
333 2.810543 15 C s 185 -2.729821 8 C py
300 -2.664407 14 C s 358 -2.667291 16 C s
Vector 395 Occ=0.000000D+00 E= 4.138680D+00
MO Center= 5.0D-01, -3.9D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.917989 4 C s 183 -5.916500 8 C s
222 4.604248 10 C s 261 -4.598439 12 C s
304 -4.027213 14 C s 362 4.029047 16 C s
130 -2.766497 6 C px 159 2.756229 7 C px
300 -2.426464 14 C s 358 2.425161 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151098D+00
MO Center= 7.3D-01, 3.7D-02, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.404798 2 C s 86 -5.626670 4 C s
183 -5.601984 8 C s 329 -4.642787 15 C s
300 3.707141 14 C s 358 3.699355 16 C s
88 -1.532236 4 C py 82 1.473583 4 C s
179 1.464917 8 C s 332 1.425170 15 C pz
Vector 397 Occ=0.000000D+00 E= 4.163170D+00
MO Center= 1.3D+00, -1.2D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.212160 5 H s 204 2.212202 9 H s
86 2.124489 4 C s 183 2.122828 8 C s
82 -1.624792 4 C s 179 -1.625111 8 C s
329 -1.532311 15 C s 200 -1.476046 8 C dyy
105 -1.400473 4 C dzz 51 1.314261 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167818D+00
MO Center= 5.4D-01, 1.3D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.947796 10 C s 261 -5.957131 12 C s
304 -2.588862 14 C s 362 2.584792 16 C s
300 2.100156 14 C s 358 -2.089494 16 C s
266 1.644502 12 C px 227 -1.597228 10 C px
361 -1.591939 16 C pz 365 -1.595644 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173509D+00
MO Center= 1.6D+00, -3.3D-01, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.056601 10 C s 261 -4.056792 12 C s
86 3.986105 4 C s 183 -3.988491 8 C s
129 2.564872 6 C s 158 -2.563491 7 C s
185 2.505280 8 C py 264 -2.502964 12 C pz
89 2.455547 4 C pz 226 -2.384514 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184532D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.688535 10 C s 261 -13.689913 12 C s
304 -6.320836 14 C s 362 6.321469 16 C s
86 6.142748 4 C s 183 -6.137891 8 C s
264 -4.851042 12 C pz 224 -4.823431 10 C py
218 -3.478924 10 C s 257 3.477027 12 C s
Vector 401 Occ=0.000000D+00 E= 4.197917D+00
MO Center= 8.7D-01, -7.1D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.568207 4 C s 183 -8.557279 8 C s
125 -6.419636 6 C s 154 6.416678 7 C s
185 3.911408 8 C py 89 3.871549 4 C pz
82 -3.487861 4 C s 179 3.482520 8 C s
300 -3.139305 14 C s 358 3.148736 16 C s
Vector 402 Occ=0.000000D+00 E= 4.200168D+00
MO Center= 3.4D-01, -4.7D-01, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.559013 2 C s 226 -5.324258 10 C s
265 -5.320190 12 C s 47 4.438375 2 C s
183 -4.103581 8 C s 86 -4.043954 4 C s
329 3.960822 15 C s 52 3.182553 2 C px
48 2.748458 2 C px 88 -2.709870 4 C py
Vector 403 Occ=0.000000D+00 E= 4.203287D+00
MO Center= 5.8D-01, -5.7D-02, 9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -2.650208 10 C s 265 -2.649021 12 C s
22 2.602046 1 Cl s 125 2.442204 6 C s
154 2.434676 7 C s 261 -2.424414 12 C s
222 -2.410664 10 C s 52 2.280647 2 C px
300 2.288443 14 C s 358 2.276346 16 C s
Vector 404 Occ=0.000000D+00 E= 4.230626D+00
MO Center= 1.2D-01, -1.9D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.361643 10 C s 265 4.362799 12 C s
51 -3.589706 2 C s 333 -3.053991 15 C s
329 2.417585 15 C s 107 1.942839 5 H s
204 1.938044 9 H s 218 -1.727423 10 C s
257 -1.728660 12 C s 300 -1.678034 14 C s
Vector 405 Occ=0.000000D+00 E= 4.233826D+00
MO Center= 1.2D+00, -2.6D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.411881 4 C s 183 -11.388761 8 C s
125 -7.614284 6 C s 154 7.629625 7 C s
185 5.433624 8 C py 261 -5.385370 12 C s
222 5.356711 10 C s 304 -5.325231 14 C s
362 5.321015 16 C s 89 5.160598 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.238266D+00
MO Center= 5.4D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.218185 2 C s 183 -6.546983 8 C s
86 -6.501240 4 C s 222 4.779867 10 C s
261 4.764533 12 C s 88 -2.650652 4 C py
186 2.485965 8 C pz 329 2.233747 15 C s
179 1.920981 8 C s 82 1.905555 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277698D+00
MO Center= 8.7D-01, 3.2D-01, -3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.684887 14 C s 358 4.579807 16 C s
86 -3.423812 4 C s 47 -3.216691 2 C s
183 -3.161894 8 C s 82 2.612578 4 C s
301 -2.602785 14 C px 359 -2.610845 16 C px
107 -2.588994 5 H s 204 -2.531422 9 H s
Vector 408 Occ=0.000000D+00 E= 4.278410D+00
MO Center= 7.9D-01, -6.7D-01, 8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.545326 8 C s 86 9.379645 4 C s
222 -6.716273 10 C s 261 6.717846 12 C s
154 5.914050 7 C s 125 -5.849161 6 C s
358 4.101207 16 C s 300 -4.022171 14 C s
179 3.815091 8 C s 82 -3.721561 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281195D+00
MO Center= 5.4D-01, 4.6D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.595746 2 C s 125 -4.334268 6 C s
154 -4.298281 7 C s 86 3.954428 4 C s
183 3.902431 8 C s 51 3.228477 2 C s
89 2.413681 4 C pz 185 -2.281796 8 C py
222 -2.072342 10 C s 43 -2.035005 2 C s
Vector 410 Occ=0.000000D+00 E= 4.289742D+00
MO Center= 9.6D-01, -5.7D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -15.001826 15 C s 86 13.740459 4 C s
183 13.720235 8 C s 222 -10.460171 10 C s
261 -10.433340 12 C s 47 -10.352357 2 C s
300 9.848373 14 C s 358 9.859053 16 C s
330 5.007491 15 C px 325 4.955723 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292945D+00
MO Center= -8.7D-02, -1.4D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.609998 4 C s 183 -9.568251 8 C s
358 5.950536 16 C s 300 -5.920891 14 C s
222 -5.416307 10 C s 261 5.381823 12 C s
88 4.046547 4 C py 186 3.613025 8 C pz
82 -3.551212 4 C s 179 3.538100 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316069D+00
MO Center= 5.8D-01, -2.1D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.946012 6 C s 154 -5.943693 7 C s
300 -4.593049 14 C s 358 4.590233 16 C s
155 -2.896586 7 C px 126 2.799464 6 C px
222 -2.165963 10 C s 261 2.170426 12 C s
121 -2.049431 6 C s 150 2.050439 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325018D+00
MO Center= 5.9D-01, -8.0D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.736661 2 C s 329 4.019366 15 C s
300 -2.329971 14 C s 358 -2.331624 16 C s
224 -2.087797 10 C py 264 2.073921 12 C pz
88 -2.004215 4 C py 87 1.910456 4 C px
186 1.876134 8 C pz 243 1.848529 11 H s
Vector 414 Occ=0.000000D+00 E= 4.326068D+00
MO Center= 1.8D-01, 1.2D-02, 1.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.671971 6 C s 154 -8.674218 7 C s
222 5.282324 10 C s 261 -5.278109 12 C s
86 -3.495759 4 C s 183 3.490411 8 C s
225 -3.328270 10 C pz 263 -3.344197 12 C py
89 -2.956199 4 C pz 155 -2.799419 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355558D+00
MO Center= -2.7D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.806078 6 C s 154 -8.809546 7 C s
300 -4.003385 14 C s 358 3.998329 16 C s
127 2.453969 6 C py 157 2.260337 7 C pz
87 1.777073 4 C px 184 -1.764212 8 C px
225 1.747993 10 C pz 296 1.756196 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380341D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.076284 4 C s 183 -13.027308 8 C s
300 -6.958247 14 C s 358 6.955379 16 C s
125 -6.643681 6 C s 154 6.639002 7 C s
304 -5.245385 14 C s 362 5.250367 16 C s
82 -4.281273 4 C s 179 4.268717 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388076D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 13.049182 8 C s 86 12.983307 4 C s
222 -12.412086 10 C s 261 -12.408538 12 C s
329 6.364334 15 C s 218 5.027510 10 C s
257 5.033682 12 C s 333 5.009137 15 C s
264 -4.118539 12 C pz 224 4.065139 10 C py
Vector 418 Occ=0.000000D+00 E= 4.393178D+00
MO Center= 7.0D-01, -3.4D-01, 4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.617732 10 C s 261 7.611686 12 C s
47 -6.430520 2 C s 264 3.443580 12 C pz
224 -3.338052 10 C py 218 -3.181053 10 C s
257 -3.179643 12 C s 51 -2.923941 2 C s
48 -2.333082 2 C px 300 -2.296521 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432016D+00
MO Center= 2.4D-01, 5.7D-02, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.867737 4 C s 183 15.865539 8 C s
47 -10.423697 2 C s 329 7.730478 15 C s
222 -7.224547 10 C s 261 -7.209549 12 C s
125 -4.680688 6 C s 154 -4.678584 7 C s
300 -4.205314 14 C s 358 -4.205583 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439603D+00
MO Center= 1.0D+00, 4.1D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.280601 10 C s 261 -10.267890 12 C s
125 6.568790 6 C s 154 -6.571752 7 C s
86 -4.988724 4 C s 183 5.000360 8 C s
264 -4.144994 12 C pz 223 4.075044 10 C px
262 -3.938119 12 C px 224 -3.889631 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458297D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.737407 15 C s 300 13.484258 14 C s
358 13.493399 16 C s 222 -6.597245 10 C s
261 -6.513374 12 C s 47 -3.886277 2 C s
330 3.670763 15 C px 360 -3.292264 16 C py
301 -3.119073 14 C px 51 -3.013597 2 C s
Vector 422 Occ=0.000000D+00 E= 4.462702D+00
MO Center= 8.7D-01, -4.7D-01, 5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.188601 4 C s 183 -14.133665 8 C s
261 -9.357781 12 C s 222 9.248009 10 C s
125 -8.334483 6 C s 154 8.320890 7 C s
304 -5.963880 14 C s 362 5.932050 16 C s
185 4.119868 8 C py 82 -4.013465 4 C s
Vector 423 Occ=0.000000D+00 E= 4.499564D+00
MO Center= 1.0D-01, 9.2D-02, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.154938 10 C s 261 -17.144343 12 C s
86 10.685106 4 C s 183 -10.692628 8 C s
125 10.077432 6 C s 154 -10.073159 7 C s
304 -5.950622 14 C s 362 5.954230 16 C s
262 5.364119 12 C px 223 -5.120598 10 C px
Vector 424 Occ=0.000000D+00 E= 4.518012D+00
MO Center= 6.4D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.120144 6 C s 154 -11.104729 7 C s
300 5.924305 14 C s 358 -5.875508 16 C s
86 -5.253911 4 C s 183 5.273500 8 C s
127 3.392732 6 C py 304 3.372393 14 C s
362 -3.387241 16 C s 157 3.262541 7 C pz
Vector 425 Occ=0.000000D+00 E= 4.527753D+00
MO Center= 2.5D-01, 9.6D-02, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.152877 2 C s 125 -5.325733 6 C s
154 -5.325209 7 C s 48 3.995021 2 C px
300 -3.422304 14 C s 358 -3.429213 16 C s
129 -3.281178 6 C s 158 -3.281300 7 C s
43 -2.561716 2 C s 51 2.534387 2 C s
Vector 426 Occ=0.000000D+00 E= 4.537160D+00
MO Center= 4.2D-01, -8.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.980117 2 C s 222 6.734533 10 C s
261 6.724524 12 C s 300 -6.646368 14 C s
358 -6.668370 16 C s 86 -5.270533 4 C s
183 -5.243365 8 C s 329 5.195475 15 C s
333 4.851789 15 C s 129 -3.736296 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567879D+00
MO Center= 5.0D-01, 4.1D-01, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.773390 10 C s 261 -7.782555 12 C s
300 -5.604776 14 C s 358 5.614199 16 C s
125 5.436553 6 C s 154 -5.434867 7 C s
262 4.729097 12 C px 223 -4.645351 10 C px
185 -3.278708 8 C py 89 -3.049344 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.609927D+00
MO Center= 4.1D-01, -1.4D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.650858 6 C s 154 -7.645827 7 C s
107 3.709878 5 H s 204 -3.712586 9 H s
86 -3.662207 4 C s 183 3.657491 8 C s
104 -2.449937 4 C dyz 127 2.435737 6 C py
157 2.420852 7 C pz 304 2.219360 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634921D+00
MO Center= 4.3D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.524109 4 C s 183 6.531055 8 C s
51 6.185249 2 C s 6 -5.846941 1 Cl s
300 4.580905 14 C s 358 4.580792 16 C s
222 -4.016816 10 C s 261 -4.015793 12 C s
329 -3.423067 15 C s 82 -3.347176 4 C s
Vector 430 Occ=0.000000D+00 E= 4.703161D+00
MO Center= 6.8D-01, -2.3D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.405437 10 C s 261 -9.407634 12 C s
125 -8.282664 6 C s 154 8.284284 7 C s
86 5.817446 4 C s 183 -5.804305 8 C s
300 -5.114680 14 C s 358 5.115927 16 C s
264 -4.547944 12 C pz 224 -4.429208 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713551D+00
MO Center= -9.6D-02, -1.4D-02, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.240936 1 Cl s 51 -8.087517 2 C s
47 6.147648 2 C s 329 -3.784645 15 C s
129 3.754517 6 C s 158 3.750942 7 C s
22 -3.704798 1 Cl s 333 3.503516 15 C s
5 3.459602 1 Cl s 32 -3.309560 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754796D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.193904 5 H s 204 -5.194378 9 H s
104 -3.729216 4 C dyz 200 3.154780 8 C dyy
201 3.062682 8 C dyz 105 -2.767960 4 C dzz
300 2.652517 14 C s 358 -2.655253 16 C s
125 2.184995 6 C s 154 -2.183439 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756669D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.497010 1 Cl s 86 5.392103 4 C s
183 5.397282 8 C s 226 4.835212 10 C s
265 4.834779 12 C s 51 -4.650992 2 C s
300 4.561851 14 C s 358 4.558433 16 C s
5 4.391681 1 Cl s 22 -3.914902 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850082D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.163493 4 C s 183 9.161757 8 C s
222 -4.321559 10 C s 261 -4.324780 12 C s
82 -3.571420 4 C s 179 -3.571486 8 C s
185 -3.411558 8 C py 89 3.261082 4 C pz
129 -2.428818 6 C s 158 -2.428868 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945415D+00
MO Center= 9.4D-01, -3.1D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.071769 10 C s 261 -5.077054 12 C s
129 4.162680 6 C s 158 -4.168208 7 C s
90 4.045707 4 C s 187 -4.042286 8 C s
125 -3.967586 6 C s 154 3.971068 7 C s
226 -3.357623 10 C s 265 3.360645 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960324D+00
MO Center= -1.3D-01, 9.7D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.053029 6 C s 158 4.046754 7 C s
226 -2.922796 10 C s 265 -2.918205 12 C s
333 2.429261 15 C s 125 -2.361968 6 C s
154 -2.354545 7 C s 51 -2.320302 2 C s
90 -2.209037 4 C s 187 -2.214538 8 C s
Vector 437 Occ=0.000000D+00 E= 5.035981D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.402793 10 C s 261 5.402883 12 C s
51 4.406797 2 C s 218 -3.045092 10 C s
257 -3.045025 12 C s 226 -2.603155 10 C s
265 -2.602863 12 C s 52 2.533206 2 C px
280 -2.121748 12 C dzz 47 -2.105819 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071954D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.967190 6 C s 154 -2.966596 7 C s
222 2.667388 10 C s 261 -2.665837 12 C s
227 -2.068800 10 C px 266 2.065480 12 C px
121 -1.365366 6 C s 150 1.365443 7 C s
86 1.335471 4 C s 183 -1.338022 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128725D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.699122 4 C s 183 5.697583 8 C s
47 -4.016962 2 C s 51 3.225988 2 C s
300 -2.831801 14 C s 358 -2.831912 16 C s
333 2.442929 15 C s 226 -2.291488 10 C s
265 -2.291132 12 C s 82 -2.034166 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143308D+00
MO Center= 1.5D+00, -7.1D-01, 8.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.725109 15 C s 300 4.640673 14 C s
358 4.639259 16 C s 47 -4.000894 2 C s
325 2.214476 15 C s 333 2.001965 15 C s
222 -1.944970 10 C s 261 -1.941326 12 C s
296 -1.673558 14 C s 354 -1.672765 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168931D+00
MO Center= -2.2D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.820061 4 C s 183 7.820605 8 C s
47 -5.028836 2 C s 222 -4.833981 10 C s
261 -4.835163 12 C s 82 -2.611917 4 C s
179 -2.611871 8 C s 218 1.983636 10 C s
257 1.984181 12 C s 200 -1.700844 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.213985D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.749576 15 C s 222 4.689330 10 C s
261 4.689111 12 C s 300 -4.336230 14 C s
358 -4.340128 16 C s 226 -2.943928 10 C s
265 -2.943394 12 C s 51 2.722812 2 C s
218 -1.928571 10 C s 257 -1.928429 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231108D+00
MO Center= 9.0D-01, 1.6D-02, 1.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.716653 10 C s 261 -7.721538 12 C s
125 5.723006 6 C s 154 -5.721478 7 C s
218 -2.522366 10 C s 257 2.524200 12 C s
300 2.301717 14 C s 358 -2.290781 16 C s
275 2.058841 12 C dxx 236 -2.033192 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237864D+00
MO Center= 2.2D+00, -4.0D-02, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.224201 6 C s 154 -3.225149 7 C s
86 -2.352588 4 C s 183 2.349752 8 C s
300 2.293116 14 C s 358 -2.291731 16 C s
264 1.429513 12 C pz 224 1.316955 10 C py
296 -1.184250 14 C s 354 1.183812 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267238D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.259612 15 C s 300 -4.430320 14 C s
358 -4.428978 16 C s 330 -2.232751 15 C px
325 -1.839442 15 C s 439 1.617533 23 H s
334 1.532776 15 C px 301 1.422684 14 C px
359 1.395021 16 C px 449 -1.347290 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301826D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.886538 6 C s 154 4.887546 7 C s
86 4.461200 4 C s 183 -4.462590 8 C s
155 2.698202 7 C px 126 -2.665929 6 C px
300 -2.393770 14 C s 358 2.405459 16 C s
379 1.911834 17 H s 399 -1.912273 19 H s
Vector 447 Occ=0.000000D+00 E= 5.406980D+00
MO Center= -5.2D-02, 1.0D-03, -3.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.958666 4 C s 183 -9.959048 8 C s
125 -7.091092 6 C s 154 7.091250 7 C s
222 6.871285 10 C s 261 -6.871208 12 C s
304 -4.762567 14 C s 362 4.762832 16 C s
82 -4.412095 4 C s 179 4.412066 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914075D+00
MO Center= 8.8D-01, -1.6D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.783113 4 C s 183 6.782112 8 C s
47 -6.148587 2 C s 300 -3.569747 14 C s
358 -3.566966 16 C s 125 -3.092917 6 C s
154 -3.087142 7 C s 296 -2.741832 14 C s
354 -2.740754 16 C s 329 -2.262355 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917268D+00
MO Center= -5.3D-01, 5.3D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.654613 2 C s 51 -5.744040 2 C s
43 4.788065 2 C s 66 -3.062907 2 C dzz
64 -3.046131 2 C dyy 61 -3.030460 2 C dxx
58 -2.925408 2 C dyy 60 -2.927389 2 C dzz
55 -2.901420 2 C dxx 300 -2.895586 14 C s
Vector 450 Occ=0.000000D+00 E= 8.918677D+00
MO Center= 8.5D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.141011 6 C s 154 -7.141408 7 C s
300 6.370835 14 C s 358 -6.368926 16 C s
222 3.622598 10 C s 261 -3.623470 12 C s
296 2.572828 14 C s 354 -2.574004 16 C s
121 2.054478 6 C s 150 -2.054674 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936675D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881667 15 C s 300 -4.980270 14 C s
358 -4.984587 16 C s 325 4.093259 15 C s
51 -3.307995 2 C s 343 -3.170279 15 C dxx
346 -2.822944 15 C dyy 348 -2.831506 15 C dzz
337 -2.694932 15 C dxx 340 -2.667119 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956687D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.824485 10 C s 261 -7.817061 12 C s
300 -4.469499 14 C s 358 4.461107 16 C s
125 4.353693 6 C s 154 -4.346638 7 C s
183 -3.219806 8 C s 86 3.203633 4 C s
296 -2.658987 14 C s 354 2.655007 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958778D+00
MO Center= 3.2D-01, -9.5D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.157539 4 C s 183 9.148853 8 C s
222 -4.632882 10 C s 261 -4.650035 12 C s
125 -3.688696 6 C s 154 -3.698307 7 C s
51 -3.570802 2 C s 300 3.394215 14 C s
358 3.400146 16 C s 200 -2.351218 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005383D+00
MO Center= 5.3D-01, 1.1D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.982790 10 C s 261 -10.986241 12 C s
300 4.204563 14 C s 358 -4.201548 16 C s
86 -3.626187 4 C s 183 3.632481 8 C s
241 -2.513992 10 C dzz 278 2.485080 12 C dyy
280 2.429783 12 C dzz 239 -2.402265 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014466D+00
MO Center= -9.6D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.076734 6 C s 154 5.074832 7 C s
86 3.901843 4 C s 183 3.898225 8 C s
329 -3.917500 15 C s 121 3.157216 6 C s
150 3.154654 7 C s 51 -3.066671 2 C s
222 -2.974647 10 C s 261 -2.959922 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046272D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.063532 4 C s 183 -15.067143 8 C s
222 9.106955 10 C s 261 -9.109201 12 C s
125 -8.064718 6 C s 154 8.066128 7 C s
304 -6.544388 14 C s 362 6.545089 16 C s
105 -3.123910 4 C dzz 200 3.138607 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100757D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.716116 10 C s 261 6.715314 12 C s
226 -5.098321 10 C s 265 -5.098371 12 C s
86 4.453295 4 C s 183 4.448140 8 C s
329 3.457405 15 C s 333 3.471217 15 C s
280 -2.323102 12 C dzz 239 -2.289454 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446646D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284754 1 Cl s 51 -4.943134 2 C s
5 4.725018 1 Cl s 3 -3.144963 1 Cl s
26 -2.690810 1 Cl dxx 29 -2.687604 1 Cl dyy
31 -2.687108 1 Cl dzz 226 2.508429 10 C s
265 2.508434 12 C s 35 -2.333842 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623130D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.193858 4 C s 183 -4.193586 8 C s
11 2.607971 1 Cl py 8 2.590710 1 Cl py
12 2.286910 1 Cl pz 9 2.271774 1 Cl pz
222 2.110637 10 C s 261 -2.110859 12 C s
14 -1.879200 1 Cl py 185 1.786120 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642205D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.899850 2 C s 9 -2.540672 1 Cl pz
12 -2.553336 1 Cl pz 8 2.254403 1 Cl py
11 2.265613 1 Cl py 15 1.864297 1 Cl pz
14 -1.654673 1 Cl py 43 -1.528118 2 C s
226 -1.169886 10 C s 265 -1.169911 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784838D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.769391 2 C s 7 -3.562452 1 Cl px
10 -3.535070 1 Cl px 13 2.879276 1 Cl px
51 -2.770782 2 C s 22 2.740759 1 Cl s
16 -2.359902 1 Cl px 86 -2.344679 4 C s
183 -2.344628 8 C s 6 -2.023169 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556417D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.742844 14 C s 358 5.743438 16 C s
329 4.305397 15 C s 226 -3.525272 10 C s
265 -3.525437 12 C s 47 3.419387 2 C s
129 3.357990 6 C s 158 3.358450 7 C s
296 3.279315 14 C s 354 3.279761 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582938D+01
MO Center= 1.7D+00, -5.7D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.204821 15 C s 300 -4.355319 14 C s
358 -4.358156 16 C s 321 -3.606065 15 C s
333 -3.459714 15 C s 325 3.401990 15 C s
343 -2.983085 15 C dxx 346 -2.902599 15 C dyy
348 -2.891180 15 C dzz 125 -2.331617 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592223D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.676777 14 C s 358 -7.674237 16 C s
125 3.409488 6 C s 154 -3.405601 7 C s
222 -3.012261 10 C s 261 3.008501 12 C s
296 2.777149 14 C s 354 -2.777027 16 C s
292 -2.729404 14 C s 350 2.729026 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603123D+01
MO Center= -7.4D-01, -2.5D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.929149 6 C s 154 5.927539 7 C s
51 5.872950 2 C s 47 -5.090927 2 C s
86 -3.671264 4 C s 183 -3.671271 8 C s
22 -3.035975 1 Cl s 43 -2.947591 2 C s
121 2.714986 6 C s 150 2.713561 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612857D+01
MO Center= 2.6D-01, -4.5D-01, 5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.538022 6 C s 154 -5.546596 7 C s
222 -5.179812 10 C s 261 5.174459 12 C s
300 -4.967442 14 C s 358 4.967287 16 C s
121 2.765450 6 C s 150 -2.768843 7 C s
86 2.548423 4 C s 183 -2.546931 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625436D+01
MO Center= -4.7D-01, 6.0D-02, -8.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.813561 2 C s 47 8.460399 2 C s
125 5.413163 6 C s 154 5.414528 7 C s
43 4.236744 2 C s 86 -3.533310 4 C s
183 -3.537244 8 C s 39 -3.356766 2 C s
22 2.927383 1 Cl s 226 2.937665 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643711D+01
MO Center= 4.8D-01, 2.3D-02, -7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.050660 6 C s 154 -6.051894 7 C s
222 6.051938 10 C s 261 -6.062710 12 C s
86 -3.793043 4 C s 183 3.783829 8 C s
218 3.041984 10 C s 257 -3.047306 12 C s
214 -2.594508 10 C s 253 2.598974 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652049D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.625729 10 C s 261 6.618503 12 C s
226 -4.049625 10 C s 265 -4.048325 12 C s
218 3.562402 10 C s 257 3.558083 12 C s
329 3.391765 15 C s 214 -2.842722 10 C s
253 -2.839132 12 C s 333 2.593052 15 C s
Vector 470 Occ=0.000000D+00 E= 3.661857D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.528256 4 C s 183 -5.529443 8 C s
47 5.093589 2 C s 51 3.038098 2 C s
82 -2.986734 4 C s 179 -2.984843 8 C s
78 2.487227 4 C s 175 2.486358 8 C s
222 2.285708 10 C s 261 2.289714 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684369D+01
MO Center= 3.0D-02, 1.6D-01, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.234150 4 C s 179 -4.235847 8 C s
222 3.267957 10 C s 261 -3.267109 12 C s
86 2.854948 4 C s 183 -2.858213 8 C s
189 -2.861228 8 C py 78 -2.787696 4 C s
93 -2.785797 4 C pz 175 2.789126 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768064 1 Cl s
1 -1.555373 1 Cl s 6 1.408504 1 Cl s
51 -1.136114 2 C s 5 1.055937 1 Cl s
4 0.764936 1 Cl s 26 -0.635632 1 Cl dxx
29 -0.635138 1 Cl dyy 31 -0.635041 1 Cl dzz
center of mass
--------------
x = -0.16499361 y = 0.04143142 z = -0.05417251
moments of inertia (a.u.)
------------------
990.019434430931 319.580740837341 -432.619503296280
319.580740837341 2560.173678618428 41.387552348955
-432.619503296280 41.387552348955 2518.844269800820
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972832 0.388627 0.388627 0.195578
1 0 1 0 -0.057727 0.275556 0.275556 -0.608839
1 0 0 1 0.107368 -0.303530 -0.303530 0.714428
2 2 0 0 -59.943800 -582.111243 -582.111243 1104.278686
2 1 1 0 1.389370 82.761969 82.761969 -164.134568
2 1 0 1 -1.780791 -112.116420 -112.116420 222.452048
2 0 2 0 -55.303637 -173.196631 -173.196631 291.089626
2 0 1 1 0.006264 10.228100 10.228100 -20.449936
2 0 0 2 -55.433157 -183.773441 -183.773441 312.113725
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302665 1.162245 -1.551858 0.000074 -0.000020 0.000025
2 C -1.904519 1.277965 -1.538791 0.000105 0.000093 -0.000100
3 H -1.406469 2.603488 -3.029319 -0.000043 -0.000014 0.000014
4 C -0.602653 -1.289781 -1.794860 -0.000203 -0.000131 0.000047
5 H -1.078803 -2.354477 -3.490735 0.000082 0.000047 -0.000051
6 C -1.347328 -2.595536 0.680417 -0.000156 0.000015 0.000064
7 C -1.429683 -0.393967 2.610717 -0.000188 -0.000054 -0.000025
8 C -0.722754 1.920024 1.019514 -0.000191 -0.000067 0.000127
9 H -1.306081 3.718054 1.833844 0.000083 0.000047 -0.000045
10 C 2.082124 1.844666 0.231787 0.000006 0.000086 0.000109
11 H 2.534236 3.637798 -0.683348 0.000032 -0.000024 -0.000060
12 C 2.165448 -0.381126 -1.719459 0.000016 -0.000128 -0.000034
13 H 2.659051 0.311500 -3.599319 0.000032 0.000065 0.000017
14 C 4.205333 -2.212544 -0.776356 0.000160 -0.000037 0.000031
15 C 4.617552 -1.599824 2.022244 -0.000215 -0.000022 0.000015
16 C 4.076509 1.234765 2.245552 0.000165 -0.000024 0.000049
17 H -0.019443 -4.081190 1.198405 0.000101 0.000121 -0.000051
18 H -3.199469 -3.475902 0.490346 0.000007 -0.000067 -0.000017
19 H -0.147267 -0.658131 4.199559 0.000109 0.000036 -0.000127
20 H -3.323012 -0.169690 3.389540 0.000008 0.000026 0.000073
21 H 5.951202 -1.861417 -1.822205 -0.000019 0.000032 -0.000010
22 H 3.715186 -4.191169 -1.097315 -0.000042 0.000009 -0.000007
23 H 6.520761 -2.082396 2.653908 0.000046 0.000031 -0.000033
24 H 3.313258 -2.679508 3.198327 0.000090 -0.000023 0.000033
25 H 5.795719 2.298800 1.824498 -0.000018 0.000001 -0.000035
26 H 3.491832 1.789389 4.145231 -0.000042 0.000004 -0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 390.51 |
----------------------------------------
| WALL | 0.29 | 390.70 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -849.81372567 -3.0D-06 0.00009 0.00002 0.00102 0.00316 18071.0
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 1.79928 -0.00007
2 Stretch 2 3 1.08794 -0.00003
3 Stretch 2 4 1.52947 0.00002
4 Stretch 2 8 1.52947 0.00002
5 Stretch 4 5 1.08917 -0.00000
6 Stretch 4 6 1.53247 -0.00002
7 Stretch 4 12 1.54223 0.00009
8 Stretch 6 7 1.55002 0.00001
9 Stretch 6 17 1.08948 -0.00003
10 Stretch 6 18 1.08985 0.00002
11 Stretch 7 8 1.53244 -0.00003
12 Stretch 7 19 1.08949 -0.00003
13 Stretch 7 20 1.08984 0.00002
14 Stretch 8 9 1.08917 -0.00000
15 Stretch 8 10 1.54222 0.00008
16 Stretch 10 11 1.09185 0.00001
17 Stretch 10 12 1.56698 0.00001
18 Stretch 10 16 1.53414 0.00006
19 Stretch 12 13 1.09186 0.00001
20 Stretch 12 14 1.53413 0.00005
21 Stretch 14 15 1.53165 0.00001
22 Stretch 14 21 1.09287 -0.00001
23 Stretch 14 22 1.09198 0.00000
24 Stretch 15 16 1.53164 0.00000
25 Stretch 15 23 1.09145 0.00003
26 Stretch 15 24 1.09094 -0.00003
27 Stretch 16 25 1.09287 -0.00001
28 Stretch 16 26 1.09198 0.00000
29 Bend 1 2 3 105.14533 0.00000
30 Bend 1 2 4 114.80857 -0.00001
31 Bend 1 2 8 114.80916 -0.00001
32 Bend 2 4 5 115.36346 0.00001
33 Bend 2 4 6 102.06503 -0.00000
34 Bend 2 4 12 98.54217 0.00000
35 Bend 2 8 7 102.06598 -0.00000
36 Bend 2 8 9 115.36492 0.00001
37 Bend 2 8 10 98.54144 0.00000
38 Bend 3 2 4 113.54322 0.00001
39 Bend 3 2 8 113.54374 0.00001
40 Bend 4 2 8 95.25596 -0.00000
41 Bend 4 6 7 103.39182 0.00001
42 Bend 4 6 17 111.99708 -0.00005
43 Bend 4 6 18 110.18834 0.00002
44 Bend 4 12 10 102.98382 -0.00000
45 Bend 4 12 13 107.95735 -0.00000
46 Bend 4 12 14 118.67022 0.00003
47 Bend 5 4 6 114.30117 0.00003
48 Bend 5 4 12 113.72363 -0.00002
49 Bend 6 4 12 111.26616 -0.00001
50 Bend 6 7 8 103.39240 0.00001
51 Bend 6 7 19 113.24196 -0.00000
52 Bend 6 7 20 110.91028 0.00001
53 Bend 7 6 17 113.24726 -0.00000
54 Bend 7 6 18 110.90513 0.00001
55 Bend 7 8 9 114.29672 0.00002
56 Bend 7 8 10 111.27210 -0.00001
57 Bend 8 7 19 111.99375 -0.00005
58 Bend 8 7 20 110.19325 0.00002
59 Bend 8 10 11 107.95678 -0.00000
60 Bend 8 10 12 102.98087 -0.00000
61 Bend 8 10 16 118.67091 0.00003
62 Bend 9 8 10 113.72156 -0.00002
63 Bend 10 12 13 110.77921 -0.00001
64 Bend 10 12 14 106.27692 -0.00001
65 Bend 10 16 15 106.32181 0.00001
66 Bend 10 16 25 108.82436 -0.00002
67 Bend 10 16 26 112.82994 -0.00001
68 Bend 11 10 12 110.78194 -0.00001
69 Bend 11 10 16 109.88737 -0.00001
70 Bend 12 10 16 106.27370 -0.00001
71 Bend 12 14 15 106.32137 0.00001
72 Bend 12 14 21 108.82511 -0.00002
73 Bend 12 14 22 112.82995 -0.00001
74 Bend 13 12 14 109.88421 -0.00001
75 Bend 14 15 16 104.79104 -0.00001
76 Bend 14 15 23 112.21031 -0.00001
77 Bend 14 15 24 110.52563 0.00002
78 Bend 15 14 21 109.46684 -0.00000
79 Bend 15 14 22 112.78031 0.00000
80 Bend 15 16 25 109.46503 -0.00000
81 Bend 15 16 26 112.78085 0.00000
82 Bend 16 15 23 112.20957 -0.00001
83 Bend 16 15 24 110.52534 0.00002
84 Bend 17 6 18 107.14502 0.00001
85 Bend 19 7 20 107.14346 0.00001
86 Bend 21 14 22 106.56205 0.00001
87 Bend 23 15 24 106.65148 -0.00001
88 Bend 25 16 26 106.56347 0.00001
89 Torsion 1 2 4 5 58.24180 0.00003
90 Torsion 1 2 4 6 -66.30267 -0.00001
91 Torsion 1 2 4 12 179.67083 0.00001
92 Torsion 1 2 8 7 66.30182 0.00001
93 Torsion 1 2 8 9 -58.23862 -0.00003
94 Torsion 1 2 8 10 -179.66538 -0.00000
95 Torsion 2 4 6 7 -34.15919 0.00001
96 Torsion 2 4 6 17 -156.41938 0.00003
97 Torsion 2 4 6 18 84.41833 0.00003
98 Torsion 2 4 12 10 36.73987 0.00000
99 Torsion 2 4 12 13 -80.48261 0.00001
100 Torsion 2 4 12 14 153.73436 0.00000
101 Torsion 2 8 7 6 34.15882 -0.00001
102 Torsion 2 8 7 19 156.41121 -0.00003
103 Torsion 2 8 7 20 -84.42733 -0.00003
104 Torsion 2 8 10 11 80.47160 -0.00001
105 Torsion 2 8 10 12 -36.75230 -0.00000
106 Torsion 2 8 10 16 -153.74095 0.00000
107 Torsion 3 2 4 5 -62.78045 0.00003
108 Torsion 3 2 4 6 172.67507 -0.00001
109 Torsion 3 2 4 12 58.64858 0.00000
110 Torsion 3 2 8 7 -172.67505 0.00001
111 Torsion 3 2 8 9 62.78450 -0.00003
112 Torsion 3 2 8 10 -58.64225 -0.00000
113 Torsion 4 2 8 7 -54.14407 0.00002
114 Torsion 4 2 8 9 -178.68452 -0.00002
115 Torsion 4 2 8 10 59.88872 0.00001
116 Torsion 4 6 7 8 0.00032 -0.00000
117 Torsion 4 6 7 19 -121.41441 0.00005
118 Torsion 4 6 7 20 118.08797 0.00003
119 Torsion 4 12 10 8 0.00758 0.00000
120 Torsion 4 12 10 11 -115.19903 0.00001
121 Torsion 4 12 10 16 125.47243 0.00003
122 Torsion 4 12 14 15 -96.23570 -0.00000
123 Torsion 4 12 14 21 145.94337 0.00000
124 Torsion 4 12 14 22 27.89092 0.00001
125 Torsion 5 4 2 8 178.68815 0.00002
126 Torsion 5 4 6 7 -159.40841 -0.00001
127 Torsion 5 4 6 17 78.33141 0.00001
128 Torsion 5 4 6 18 -40.83089 0.00001
129 Torsion 5 4 12 10 159.36601 -0.00000
130 Torsion 5 4 12 13 42.14353 0.00001
131 Torsion 5 4 12 14 -83.63950 -0.00000
132 Torsion 6 4 2 8 54.14368 -0.00002
133 Torsion 6 4 12 10 -69.83517 0.00001
134 Torsion 6 4 12 13 172.94235 0.00002
135 Torsion 6 4 12 14 47.15932 0.00001
136 Torsion 6 7 8 9 159.40795 0.00002
137 Torsion 6 7 8 10 -70.09432 -0.00000
138 Torsion 7 6 4 12 70.09243 0.00000
139 Torsion 7 8 10 11 -172.95102 -0.00002
140 Torsion 7 8 10 12 69.82508 -0.00001
141 Torsion 7 8 10 16 -47.16357 -0.00000
142 Torsion 8 2 4 12 -59.88282 -0.00001
143 Torsion 8 7 6 17 121.42157 -0.00005
144 Torsion 8 7 6 18 -118.07883 -0.00003
145 Torsion 8 10 12 13 115.21523 -0.00000
146 Torsion 8 10 12 14 -125.45960 -0.00003
147 Torsion 8 10 16 15 96.22127 -0.00000
148 Torsion 8 10 16 25 -145.96008 -0.00000
149 Torsion 8 10 16 26 -27.90635 -0.00001
150 Torsion 9 8 7 19 -78.33967 -0.00001
151 Torsion 9 8 7 20 40.82180 -0.00001
152 Torsion 9 8 10 11 -42.15488 -0.00001
153 Torsion 9 8 10 12 -159.37878 -0.00000
154 Torsion 9 8 10 16 83.63257 0.00000
155 Torsion 10 8 7 19 52.15807 -0.00003
156 Torsion 10 8 7 20 171.31953 -0.00003
157 Torsion 10 12 14 15 19.00504 0.00000
158 Torsion 10 12 14 21 -98.81588 0.00001
159 Torsion 10 12 14 22 143.13167 0.00001
160 Torsion 10 16 15 14 30.82567 0.00001
161 Torsion 10 16 15 23 152.83785 -0.00002
162 Torsion 10 16 15 24 -88.25762 -0.00002
163 Torsion 11 10 12 13 0.00861 0.00000
164 Torsion 11 10 12 14 119.33378 -0.00002
165 Torsion 11 10 16 15 -138.92537 0.00002
166 Torsion 11 10 16 25 -21.10671 0.00001
167 Torsion 11 10 16 26 96.94702 0.00001
168 Torsion 12 4 6 17 -52.16775 0.00002
169 Torsion 12 4 6 18 -171.33004 0.00003
170 Torsion 12 10 16 15 -19.01371 -0.00000
171 Torsion 12 10 16 25 98.80494 -0.00001
172 Torsion 12 10 16 26 -143.14133 -0.00001
173 Torsion 12 14 15 16 -30.82194 -0.00001
174 Torsion 12 14 15 23 -152.83364 0.00002
175 Torsion 12 14 15 24 88.26115 0.00002
176 Torsion 13 12 10 16 -119.31992 0.00002
177 Torsion 13 12 14 15 138.91360 -0.00002
178 Torsion 13 12 14 21 21.09268 -0.00001
179 Torsion 13 12 14 22 -96.95977 -0.00001
180 Torsion 14 12 10 16 0.00525 -0.00000
181 Torsion 14 15 16 25 -86.56766 0.00002
182 Torsion 14 15 16 26 154.98372 0.00000
183 Torsion 16 15 14 21 86.57296 -0.00002
184 Torsion 16 15 14 22 -154.97934 -0.00001
185 Torsion 17 6 7 19 0.00685 0.00000
186 Torsion 17 6 7 20 -120.49077 -0.00002
187 Torsion 18 6 7 19 120.50644 0.00003
188 Torsion 18 6 7 20 0.00882 0.00000
189 Torsion 21 14 15 23 -35.43873 0.00000
190 Torsion 21 14 15 24 -154.34395 0.00000
191 Torsion 22 14 15 23 83.00897 0.00002
192 Torsion 22 14 15 24 -35.89625 0.00002
193 Torsion 23 15 16 25 35.44452 -0.00000
194 Torsion 23 15 16 26 -83.00410 -0.00002
195 Torsion 24 15 16 25 154.34905 -0.00000
196 Torsion 24 15 16 26 35.90043 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09678E-06
Largest S eigenvalue : 8.26475E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.96D-06 8.26D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 18072.4
Time prior to 1st pass: 18072.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137253794 -1.62D+03 1.88D-05 1.56D-05 18239.1
d= 0,ls=0.0,diis 2 -849.8137275474 -2.17D-06 2.89D-06 1.49D-07 18405.8
d= 0,ls=0.0,diis 3 -849.8137275674 -2.00D-08 1.28D-06 1.06D-07 18572.5
Total DFT energy = -849.813727567377
One electron energy = -2686.755674436751
Coulomb energy = 1156.536547120264
Exchange-Corr. energy = -87.709202637552
Nuclear repulsion energy = 768.114602386661
Numeric. integr. density = 91.999908898754
Total iterative time = 500.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017089D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028074D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454928 2 C s
51 -0.051629 2 C s 47 0.048984 2 C s
43 0.029124 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023320D+01
MO Center= -3.5D-01, 1.0D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.414455 4 C s 174 -0.383893 8 C s
78 0.333391 4 C s 175 -0.308802 8 C s
261 0.046807 12 C s 222 -0.044751 10 C s
125 0.040206 6 C s 154 -0.039574 7 C s
82 0.037178 4 C s 86 -0.037166 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.5D-01, 2.3D-01, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.414428 8 C s 77 0.383864 4 C s
175 0.333432 8 C s 78 0.308846 4 C s
179 0.034642 8 C s 82 0.031894 4 C s
51 -0.031027 2 C s 222 0.028471 10 C s
Vector 5 Occ=2.000000D+00 E=-1.022987D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399126 10 C s 252 0.399728 12 C s
214 0.321093 10 C s 253 0.321577 12 C s
218 0.026490 10 C s 257 0.026536 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022966D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399763 10 C s 252 -0.399162 12 C s
214 0.321631 10 C s 253 -0.321147 12 C s
86 -0.053496 4 C s 183 0.053499 8 C s
218 0.027390 10 C s 257 -0.027350 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022008D+01
MO Center= 2.2D+00, -1.5D-01, 5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.421102 16 C s 291 0.370291 14 C s
350 0.339032 16 C s 292 0.298138 14 C s
320 0.070167 15 C s 321 0.056519 15 C s
358 0.039611 16 C s 300 0.034248 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022007D+01
MO Center= 2.2D+00, -3.7D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.424013 14 C s 349 -0.373603 16 C s
292 0.341262 14 C s 350 -0.300676 16 C s
300 0.044428 14 C s 358 -0.039719 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021866D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560792 15 C s 321 0.451410 15 C s
329 0.057521 15 C s 291 -0.049787 14 C s
349 -0.049743 16 C s 292 -0.040069 14 C s
350 -0.040033 16 C s 51 -0.029232 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021764D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.400190 6 C s 145 0.399071 7 C s
117 0.322045 6 C s 146 0.321145 7 C s
125 0.046542 6 C s 154 0.046485 7 C s
86 -0.026863 4 C s 183 -0.026922 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021742D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399105 6 C s 145 -0.400224 7 C s
117 0.321160 6 C s 146 -0.322060 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518503D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028702 1 Cl s 51 -0.025308 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254863D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230386 1 Cl px 10 0.330363 1 Cl px
13 0.054225 1 Cl px 8 0.032693 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245894D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925598 1 Cl py 9 0.811580 1 Cl pz
11 0.248461 1 Cl py 12 0.217855 1 Cl pz
14 0.039945 1 Cl py 15 0.035024 1 Cl pz
7 -0.034644 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245821D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926120 1 Cl pz 8 -0.811660 1 Cl py
12 0.248600 1 Cl pz 11 -0.217875 1 Cl py
15 0.039966 1 Cl pz 14 -0.035027 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333722D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234006 2 C s 5 0.196565 1 Cl s
82 0.182413 4 C s 179 0.182411 8 C s
218 0.147028 10 C s 257 0.147026 12 C s
121 0.113989 6 C s 150 0.113988 7 C s
4 -0.109962 1 Cl s 22 0.083634 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624413D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429135 1 Cl s 4 -0.238987 1 Cl s
43 0.161309 2 C s 325 -0.160084 15 C s
6 0.157659 1 Cl s 296 -0.155960 14 C s
354 -0.155960 16 C s 22 0.141429 1 Cl s
218 -0.132937 10 C s 257 -0.132937 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208105D-01
MO Center= -3.5D-01, -3.0D-02, 2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436608 1 Cl s 4 -0.241102 1 Cl s
325 0.169237 15 C s 6 0.159181 1 Cl s
296 0.148051 14 C s 354 0.148060 16 C s
121 -0.142351 6 C s 150 -0.142349 7 C s
3 -0.131368 1 Cl s 22 0.115285 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739696D-01
MO Center= 5.7D-01, 2.8D-02, -7.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200779 4 C s 179 -0.200793 8 C s
218 -0.173351 10 C s 257 0.173325 12 C s
296 0.162642 14 C s 354 -0.162618 16 C s
121 0.113759 6 C s 150 -0.113711 7 C s
86 0.101120 4 C s 183 -0.101122 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621800D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.230999 6 C s 150 0.231031 7 C s
325 0.165204 15 C s 218 -0.152289 10 C s
257 -0.152327 12 C s 43 -0.111588 2 C s
117 -0.085675 6 C s 146 -0.085686 7 C s
5 0.083146 1 Cl s 296 0.070302 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073480D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246579 14 C s 354 -0.246587 16 C s
82 -0.150158 4 C s 179 0.150163 8 C s
86 -0.139512 4 C s 183 0.139517 8 C s
121 -0.138518 6 C s 150 0.138503 7 C s
292 -0.089350 14 C s 350 0.089353 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915098D-01
MO Center= 3.3D-01, 4.0D-02, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270657 2 C s 5 0.255700 1 Cl s
51 0.247616 2 C s 325 -0.230970 15 C s
218 0.165716 10 C s 257 0.165720 12 C s
226 -0.143842 10 C s 265 -0.143845 12 C s
4 -0.140588 1 Cl s 6 0.111747 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118725D-01
MO Center= 8.1D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225462 6 C s 150 -0.225454 7 C s
218 0.158888 10 C s 257 -0.158892 12 C s
296 0.100370 14 C s 354 -0.100333 16 C s
125 0.086264 6 C s 154 -0.086257 7 C s
117 -0.078555 6 C s 146 0.078552 7 C s
Vector 24 Occ=2.000000D+00 E=-5.925975D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238389 15 C s 296 -0.195353 14 C s
354 -0.195374 16 C s 43 -0.174289 2 C s
5 0.142339 1 Cl s 51 0.110727 2 C s
449 0.097112 24 H s 6 0.087071 1 Cl s
16 -0.086243 1 Cl px 4 -0.080849 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.749019D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216833 2 C s 82 -0.188703 4 C s
179 -0.188716 8 C s 5 -0.114309 1 Cl s
68 0.102268 3 H s 86 -0.098918 4 C s
183 -0.098924 8 C s 333 -0.098610 15 C s
124 0.085917 6 C pz 67 0.083828 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375942D-01
MO Center= 2.8D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121470 8 C py 107 -0.115940 5 H s
204 -0.115901 9 H s 85 0.113046 4 C pz
220 -0.100008 10 C py 260 0.100373 12 C pz
153 -0.092491 7 C pz 123 0.091698 6 C py
46 0.086377 2 C pz 68 -0.086465 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334625D-01
MO Center= 5.0D-01, 4.4D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182793 10 C s 257 -0.182813 12 C s
86 0.142877 4 C s 183 -0.142850 8 C s
222 0.138669 10 C s 261 -0.138700 12 C s
82 0.113957 4 C s 179 -0.113985 8 C s
121 -0.105781 6 C s 150 0.105762 7 C s
Vector 28 Occ=2.000000D+00 E=-5.173123D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137573 2 C s 326 -0.099638 15 C px
68 0.094813 3 H s 122 0.093335 6 C px
151 0.093098 7 C px 226 -0.084097 10 C s
265 -0.084114 12 C s 439 -0.082397 23 H s
333 0.079810 15 C s 355 -0.076786 16 C px
Vector 29 Occ=2.000000D+00 E=-4.927173D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130401 1 Cl px 22 0.120152 1 Cl s
52 0.116907 2 C px 129 0.113373 6 C s
158 0.113322 7 C s 298 0.103608 14 C py
6 -0.098755 1 Cl s 357 -0.097494 16 C pz
44 -0.091699 2 C px 5 -0.086574 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.567833D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134811 24 H s 51 -0.130905 2 C s
16 0.128488 1 Cl px 326 -0.104460 15 C px
22 0.099707 1 Cl s 328 0.098754 15 C pz
355 -0.092623 16 C px 448 0.091695 24 H s
327 -0.090471 15 C py 297 -0.088227 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476819D-01
MO Center= 1.0D+00, -6.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116906 10 C s 261 -0.116904 12 C s
419 0.109845 21 H s 459 -0.109822 25 H s
86 0.098730 4 C s 355 -0.099222 16 C px
183 -0.098729 8 C s 297 0.099053 14 C px
180 0.093147 8 C px 83 -0.092601 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345379D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.211973 1 Cl px 51 -0.153736 2 C s
151 0.147428 7 C px 122 0.146401 6 C px
44 -0.137794 2 C px 7 -0.135446 1 Cl px
22 0.135455 1 Cl s 6 -0.111473 1 Cl s
155 0.109234 7 C px 389 -0.108779 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949553D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183331 1 Cl px 326 0.164162 15 C px
52 0.145072 2 C px 439 0.141771 23 H s
22 0.139676 1 Cl s 330 0.128859 15 C px
7 -0.117175 1 Cl px 322 0.112659 15 C px
44 -0.108269 2 C px 438 0.102673 23 H s
Vector 34 Occ=2.000000D+00 E=-3.880172D-01
MO Center= 5.1D-01, -9.4D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.132566 10 C s 261 -0.132654 12 C s
182 0.123811 8 C pz 125 -0.121829 6 C s
154 0.121639 7 C s 86 0.120846 4 C s
183 -0.121081 8 C s 84 0.116052 4 C py
357 -0.106316 16 C pz 300 0.098096 14 C s
Vector 35 Occ=2.000000D+00 E=-3.872026D-01
MO Center= -7.4D-01, -4.7D-02, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174960 7 C pz 123 0.173677 6 C py
16 -0.151885 1 Cl px 127 0.136137 6 C py
157 -0.135922 7 C pz 50 -0.127837 2 C pz
46 -0.121094 2 C pz 149 -0.115557 7 C pz
49 0.114280 2 C py 119 0.114710 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784838D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280186 4 C s 183 -0.280225 8 C s
185 0.199797 8 C py 89 0.185091 4 C pz
181 0.159880 8 C py 85 0.146121 4 C pz
304 -0.133863 14 C s 362 0.133875 16 C s
222 0.133159 10 C s 261 -0.133178 12 C s
Vector 37 Occ=2.000000D+00 E=-3.683687D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156076 16 C px 297 0.154548 14 C px
86 0.123507 4 C s 183 -0.123462 8 C s
222 0.115106 10 C s 261 -0.115174 12 C s
122 0.105151 6 C px 151 -0.105218 7 C px
125 -0.104331 6 C s 154 0.104363 7 C s
Vector 38 Occ=2.000000D+00 E=-3.601895D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199420 7 C py 124 0.187546 6 C pz
16 0.130943 1 Cl px 148 -0.128487 7 C py
120 0.120455 6 C pz 156 -0.119073 7 C py
128 0.109696 6 C pz 123 0.098528 6 C py
85 -0.096954 4 C pz 181 0.093339 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535693D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186611 16 C py 327 -0.177094 15 C py
299 0.173387 14 C pz 328 -0.155244 15 C pz
360 0.128224 16 C py 352 0.122345 16 C py
86 -0.119251 4 C s 183 0.119252 8 C s
303 0.115775 14 C pz 298 0.114766 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433979D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147423 10 C pz 259 -0.141275 12 C py
299 -0.131076 14 C pz 328 0.123231 15 C pz
356 0.115381 16 C py 357 -0.112675 16 C pz
225 0.111290 10 C pz 263 -0.105869 12 C py
327 -0.106262 15 C py 16 -0.096190 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.401907D-01
MO Center= -3.8D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174552 1 Cl py 18 0.152966 1 Cl pz
86 0.135354 4 C s 183 -0.135395 8 C s
379 -0.135880 17 H s 399 0.135831 19 H s
20 0.107372 1 Cl py 122 -0.107159 6 C px
151 0.106975 7 C px 8 -0.106162 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289689D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154460 24 H s 51 0.152619 2 C s
419 -0.130683 21 H s 459 -0.130663 25 H s
326 0.122960 15 C px 16 -0.110144 1 Cl px
297 -0.110136 14 C px 355 -0.108278 16 C px
439 0.107592 23 H s 18 0.102321 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197056D-01
MO Center= 6.4D-01, -3.0D-02, 6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141246 10 C py 260 -0.128849 12 C pz
259 -0.127826 12 C py 224 0.112809 10 C py
107 -0.110966 5 H s 204 -0.110969 9 H s
221 0.107058 10 C pz 180 0.105132 8 C px
264 -0.104380 12 C pz 83 0.101751 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055105D-01
MO Center= 3.7D-02, 6.2D-02, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137334 11 H s 282 -0.137345 13 H s
17 0.115495 1 Cl py 182 0.108590 8 C pz
18 0.101707 1 Cl pz 84 0.101929 4 C py
389 0.099692 18 H s 409 -0.099730 20 H s
122 -0.093561 6 C px 151 0.093352 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011588D-01
MO Center= -2.2D+00, 5.6D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381403 1 Cl pz 17 -0.333954 1 Cl py
22 0.311786 1 Cl s 47 0.277321 2 C s
52 0.272633 2 C px 21 0.265474 1 Cl pz
9 -0.232521 1 Cl pz 20 -0.232531 1 Cl py
8 0.203515 1 Cl py 15 0.173631 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900519D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325691 1 Cl py 18 0.285622 1 Cl pz
20 0.227348 1 Cl py 21 0.199378 1 Cl pz
8 -0.195766 1 Cl py 9 -0.171681 1 Cl pz
14 0.145777 1 Cl py 83 -0.133009 4 C px
180 0.129918 8 C px 15 0.127842 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.267081D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787638 15 C s 129 1.720361 6 C s
158 1.720602 7 C s 245 -1.163452 11 H s
284 -1.163555 13 H s 304 1.003912 14 C s
362 1.004049 16 C s 70 -0.913114 3 H s
109 -0.827091 5 H s 206 -0.827018 9 H s
Vector 48 Occ=0.000000D+00 E= 9.760948D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.215277 6 C s 158 3.215215 7 C s
333 2.989918 15 C s 226 -2.343049 10 C s
265 -2.342766 12 C s 70 1.507904 3 H s
441 -1.400790 23 H s 51 -1.323957 2 C s
381 -1.264442 17 H s 401 -1.264215 19 H s
Vector 49 Occ=0.000000D+00 E= 1.349541D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273921 23 H s 109 -1.475051 5 H s
206 -1.474826 9 H s 391 -1.480336 18 H s
411 -1.480303 20 H s 334 -1.461574 15 C px
70 -1.355013 3 H s 421 1.282165 21 H s
461 1.282056 25 H s 22 1.219504 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.481782D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.513899 14 C s 362 -2.513743 16 C s
189 -2.365518 8 C py 109 -2.300514 5 H s
206 2.300720 9 H s 93 -2.229166 4 C pz
431 -1.933153 22 H s 471 1.933137 26 H s
227 -1.703293 10 C px 266 1.638857 12 C px
Vector 51 Occ=0.000000D+00 E= 2.567093D-02
MO Center= -1.7D+00, -5.1D-02, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.356246 1 Cl s 51 -3.727980 2 C s
52 2.791004 2 C px 333 -2.285577 15 C s
391 -1.763916 18 H s 411 -1.763777 20 H s
23 1.605619 1 Cl px 90 -1.453133 4 C s
187 -1.453031 8 C s 421 -1.193603 21 H s
Vector 52 Occ=0.000000D+00 E= 3.226777D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.724241 3 H s 109 -2.247229 5 H s
206 -2.244501 9 H s 54 2.207502 2 C pz
451 2.047834 24 H s 189 2.005345 8 C py
53 -1.980701 2 C py 93 -1.935316 4 C pz
51 1.829424 2 C s 22 -1.816866 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300739D-02
MO Center= 7.2D-01, 9.7D-02, -8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.220865 11 H s 284 -3.220956 13 H s
268 -2.568448 12 C pz 228 -2.431014 10 C py
391 1.945880 18 H s 411 -1.946394 20 H s
109 -1.910108 5 H s 206 1.913291 9 H s
92 -1.873692 4 C py 431 1.766246 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776214D-02
MO Center= 9.3D-01, -2.8D-02, 7.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.908923 1 Cl s 52 5.310605 2 C px
441 -4.255356 23 H s 334 3.987503 15 C px
333 -3.033852 15 C s 70 -2.846886 3 H s
268 2.587902 12 C pz 245 2.572657 11 H s
284 2.573018 13 H s 109 -2.517416 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877276D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309392 5 H s 206 -3.309432 9 H s
421 -2.845033 21 H s 461 2.844231 25 H s
189 2.674262 8 C py 304 2.678116 14 C s
362 -2.677529 16 C s 391 2.572485 18 H s
411 -2.572943 20 H s 93 2.548302 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.237866D-02
MO Center= -7.5D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.323292 1 Cl s 52 3.657194 2 C px
441 2.003304 23 H s 391 1.861124 18 H s
411 1.860177 20 H s 23 1.505792 1 Cl px
431 -1.447525 22 H s 471 -1.447957 26 H s
245 -1.192280 11 H s 284 -1.192920 13 H s
Vector 57 Occ=0.000000D+00 E= 6.439140D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.518682 23 H s 70 4.380850 3 H s
421 4.337131 21 H s 461 4.339414 25 H s
245 -4.200778 11 H s 284 -4.198909 13 H s
334 3.461003 15 C px 51 -3.428001 2 C s
305 -2.895588 14 C px 363 -2.884996 16 C px
Vector 58 Occ=0.000000D+00 E= 6.660645D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.490828 18 H s 411 -5.490539 20 H s
159 -3.613555 7 C px 130 3.574192 6 C px
431 -3.529569 22 H s 471 3.529774 26 H s
421 3.279677 21 H s 461 -3.278087 25 H s
109 -3.167082 5 H s 206 3.164684 9 H s
Vector 59 Occ=0.000000D+00 E= 6.990184D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.543677 24 H s 333 -4.727179 15 C s
70 -4.451136 3 H s 52 4.359064 2 C px
431 -4.275087 22 H s 471 -4.274506 26 H s
109 3.943883 5 H s 206 3.946544 9 H s
22 3.842057 1 Cl s 334 3.664147 15 C px
Vector 60 Occ=0.000000D+00 E= 7.148311D-02
MO Center= 8.3D-01, -1.9D-02, 5.7D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.482275 11 H s 284 -7.483027 13 H s
268 -6.830432 12 C pz 228 -6.553818 10 C py
381 -6.100204 17 H s 401 6.100560 19 H s
189 5.249099 8 C py 93 5.164482 4 C pz
109 4.456597 5 H s 206 -4.456136 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151262D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.463714 2 C s 451 -6.368486 24 H s
129 -6.074222 6 C s 158 -6.073855 7 C s
333 5.427662 15 C s 441 4.444804 23 H s
334 -4.110106 15 C px 381 3.898759 17 H s
401 3.896785 19 H s 226 -3.225072 10 C s
Vector 62 Occ=0.000000D+00 E= 9.052268D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.912409 2 C s 226 -10.785937 10 C s
265 -10.786344 12 C s 333 8.736065 15 C s
451 -3.978121 24 H s 91 3.497461 4 C px
188 3.428214 8 C px 441 3.217629 23 H s
227 2.538498 10 C px 334 -2.539704 15 C px
Vector 63 Occ=0.000000D+00 E= 9.300264D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.008467 17 H s 401 -5.008235 19 H s
431 -3.183735 22 H s 471 3.183790 26 H s
130 -2.986730 6 C px 159 2.948523 7 C px
391 -2.509441 18 H s 411 2.509868 20 H s
188 -2.460503 8 C px 91 2.416209 4 C px
Vector 64 Occ=0.000000D+00 E= 9.482404D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.580526 2 C s 129 -7.468717 6 C s
158 -7.470009 7 C s 70 5.212485 3 H s
54 5.132118 2 C pz 22 -4.857363 1 Cl s
53 -4.592435 2 C py 226 -3.402352 10 C s
265 -3.401610 12 C s 90 3.319384 4 C s
Vector 65 Occ=0.000000D+00 E= 1.041068D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.991259 18 H s 411 -8.991584 20 H s
381 -8.452785 17 H s 401 8.472101 19 H s
159 -8.112397 7 C px 130 8.052946 6 C px
431 7.420152 22 H s 471 -7.409529 26 H s
421 -6.759127 21 H s 461 6.756151 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046300D-01
MO Center= 1.2D-01, -8.3D-01, 9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.359276 10 C s 265 -15.361410 12 C s
51 15.000864 2 C s 333 13.820884 15 C s
91 6.026761 4 C px 188 5.897894 8 C px
451 5.545863 24 H s 381 -5.410581 17 H s
401 -5.379131 19 H s 129 5.040068 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088675D-01
MO Center= -9.5D-01, 2.6D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.130068 15 C s 22 -9.496494 1 Cl s
51 8.575560 2 C s 52 -6.532845 2 C px
441 5.451602 23 H s 381 4.908861 17 H s
401 4.911179 19 H s 334 -4.505108 15 C px
129 -4.384198 6 C s 158 -4.381467 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163165D-01
MO Center= 1.3D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.678927 4 C py 190 6.177341 8 C pz
304 6.095241 14 C s 362 -6.100954 16 C s
228 5.699414 10 C py 268 5.657259 12 C pz
109 5.363106 5 H s 206 -5.355627 9 H s
245 -5.280563 11 H s 284 5.267795 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167453D-01
MO Center= 8.7D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.496825 15 C s 51 -5.092861 2 C s
226 -4.445563 10 C s 265 -4.436588 12 C s
90 -4.354159 4 C s 187 -4.368973 8 C s
245 4.141314 11 H s 284 4.161224 13 H s
266 -3.604420 12 C px 93 -3.564891 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183372D-01
MO Center= -1.7D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.703613 2 C s 226 -7.388217 10 C s
265 -7.386593 12 C s 333 6.024452 15 C s
441 -4.862667 23 H s 391 4.792878 18 H s
411 4.794966 20 H s 22 -4.668678 1 Cl s
109 4.174388 5 H s 206 4.170621 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254902D-01
MO Center= 1.3D+00, -1.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.298491 15 C py 227 -3.854289 10 C px
336 3.768718 15 C pz 266 3.719679 12 C px
307 3.679834 14 C pz 364 3.624610 16 C py
91 3.247517 4 C px 188 -3.147443 8 C px
189 -2.763518 8 C py 93 -2.679418 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.257593D-01
MO Center= -2.0D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.134234 4 C pz 189 7.066438 8 C py
304 -6.825481 14 C s 362 6.823242 16 C s
267 -6.688139 12 C py 229 -6.090901 10 C pz
90 -4.761108 4 C s 187 4.760333 8 C s
381 4.608791 17 H s 401 -4.610800 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266607D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.664282 24 H s 22 7.070233 1 Cl s
52 6.907037 2 C px 226 -4.969882 10 C s
265 -4.967811 12 C s 334 4.909642 15 C px
70 4.588826 3 H s 129 4.101105 6 C s
158 4.096437 7 C s 441 -4.064271 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297288D-01
MO Center= 1.1D+00, 4.9D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.664265 2 C s 129 -10.024985 6 C s
158 -10.025844 7 C s 93 6.576142 4 C pz
189 -6.173263 8 C py 268 -5.522105 12 C pz
228 5.363238 10 C py 245 -4.530282 11 H s
284 -4.525673 13 H s 381 -4.057318 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321226D-01
MO Center= -1.3D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.207787 10 C pz 245 6.963243 11 H s
284 -6.963899 13 H s 267 6.738098 12 C py
268 -4.072107 12 C pz 228 -3.160463 10 C py
381 3.121330 17 H s 401 -3.123699 19 H s
307 -3.067235 14 C pz 364 -2.941770 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389744D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.584116 17 H s 401 -4.581408 19 H s
333 4.390242 15 C s 129 -3.783364 6 C s
158 -3.780576 7 C s 70 3.230417 3 H s
190 3.209850 8 C pz 92 -3.161056 4 C py
161 2.902824 7 C pz 188 -2.850591 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413505D-01
MO Center= 8.4D-01, -3.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.629079 6 C s 158 8.626112 7 C s
51 -7.705318 2 C s 22 7.051287 1 Cl s
52 6.407479 2 C px 451 -5.803985 24 H s
333 -5.682153 15 C s 266 5.183751 12 C px
227 5.088470 10 C px 70 -3.897523 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427733D-01
MO Center= -4.6D-01, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.304265 8 C py 93 6.141701 4 C pz
109 5.088648 5 H s 206 -5.080504 9 H s
90 -3.804061 4 C s 187 3.785549 8 C s
53 -3.708651 2 C py 188 -3.718648 8 C px
91 3.381593 4 C px 54 -3.262294 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438314D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.767309 15 C s 226 -6.311222 10 C s
265 -6.306660 12 C s 334 -5.594394 15 C px
90 -5.164191 4 C s 187 -5.172703 8 C s
451 -5.020499 24 H s 441 4.940212 23 H s
129 4.102931 6 C s 158 4.100394 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492503D-01
MO Center= 9.5D-01, 3.9D-02, -4.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.048815 8 C py 93 7.009292 4 C pz
229 6.303960 10 C pz 267 5.858435 12 C py
109 5.056821 5 H s 206 -5.057870 9 H s
306 4.702287 14 C py 365 4.662177 16 C pz
159 -4.438612 7 C px 130 4.389834 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527272D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.422901 15 C px 51 8.255419 2 C s
441 8.169730 23 H s 70 7.195377 3 H s
22 -6.848418 1 Cl s 54 5.723387 2 C pz
52 -5.582682 2 C px 53 -5.226786 2 C py
268 -4.035953 12 C pz 228 3.968332 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569544D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.548293 1 Cl s 52 9.580603 2 C px
333 -6.466763 15 C s 70 -6.017985 3 H s
268 5.650894 12 C pz 228 -5.405882 10 C py
92 -5.317785 4 C py 129 -5.327267 6 C s
158 -5.324418 7 C s 245 5.171762 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622522D-01
MO Center= 1.3D+00, -4.0D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.983824 14 C s 362 -12.979381 16 C s
90 8.216528 4 C s 187 -8.216934 8 C s
226 -7.200700 10 C s 265 7.205839 12 C s
129 6.890701 6 C s 158 -6.896843 7 C s
267 5.939002 12 C py 229 5.815078 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633856D-01
MO Center= -1.4D+00, -7.8D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.823563 2 C s 54 7.408841 2 C pz
53 -6.361853 2 C py 70 5.507941 3 H s
226 -5.117258 10 C s 265 -5.112801 12 C s
381 -4.424711 17 H s 401 -4.425603 19 H s
129 -4.326589 6 C s 158 -4.331449 7 C s
Vector 85 Occ=0.000000D+00 E= 1.693046D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.777968 15 C s 451 -8.861485 24 H s
22 -8.735649 1 Cl s 51 8.631559 2 C s
70 8.458241 3 H s 52 -7.565443 2 C px
431 6.777455 22 H s 471 6.769794 26 H s
54 6.161176 2 C pz 53 -5.682079 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695512D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.347287 21 H s 461 -8.343703 25 H s
268 -7.557227 12 C pz 228 -7.315813 10 C py
381 -7.294005 17 H s 401 7.276372 19 H s
245 6.790875 11 H s 284 -6.807102 13 H s
391 6.618815 18 H s 411 -6.609203 20 H s
Vector 87 Occ=0.000000D+00 E= 1.750117D-01
MO Center= -3.6D-01, -5.6D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.148603 6 C s 158 -7.147864 7 C s
304 6.567570 14 C s 362 -6.566623 16 C s
90 6.049586 4 C s 187 -6.053013 8 C s
189 5.866193 8 C py 381 -5.428787 17 H s
391 -5.404808 18 H s 401 5.429299 19 H s
Vector 88 Occ=0.000000D+00 E= 1.794390D-01
MO Center= 4.5D-02, 6.5D-02, -7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.127098 10 C py 268 10.102654 12 C pz
245 -7.468581 11 H s 284 7.471007 13 H s
93 -5.855771 4 C pz 189 -5.882135 8 C py
307 -5.708016 14 C pz 364 -5.364019 16 C py
391 5.168438 18 H s 411 -5.167813 20 H s
Vector 89 Occ=0.000000D+00 E= 1.818861D-01
MO Center= 1.2D+00, 1.2D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.394916 16 C px 305 9.215553 14 C px
334 -8.361864 15 C px 333 -7.356546 15 C s
421 -6.146490 21 H s 461 -6.148433 25 H s
51 5.565616 2 C s 90 5.027837 4 C s
187 5.028263 8 C s 441 4.388767 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852689D-01
MO Center= 8.8D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.321333 24 H s 381 -9.294495 17 H s
401 -9.292567 19 H s 129 8.596701 6 C s
158 8.597643 7 C s 51 -7.119572 2 C s
131 -5.366471 6 C py 161 5.229800 7 C pz
22 5.055083 1 Cl s 190 -5.067188 8 C pz
Vector 91 Occ=0.000000D+00 E= 1.897867D-01
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.927005 2 C s 226 -11.098249 10 C s
265 -11.100276 12 C s 90 10.268416 4 C s
187 10.266536 8 C s 227 8.170539 10 C px
91 7.937894 4 C px 266 7.973862 12 C px
188 7.845509 8 C px 129 -7.026346 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938561D-01
MO Center= 1.9D-01, -9.2D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.859540 14 C s 362 -13.862022 16 C s
92 11.940059 4 C py 190 11.956501 8 C pz
53 8.991253 2 C py 90 8.384997 4 C s
187 -8.384604 8 C s 54 7.881340 2 C pz
381 7.888548 17 H s 401 -7.892551 19 H s
Vector 93 Occ=0.000000D+00 E= 1.990574D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.441151 14 C s 362 -16.445469 16 C s
268 13.254492 12 C pz 228 12.770388 10 C py
90 10.632885 4 C s 187 -10.627645 8 C s
245 -8.218783 11 H s 284 8.217656 13 H s
129 7.976287 6 C s 158 -7.974020 7 C s
Vector 94 Occ=0.000000D+00 E= 2.012043D-01
MO Center= 1.2D+00, -7.3D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.791466 15 C s 451 -15.957334 24 H s
51 13.966039 2 C s 334 -12.677615 15 C px
129 -12.507607 6 C s 158 -12.515430 7 C s
226 -8.931587 10 C s 265 -8.924634 12 C s
266 -8.390048 12 C px 441 8.378952 23 H s
Vector 95 Occ=0.000000D+00 E= 2.038148D-01
MO Center= -2.8D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.413626 6 C px 159 -18.244446 7 C px
381 -15.719336 17 H s 401 15.762321 19 H s
91 -15.086836 4 C px 188 15.060018 8 C px
267 -14.275857 12 C py 229 -13.664009 10 C pz
391 10.671239 18 H s 411 -10.679224 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097135D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.457996 10 C px 266 -16.527275 12 C px
304 -16.196738 14 C s 362 16.187285 16 C s
307 -15.053935 14 C pz 335 -14.373900 15 C py
364 -13.971095 16 C py 336 -12.613468 15 C pz
365 9.268889 16 C pz 265 -8.894833 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108539D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.435893 15 C s 52 -28.339569 2 C px
226 -27.736448 10 C s 265 -27.725933 12 C s
22 -23.601055 1 Cl s 129 18.836328 6 C s
158 18.836797 7 C s 51 14.335171 2 C s
91 14.330149 4 C px 188 14.127220 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125003D-01
MO Center= 4.0D-01, -7.4D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.563612 2 C s 226 -23.641036 10 C s
265 -23.624297 12 C s 129 -19.399161 6 C s
158 -19.413677 7 C s 90 14.023805 4 C s
187 14.008019 8 C s 333 10.541910 15 C s
266 9.773433 12 C px 451 9.587018 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179739D-01
MO Center= -5.7D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.938749 7 C py 132 21.356908 6 C pz
190 -16.349819 8 C pz 92 -15.145193 4 C py
266 -13.193132 12 C px 227 12.952707 10 C px
90 12.742419 4 C s 187 -12.750389 8 C s
93 11.905377 4 C pz 229 11.550229 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267908D-01
MO Center= 7.2D-01, -9.9D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.291990 15 C s 226 -17.151010 10 C s
265 -17.150268 12 C s 90 -10.111539 4 C s
187 -10.113517 8 C s 93 -7.289709 4 C pz
189 7.308201 8 C py 129 7.182773 6 C s
158 7.182954 7 C s 307 -6.598923 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.341049D-01
MO Center= 2.9D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.791862 10 C s 265 13.796690 12 C s
129 -9.731639 6 C s 158 -9.738770 7 C s
333 -6.824352 15 C s 52 -6.469650 2 C px
90 5.883672 4 C s 187 5.874129 8 C s
190 5.825783 8 C pz 363 5.711049 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394213D-01
MO Center= -4.8D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.633519 8 C pz 229 -17.225049 10 C pz
92 16.784905 4 C py 267 -16.643961 12 C py
53 13.860676 2 C py 93 -12.438714 4 C pz
54 12.158452 2 C pz 160 -10.615862 7 C py
91 -10.049882 4 C px 188 9.793127 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436369D-01
MO Center= 5.7D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.784759 12 C py 304 30.206261 14 C s
362 -30.205877 16 C s 229 29.850379 10 C pz
90 24.773050 4 C s 187 -24.797574 8 C s
129 19.761012 6 C s 158 -19.643250 7 C s
228 19.160533 10 C py 268 14.806791 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459370D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.412631 6 C s 158 25.511778 7 C s
226 -24.568194 10 C s 265 -24.637795 12 C s
333 10.735985 15 C s 93 -10.607553 4 C pz
189 10.295464 8 C py 91 9.200956 4 C px
188 9.027956 8 C px 227 8.749457 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544671D-01
MO Center= 1.0D+00, 2.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.273826 2 C px 22 15.602855 1 Cl s
129 14.158932 6 C s 158 14.155696 7 C s
226 -10.892669 10 C s 265 -10.892168 12 C s
266 9.941086 12 C px 227 9.849939 10 C px
334 8.147757 15 C px 451 7.395077 24 H s
Vector 106 Occ=0.000000D+00 E= 2.713415D-01
MO Center= 1.9D-01, 6.2D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.390792 2 C px 129 18.260320 6 C s
158 18.262694 7 C s 22 17.487710 1 Cl s
226 -17.184621 10 C s 265 -17.187098 12 C s
333 13.311801 15 C s 90 -11.837621 4 C s
187 -11.833657 8 C s 51 -9.745801 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745145D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.893908 7 C py 132 10.235397 6 C pz
190 -8.524799 8 C pz 92 -7.941506 4 C py
307 7.958687 14 C pz 364 7.769581 16 C py
53 -6.487442 2 C py 335 6.297250 15 C py
226 -5.947607 10 C s 265 5.945811 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778058D-01
MO Center= -8.9D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.280676 1 Cl s 52 40.208306 2 C px
333 -32.233014 15 C s 266 13.691321 12 C px
227 13.581982 10 C px 23 11.939856 1 Cl px
129 10.973435 6 C s 158 10.966171 7 C s
226 -8.661946 10 C s 229 8.664267 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859376D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.674902 2 C s 333 10.566892 15 C s
90 -9.978848 4 C s 187 -9.983463 8 C s
22 9.750154 1 Cl s 266 -5.303465 12 C px
227 -5.271639 10 C px 304 4.140570 14 C s
362 4.134196 16 C s 52 3.709813 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985135D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.775483 2 C s 333 16.717432 15 C s
226 -13.459270 10 C s 265 -13.466213 12 C s
54 7.147281 2 C pz 381 -6.940492 17 H s
401 -6.940241 19 H s 53 -6.286473 2 C py
161 6.043276 7 C pz 129 -5.767387 6 C s
Vector 111 Occ=0.000000D+00 E= 2.993836D-01
MO Center= 8.2D-01, -4.6D-02, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.296417 12 C py 229 9.692880 10 C pz
189 -9.264631 8 C py 93 -9.072158 4 C pz
159 7.219999 7 C px 130 -7.057519 6 C px
91 6.078017 4 C px 305 -5.920846 14 C px
363 5.860971 16 C px 188 -5.713061 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032375D-01
MO Center= 1.6D+00, -2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.158490 12 C px 227 16.948220 10 C px
365 16.521815 16 C pz 306 15.654361 14 C py
90 12.269803 4 C s 187 -12.270256 8 C s
431 10.448612 22 H s 471 -10.448166 26 H s
129 9.420431 6 C s 158 -9.422052 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114499D-01
MO Center= 1.2D+00, -8.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.399082 2 C s 334 -10.553490 15 C px
329 -8.243623 15 C s 441 8.190390 23 H s
159 -7.419147 7 C px 129 -7.169994 6 C s
130 -7.186160 6 C px 158 -7.186878 7 C s
54 6.313176 2 C pz 131 -5.556079 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152218D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.162378 12 C px 188 -6.101971 8 C px
91 6.043039 4 C px 227 -6.050142 10 C px
125 -5.972320 6 C s 154 5.950954 7 C s
335 5.500121 15 C py 307 5.225132 14 C pz
222 -5.143213 10 C s 261 5.135078 12 C s
Vector 115 Occ=0.000000D+00 E= 3.160742D-01
MO Center= 6.5D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.002061 2 C px 22 22.506787 1 Cl s
333 -14.416130 15 C s 51 -12.487056 2 C s
334 11.485503 15 C px 54 -8.779631 2 C pz
53 8.571876 2 C py 226 8.078382 10 C s
265 8.073699 12 C s 91 -7.545997 4 C px
Vector 116 Occ=0.000000D+00 E= 3.256138D-01
MO Center= 6.7D-01, -1.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.612731 8 C py 93 11.711467 4 C pz
267 -10.513345 12 C py 227 10.394092 10 C px
229 -9.982735 10 C pz 266 -9.966778 12 C px
109 6.289726 5 H s 206 -6.298431 9 H s
92 6.211034 4 C py 91 -5.002337 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276247D-01
MO Center= 6.6D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.047094 10 C s 265 18.047654 12 C s
129 -15.826982 6 C s 158 -15.817618 7 C s
52 -15.358238 2 C px 22 -12.993307 1 Cl s
266 -9.387625 12 C px 227 -9.319968 10 C px
86 6.662270 4 C s 183 6.654087 8 C s
Vector 118 Occ=0.000000D+00 E= 3.316359D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.849231 2 C s 90 14.787544 4 C s
187 14.791363 8 C s 129 -14.156307 6 C s
158 -14.152385 7 C s 226 -13.097831 10 C s
265 -13.100020 12 C s 52 12.621927 2 C px
266 11.484273 12 C px 227 11.273679 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346647D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.707060 14 C s 362 -13.702561 16 C s
92 8.369380 4 C py 228 8.397879 10 C py
268 7.831424 12 C pz 109 7.645228 5 H s
188 -7.620716 8 C px 206 -7.646828 9 H s
190 7.321683 8 C pz 91 7.073790 4 C px
Vector 120 Occ=0.000000D+00 E= 3.440083D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.237054 2 C s 129 -25.754058 6 C s
158 -25.753214 7 C s 22 -23.666145 1 Cl s
90 18.150434 4 C s 187 18.147709 8 C s
226 -15.896392 10 C s 265 -15.895205 12 C s
333 15.857544 15 C s 93 15.674683 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.482980D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.762364 12 C pz 228 23.189593 10 C py
93 -15.507731 4 C pz 189 -14.454225 8 C py
245 -12.941255 11 H s 284 12.942251 13 H s
222 10.162318 10 C s 261 -10.163481 12 C s
190 9.458790 8 C pz 92 7.553972 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588797D-01
MO Center= 8.2D-01, 1.4D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.269288 2 C s 226 -27.936370 10 C s
265 -27.751099 12 C s 333 25.308138 15 C s
22 -13.779106 1 Cl s 54 9.072427 2 C pz
53 -8.139611 2 C py 70 5.408490 3 H s
90 5.355642 4 C s 187 5.262379 8 C s
Vector 123 Occ=0.000000D+00 E= 3.590898D-01
MO Center= 7.4D-01, 8.0D-03, 2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.898850 12 C pz 229 -8.434502 10 C pz
228 7.879039 10 C py 267 -7.224774 12 C py
189 -6.924665 8 C py 284 6.725642 13 H s
93 -6.676834 4 C pz 245 -6.668234 11 H s
125 6.178591 6 C s 154 -6.156330 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707868D-01
MO Center= -8.7D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.773675 7 C px 130 21.472088 6 C px
391 13.350607 18 H s 411 -13.349692 20 H s
188 12.231098 8 C px 91 -12.115037 4 C px
304 -10.358098 14 C s 362 10.357148 16 C s
381 -10.331980 17 H s 401 10.330789 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802381D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.554718 15 C s 129 -15.736923 6 C s
158 -15.731945 7 C s 334 -14.424019 15 C px
266 -12.020986 12 C px 227 -11.707704 10 C px
451 -11.707264 24 H s 304 9.848032 14 C s
362 9.856536 16 C s 92 -9.277789 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826082D-01
MO Center= 1.3D-01, 5.4D-02, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.622143 4 C pz 189 10.925854 8 C py
130 -10.843467 6 C px 159 10.610902 7 C px
53 -8.337715 2 C py 304 -8.038373 14 C s
362 8.021587 16 C s 228 -7.808907 10 C py
268 -7.616303 12 C pz 54 -7.304217 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.917267D-01
MO Center= 6.5D-01, -6.2D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.886059 2 C s 129 -20.689725 6 C s
158 -20.675242 7 C s 333 -16.438716 15 C s
90 11.149037 4 C s 187 11.165042 8 C s
266 8.421218 12 C px 227 8.248611 10 C px
304 -8.052797 14 C s 362 -8.016499 16 C s
Vector 128 Occ=0.000000D+00 E= 3.942870D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.254001 14 C s 362 -32.261456 16 C s
90 20.916490 4 C s 187 -20.898528 8 C s
129 17.756060 6 C s 158 -17.785661 7 C s
226 -16.027474 10 C s 265 16.017141 12 C s
364 9.723983 16 C py 307 9.383508 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.316996D-01
MO Center= -5.7D-01, 4.5D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.074509 10 C s 265 9.076084 12 C s
54 -6.661763 2 C pz 51 -6.527351 2 C s
53 5.768937 2 C py 47 5.276554 2 C s
70 -5.204254 3 H s 329 -4.416575 15 C s
333 -4.091353 15 C s 129 -3.804776 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335170D-01
MO Center= 3.4D-01, -3.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.089862 2 C px 22 13.678738 1 Cl s
333 -10.507085 15 C s 51 -8.856222 2 C s
125 -7.373930 6 C s 154 -7.372321 7 C s
268 6.739353 12 C pz 228 -6.076769 10 C py
334 -5.829534 15 C px 441 5.458878 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397687D-01
MO Center= -8.2D-01, -7.9D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.693224 1 Cl s 52 14.562236 2 C px
333 -8.780044 15 C s 125 7.906426 6 C s
154 7.904174 7 C s 451 7.940242 24 H s
51 -6.951659 2 C s 334 6.161348 15 C px
381 -5.873813 17 H s 401 -5.871340 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453654D-01
MO Center= -4.6D-01, -1.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.809917 4 C s 183 -7.808319 8 C s
267 7.033731 12 C py 229 6.767896 10 C pz
90 6.069207 4 C s 187 -6.069130 8 C s
222 5.733127 10 C s 261 -5.736409 12 C s
129 5.300183 6 C s 158 -5.302726 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564982D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.445506 14 C s 362 -14.438204 16 C s
90 10.454876 4 C s 187 -10.456083 8 C s
265 9.012399 12 C s 129 8.874068 6 C s
158 -8.879902 7 C s 226 -8.905831 10 C s
92 5.916423 4 C py 190 5.745143 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577568D-01
MO Center= 9.5D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.929924 10 C s 265 19.883018 12 C s
51 -17.331519 2 C s 52 -10.129312 2 C px
333 -9.793156 15 C s 22 -8.657890 1 Cl s
54 -7.159870 2 C pz 227 -6.940634 10 C px
266 -6.942140 12 C px 329 -5.964479 15 C s
Vector 135 Occ=0.000000D+00 E= 4.682039D-01
MO Center= 1.2D-01, -8.9D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.533245 2 C s 129 -8.769705 6 C s
158 -8.767164 7 C s 333 5.843431 15 C s
329 5.639824 15 C s 47 4.354881 2 C s
226 -3.825607 10 C s 265 -3.828095 12 C s
190 3.541839 8 C pz 334 -3.397030 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779538D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.928089 1 Cl s 52 14.153918 2 C px
51 -9.717530 2 C s 333 -8.506193 15 C s
334 5.913938 15 C px 90 -5.809021 4 C s
129 5.789235 6 C s 158 5.790300 7 C s
187 -5.806442 8 C s 47 -5.609960 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836381D-01
MO Center= -6.1D-02, 6.2D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.168772 6 C s 158 10.169969 7 C s
226 -6.686802 10 C s 265 -6.686956 12 C s
329 6.125807 15 C s 333 5.110858 15 C s
86 4.566511 4 C s 183 4.564533 8 C s
51 -4.439810 2 C s 268 -4.452511 12 C pz
Vector 138 Occ=0.000000D+00 E= 4.995295D-01
MO Center= -1.1D+00, 9.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.592327 14 C s 362 -14.590203 16 C s
90 10.359301 4 C s 187 -10.353071 8 C s
129 8.618870 6 C s 158 -8.625321 7 C s
226 -6.941258 10 C s 265 6.933761 12 C s
267 6.076775 12 C py 229 5.617679 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.081355D-01
MO Center= 1.9D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.889253 14 C s 362 -11.890161 16 C s
90 6.217687 4 C s 187 -6.209246 8 C s
86 -6.122253 4 C s 183 6.137436 8 C s
129 5.365010 6 C s 158 -5.350946 7 C s
266 -4.708207 12 C px 227 4.445367 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111551D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.198145 2 C s 226 -15.046799 10 C s
265 -15.054740 12 C s 333 14.949636 15 C s
22 -8.989919 1 Cl s 47 -7.935452 2 C s
91 5.919400 4 C px 188 5.838904 8 C px
267 5.658379 12 C py 229 -5.559737 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182504D-01
MO Center= 4.3D-01, 2.9D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.638855 10 C s 265 14.652449 12 C s
333 -12.509557 15 C s 300 -8.984094 14 C s
358 -8.988275 16 C s 90 7.511579 4 C s
187 7.489303 8 C s 22 -5.392470 1 Cl s
129 -5.257274 6 C s 158 -5.275989 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188613D-01
MO Center= 9.3D-01, -1.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.510957 4 C s 187 -9.525896 8 C s
129 8.131564 6 C s 158 -8.128578 7 C s
304 7.811979 14 C s 362 -7.810455 16 C s
222 6.603413 10 C s 261 -6.601480 12 C s
267 6.167475 12 C py 226 -5.781030 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228404D-01
MO Center= 4.0D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.430940 1 Cl s 129 13.462400 6 C s
158 13.459426 7 C s 51 -10.877133 2 C s
226 -8.084585 10 C s 265 -8.082358 12 C s
52 7.155830 2 C px 93 -6.498348 4 C pz
189 6.505336 8 C py 90 -6.142638 4 C s
Vector 144 Occ=0.000000D+00 E= 5.323247D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.999436 1 Cl s 51 -12.471852 2 C s
333 -11.287707 15 C s 52 10.849912 2 C px
129 9.114510 6 C s 158 9.112630 7 C s
300 6.227724 14 C s 358 6.225405 16 C s
329 -5.815294 15 C s 266 5.153526 12 C px
Vector 145 Occ=0.000000D+00 E= 5.444017D-01
MO Center= 1.2D+00, -2.6D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.622973 4 C s 183 -7.623111 8 C s
267 6.942984 12 C py 229 6.673529 10 C pz
431 -6.155281 22 H s 471 6.154553 26 H s
306 -5.555267 14 C py 365 -5.104606 16 C pz
381 5.045653 17 H s 401 -5.043634 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525373D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.299999 15 C s 129 7.832155 6 C s
158 7.840288 7 C s 226 -7.587397 10 C s
265 -7.594050 12 C s 451 -7.080623 24 H s
47 6.508551 2 C s 381 5.021016 17 H s
401 5.030730 19 H s 161 -4.747584 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548748D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.180348 10 C s 261 -7.182947 12 C s
90 4.927144 4 C s 187 -4.936386 8 C s
363 -4.750299 16 C px 305 4.716958 14 C px
131 4.442138 6 C py 161 4.210923 7 C pz
381 4.198496 17 H s 401 -4.190900 19 H s
Vector 148 Occ=0.000000D+00 E= 5.613704D-01
MO Center= 5.4D-01, -2.8D-02, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.027113 6 C s 154 -10.024716 7 C s
304 7.964420 14 C s 362 -7.964475 16 C s
229 7.694438 10 C pz 267 7.607263 12 C py
90 5.547918 4 C s 187 -5.550645 8 C s
226 -3.983724 10 C s 265 3.979490 12 C s
Vector 149 Occ=0.000000D+00 E= 5.667020D-01
MO Center= 5.3D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.359544 15 C s 226 -6.998288 10 C s
265 -7.002922 12 C s 329 6.371060 15 C s
129 4.735650 6 C s 158 4.740942 7 C s
90 -3.848626 4 C s 187 -3.841872 8 C s
86 3.678187 4 C s 183 3.676075 8 C s
Vector 150 Occ=0.000000D+00 E= 5.814731D-01
MO Center= 1.6D-01, 8.8D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.345391 2 C px 22 8.788561 1 Cl s
51 6.336218 2 C s 333 -5.777334 15 C s
329 -5.387501 15 C s 300 4.265331 14 C s
358 4.259291 16 C s 190 4.213502 8 C pz
92 -4.154786 4 C py 86 3.825037 4 C s
Vector 151 Occ=0.000000D+00 E= 5.834476D-01
MO Center= 8.3D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.458622 2 C s 226 -13.196622 10 C s
265 -13.198055 12 C s 22 -7.261894 1 Cl s
333 5.722834 15 C s 222 5.355524 10 C s
261 5.357186 12 C s 129 5.160559 6 C s
158 5.163234 7 C s 334 -4.617575 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842263D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.959292 10 C s 261 -6.955618 12 C s
300 6.828857 14 C s 358 -6.810277 16 C s
228 4.379130 10 C py 268 4.374932 12 C pz
306 -4.139749 14 C py 365 -4.141697 16 C pz
130 3.863528 6 C px 159 -3.828157 7 C px
Vector 153 Occ=0.000000D+00 E= 5.876478D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.598279 14 C s 358 8.610335 16 C s
333 -8.342653 15 C s 329 -8.164960 15 C s
47 -4.934127 2 C s 304 -4.338918 14 C s
362 -4.334963 16 C s 70 4.241426 3 H s
129 4.205539 6 C s 158 4.207816 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935584D-01
MO Center= -5.7D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.212523 10 C s 261 -6.208296 12 C s
229 4.000749 10 C pz 267 3.992414 12 C py
224 -2.714942 10 C py 127 2.537217 6 C py
264 -2.479358 12 C pz 364 -2.467586 16 C py
156 2.375755 7 C py 304 -2.335053 14 C s
Vector 155 Occ=0.000000D+00 E= 5.979861D-01
MO Center= 3.3D-01, -2.4D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.253656 15 C s 226 -5.908627 10 C s
265 -5.909018 12 C s 222 5.462831 10 C s
261 5.450867 12 C s 51 -5.389414 2 C s
22 5.277107 1 Cl s 90 -5.097193 4 C s
187 -5.095600 8 C s 129 4.637629 6 C s
Vector 156 Occ=0.000000D+00 E= 6.026016D-01
MO Center= 7.8D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.750936 6 C s 154 -9.753110 7 C s
222 9.500707 10 C s 261 -9.512345 12 C s
304 -7.673790 14 C s 362 7.675964 16 C s
267 -5.143024 12 C py 229 -4.996930 10 C pz
91 -4.374843 4 C px 161 -4.366836 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178814D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.650538 6 C s 154 12.650872 7 C s
86 11.745436 4 C s 183 -11.743516 8 C s
222 8.354873 10 C s 261 -8.352893 12 C s
304 -6.291174 14 C s 362 6.291754 16 C s
161 4.373334 7 C pz 131 4.314459 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204550D-01
MO Center= 1.6D+00, -3.5D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.548735 15 C s 451 -6.546367 24 H s
226 6.403023 10 C s 265 6.403368 12 C s
129 -6.078929 6 C s 158 -6.079506 7 C s
300 -4.654346 14 C s 358 -4.649212 16 C s
47 4.424640 2 C s 69 -4.202533 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250638D-01
MO Center= 4.2D-01, -5.1D-02, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.709902 2 C s 52 10.253315 2 C px
22 8.848695 1 Cl s 86 -8.761861 4 C s
183 -8.763086 8 C s 129 7.673968 6 C s
158 7.672477 7 C s 226 -6.673296 10 C s
265 -6.672358 12 C s 54 -6.273797 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341532D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.921499 10 C px 266 -7.948469 12 C px
125 7.544899 6 C s 154 -7.545751 7 C s
300 -7.374383 14 C s 358 7.387330 16 C s
90 5.737957 4 C s 187 -5.728312 8 C s
304 5.083200 14 C s 362 -5.089146 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379456D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.934362 6 C s 158 13.936793 7 C s
226 -13.860339 10 C s 265 -13.863191 12 C s
22 13.289280 1 Cl s 52 10.623264 2 C px
300 9.730544 14 C s 358 9.723751 16 C s
227 9.097435 10 C px 266 9.117872 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423793D-01
MO Center= 2.1D-01, -1.7D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.522758 1 Cl s 51 -20.422359 2 C s
52 10.112792 2 C px 90 -10.100733 4 C s
187 -10.103159 8 C s 125 9.465775 6 C s
154 9.453448 7 C s 329 -5.936037 15 C s
129 5.889984 6 C s 158 5.888416 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507865D-01
MO Center= 8.1D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.597379 2 C px 51 11.592326 2 C s
22 8.887954 1 Cl s 226 -8.502505 10 C s
265 -8.505533 12 C s 334 6.469854 15 C px
227 6.293851 10 C px 266 6.250588 12 C px
268 6.153273 12 C pz 228 -5.286264 10 C py
Vector 164 Occ=0.000000D+00 E= 6.532088D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.107241 14 C s 362 -14.105902 16 C s
267 13.129927 12 C py 229 12.768842 10 C pz
130 -9.755760 6 C px 159 9.527956 7 C px
222 -9.419156 10 C s 261 9.410206 12 C s
227 -9.071888 10 C px 91 8.895382 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617522D-01
MO Center= 8.4D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.764240 10 C s 261 8.761680 12 C s
92 8.035896 4 C py 190 7.998521 8 C pz
160 -7.444715 7 C py 132 -7.300737 6 C pz
365 5.963883 16 C pz 306 5.911692 14 C py
304 4.874212 14 C s 362 -4.875291 16 C s
Vector 166 Occ=0.000000D+00 E= 6.654994D-01
MO Center= 8.8D-01, -4.1D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.183626 12 C px 365 10.089769 16 C pz
227 9.895098 10 C px 306 9.225868 14 C py
90 8.753579 4 C s 187 -8.754435 8 C s
307 -7.744260 14 C pz 364 -6.555507 16 C py
335 -6.013206 15 C py 159 -5.640869 7 C px
Vector 167 Occ=0.000000D+00 E= 6.670669D-01
MO Center= -4.1D-01, -6.1D-02, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.181275 1 Cl s 226 -21.567629 10 C s
265 -21.579827 12 C s 51 19.811216 2 C s
52 19.489763 2 C px 227 9.895936 10 C px
266 9.944397 12 C px 329 7.474940 15 C s
6 -7.422939 1 Cl s 54 6.005072 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.740975D-01
MO Center= 4.4D-01, 4.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.115716 10 C s 261 -10.112379 12 C s
228 9.646083 10 C py 268 9.656163 12 C pz
300 5.926950 14 C s 358 -5.927966 16 C s
245 -5.147408 11 H s 284 5.146647 13 H s
244 -4.936946 11 H s 283 4.937155 13 H s
Vector 169 Occ=0.000000D+00 E= 6.806692D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.524308 6 C s 158 16.531646 7 C s
329 13.806787 15 C s 51 -11.733207 2 C s
334 8.519173 15 C px 125 -7.610444 6 C s
154 -7.613686 7 C s 159 7.210652 7 C px
130 7.038756 6 C px 86 -6.763499 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931561D-01
MO Center= 4.2D-01, 4.2D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.783050 8 C py 93 12.674728 4 C pz
222 -10.477989 10 C s 261 10.479846 12 C s
109 6.986866 5 H s 206 -6.985741 9 H s
268 -6.661670 12 C pz 159 6.425806 7 C px
130 -6.360041 6 C px 227 6.008421 10 C px
Vector 171 Occ=0.000000D+00 E= 6.990926D-01
MO Center= 1.7D-01, -3.5D-02, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.501249 12 C pz 228 17.834396 10 C py
93 -12.841741 4 C pz 189 -12.194850 8 C py
159 11.539566 7 C px 130 -11.263818 6 C px
245 -7.935974 11 H s 284 7.939653 13 H s
222 7.745547 10 C s 261 -7.764270 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008043D-01
MO Center= 1.4D+00, -1.9D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.455201 6 C s 158 -18.456295 7 C s
51 16.978004 2 C s 334 -14.284534 15 C px
333 9.493269 15 C s 363 7.419682 16 C px
305 7.289757 14 C px 450 -6.914384 24 H s
93 6.483118 4 C pz 227 -6.440657 10 C px
Vector 173 Occ=0.000000D+00 E= 7.044131D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.469314 2 C s 226 -33.717786 10 C s
265 -33.716120 12 C s 333 32.459061 15 C s
22 -20.526455 1 Cl s 129 -17.114208 6 C s
158 -17.114871 7 C s 54 13.836901 2 C pz
334 -12.998354 15 C px 53 -12.556282 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131447D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.442230 6 C px 159 -13.449829 7 C px
304 12.307487 14 C s 362 -12.310199 16 C s
90 12.023455 4 C s 187 -12.015607 8 C s
300 9.564431 14 C s 358 -9.565026 16 C s
267 8.831248 12 C py 229 8.349251 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.185975D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.509001 15 C s 47 -17.186745 2 C s
226 -15.150950 10 C s 265 -15.145974 12 C s
129 11.791153 6 C s 158 11.786324 7 C s
86 10.671055 4 C s 183 10.676430 8 C s
189 6.829127 8 C py 329 -6.779706 15 C s
Vector 176 Occ=0.000000D+00 E= 7.207600D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.284971 2 C s 226 -18.931339 10 C s
265 -18.936605 12 C s 333 14.779900 15 C s
22 -11.942307 1 Cl s 268 -11.034702 12 C pz
228 10.674468 10 C py 329 10.026395 15 C s
54 9.691410 2 C pz 53 -8.726741 2 C py
Vector 177 Occ=0.000000D+00 E= 7.275081D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.422012 2 C s 129 -16.602191 6 C s
158 -16.596922 7 C s 90 14.988945 4 C s
187 14.992589 8 C s 222 13.265159 10 C s
261 13.262370 12 C s 226 -11.057623 10 C s
265 -11.064250 12 C s 93 10.859119 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333245D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.758464 14 C s 362 -28.762772 16 C s
90 19.640951 4 C s 187 -19.632990 8 C s
129 17.776348 6 C s 158 -17.774440 7 C s
226 -16.304258 10 C s 265 16.284856 12 C s
92 9.870787 4 C py 189 9.279229 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490828D-01
MO Center= 9.5D-02, 1.5D-02, -2.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.525432 4 C s 183 -15.492479 8 C s
266 4.556232 12 C px 227 -4.485226 10 C px
154 4.129906 7 C s 358 -3.941116 16 C s
362 3.936228 16 C s 82 -3.892044 4 C s
300 3.910744 14 C s 125 -3.890353 6 C s
Vector 180 Occ=0.000000D+00 E= 7.497322D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.011227 2 C s 222 14.034548 10 C s
261 13.997518 12 C s 226 -12.361460 10 C s
265 -12.368142 12 C s 52 11.849353 2 C px
22 11.753006 1 Cl s 125 7.687406 6 C s
154 7.557440 7 C s 51 6.782266 2 C s
Vector 181 Occ=0.000000D+00 E= 7.652392D-01
MO Center= -1.1D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.716853 4 C s 183 -18.708089 8 C s
304 -11.628405 14 C s 362 11.620760 16 C s
222 -7.816750 10 C s 261 7.838320 12 C s
90 -5.611488 4 C s 187 5.617837 8 C s
92 -5.503153 4 C py 300 -5.523685 14 C s
Vector 182 Occ=0.000000D+00 E= 7.695047D-01
MO Center= 4.7D-01, -5.3D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.845273 2 C s 333 17.267414 15 C s
329 -11.160477 15 C s 86 -9.904663 4 C s
183 -9.921963 8 C s 52 -6.623796 2 C px
226 -6.219773 10 C s 265 -6.233397 12 C s
22 -5.937351 1 Cl s 43 -5.658942 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828425D-01
MO Center= 1.3D-01, 8.4D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.369776 1 Cl s 52 10.607132 2 C px
86 -8.896358 4 C s 183 -8.893083 8 C s
333 -8.629477 15 C s 300 -6.372338 14 C s
358 -6.381913 16 C s 268 5.494445 12 C pz
6 -4.930441 1 Cl s 228 -4.872610 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975680D-01
MO Center= 5.0D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.742869 2 C s 329 12.030144 15 C s
333 -10.536843 15 C s 86 10.162130 4 C s
183 10.160328 8 C s 125 -9.496835 6 C s
154 -9.495330 7 C s 47 6.944511 2 C s
226 -6.930901 10 C s 265 -6.932653 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042614D-01
MO Center= 3.7D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.441201 14 C s 358 -11.423780 16 C s
222 -9.987364 10 C s 261 9.992248 12 C s
125 -7.013927 6 C s 154 7.013071 7 C s
86 -5.539310 4 C s 183 5.539847 8 C s
93 4.984179 4 C pz 189 4.969644 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332462D-01
MO Center= 5.7D-01, 2.3D-02, -1.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.584527 4 C s 183 16.583801 8 C s
329 12.736968 15 C s 300 -8.562588 14 C s
358 -8.571650 16 C s 6 6.518827 1 Cl s
51 -6.421646 2 C s 222 -6.006139 10 C s
261 -5.996683 12 C s 125 -5.435678 6 C s
Vector 187 Occ=0.000000D+00 E= 8.505111D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.067051 10 C s 261 -14.089373 12 C s
125 13.083795 6 C s 154 -13.080375 7 C s
304 -4.619886 14 C s 362 4.616057 16 C s
86 4.456554 4 C s 183 -4.471114 8 C s
358 3.517044 16 C s 300 -3.493224 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606312D-01
MO Center= -5.8D-01, 4.9D-02, -8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.659110 15 C s 300 -8.285448 14 C s
358 -8.280291 16 C s 222 7.624775 10 C s
261 7.566005 12 C s 51 5.143557 2 C s
226 -4.787442 10 C s 265 -4.785285 12 C s
86 4.215714 4 C s 183 4.210892 8 C s
Vector 189 Occ=0.000000D+00 E= 8.739472D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.695980 6 C s 154 -19.699649 7 C s
86 -6.416550 4 C s 183 6.414678 8 C s
222 6.011082 10 C s 261 -6.014067 12 C s
121 -4.897341 6 C s 150 4.899425 7 C s
127 3.334981 6 C py 157 3.298947 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.918858D-01
MO Center= -7.8D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.219429 1 Cl s 52 14.191596 2 C px
129 8.726500 6 C s 158 8.722193 7 C s
51 -8.203493 2 C s 90 -5.802608 4 C s
187 -5.803492 8 C s 86 5.372274 4 C s
183 5.369686 8 C s 6 5.100932 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.111419D-01
MO Center= 1.1D-01, -5.4D-01, 6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.953316 6 C s 154 -12.954257 7 C s
222 8.858162 10 C s 261 -8.822257 12 C s
121 -3.554710 6 C s 150 3.559048 7 C s
88 3.099708 4 C py 186 2.895414 8 C pz
86 2.679635 4 C s 183 -2.650963 8 C s
Vector 192 Occ=0.000000D+00 E= 9.139953D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.200327 15 C s 300 -9.391393 14 C s
358 -9.387569 16 C s 261 4.690216 12 C s
222 4.615584 10 C s 47 3.530510 2 C s
325 -3.540754 15 C s 268 -3.382082 12 C pz
51 -3.294567 2 C s 228 3.147669 10 C py
Vector 193 Occ=0.000000D+00 E= 9.358361D-01
MO Center= 3.3D-01, -1.5D-02, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.414357 4 C s 183 -16.396644 8 C s
222 12.940774 10 C s 261 -12.949345 12 C s
129 5.829850 6 C s 158 -5.829538 7 C s
262 5.071116 12 C px 223 -5.013297 10 C px
226 -4.723495 10 C s 265 4.724035 12 C s
Vector 194 Occ=0.000000D+00 E= 9.402324D-01
MO Center= -4.0D-01, 2.5D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.762179 2 C s 86 -11.151216 4 C s
183 -11.181199 8 C s 6 -8.482293 1 Cl s
329 -6.635608 15 C s 222 6.115712 10 C s
261 6.127388 12 C s 52 -3.690239 2 C px
43 -3.079817 2 C s 5 2.925979 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.492209D-01
MO Center= 8.3D-01, -2.1D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.450978 10 C s 261 6.435051 12 C s
300 -5.231515 14 C s 358 -5.246693 16 C s
86 -4.245828 4 C s 183 -4.253070 8 C s
329 3.908689 15 C s 6 2.670116 1 Cl s
129 2.206316 6 C s 158 2.203188 7 C s
Vector 196 Occ=0.000000D+00 E= 9.501634D-01
MO Center= 8.1D-01, 1.6D-02, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -11.563701 4 C s 183 -11.562380 8 C s
329 10.813247 15 C s 47 10.547608 2 C s
300 -9.619423 14 C s 358 -9.628568 16 C s
333 -5.079150 15 C s 22 -5.010596 1 Cl s
90 4.204903 4 C s 187 4.203071 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669630D-01
MO Center= 7.5D-01, -2.0D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.468455 10 C s 261 -29.472168 12 C s
300 22.055244 14 C s 358 -22.042815 16 C s
125 7.634403 6 C s 154 -7.642177 7 C s
218 -6.732179 10 C s 257 6.732439 12 C s
226 -5.541055 10 C s 265 5.533198 12 C s
Vector 198 Occ=0.000000D+00 E= 9.881549D-01
MO Center= 1.0D+00, -1.6D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.358149 2 C s 86 -8.947591 4 C s
183 -8.961253 8 C s 51 -8.044022 2 C s
22 4.974032 1 Cl s 125 4.680482 6 C s
154 4.681726 7 C s 451 -3.137022 24 H s
90 -2.851623 4 C s 187 -2.856203 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003930D+00
MO Center= -3.2D-01, -1.9D-02, 8.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.752629 4 C s 183 15.762275 8 C s
51 12.591943 2 C s 47 -9.462799 2 C s
226 -9.407005 10 C s 265 -9.410137 12 C s
329 8.440079 15 C s 333 7.343693 15 C s
6 -5.141719 1 Cl s 125 -5.009390 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014818D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.768182 10 C s 261 -13.764590 12 C s
125 9.610001 6 C s 154 -9.607660 7 C s
86 -9.055778 4 C s 183 9.036613 8 C s
268 5.172630 12 C pz 228 4.869839 10 C py
300 4.564432 14 C s 358 -4.570987 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044251D+00
MO Center= 7.4D-01, -2.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.182840 14 C s 358 9.172847 16 C s
226 -7.535474 10 C s 265 -7.533093 12 C s
22 6.897190 1 Cl s 125 5.537260 6 C s
154 5.548953 7 C s 129 5.062025 6 C s
158 5.057236 7 C s 47 4.986863 2 C s
Vector 202 Occ=0.000000D+00 E= 1.049686D+00
MO Center= -1.4D-01, -1.3D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.529034 2 C s 51 10.343208 2 C s
6 -7.438946 1 Cl s 226 -7.340251 10 C s
265 -7.339007 12 C s 86 -6.964368 4 C s
183 -6.975113 8 C s 333 5.050162 15 C s
22 -4.575495 1 Cl s 125 -4.093402 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098877D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.957188 4 C s 183 -17.961982 8 C s
125 -12.029111 6 C s 154 12.030248 7 C s
222 11.252222 10 C s 261 -11.247841 12 C s
304 -8.037315 14 C s 362 8.037941 16 C s
185 4.967920 8 C py 89 4.925737 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105839D+00
MO Center= 4.9D-01, 4.2D-02, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.127794 10 C s 265 11.145019 12 C s
51 -9.734835 2 C s 86 6.454218 4 C s
183 6.329560 8 C s 261 -6.024324 12 C s
222 -5.911178 10 C s 47 -5.865971 2 C s
52 -5.271976 2 C px 266 -4.509328 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107618D+00
MO Center= 9.8D-01, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.195406 15 C s 51 5.168112 2 C s
47 -3.477634 2 C s 226 -3.192313 10 C s
265 -3.192730 12 C s 451 -3.098755 24 H s
54 2.984067 2 C pz 53 -2.638407 2 C py
70 2.600365 3 H s 333 2.357587 15 C s
Vector 206 Occ=0.000000D+00 E= 1.110630D+00
MO Center= 8.7D-01, -5.3D-02, 9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.884851 10 C s 261 -31.869263 12 C s
86 30.055410 4 C s 183 -30.075743 8 C s
125 -18.364742 6 C s 154 18.379146 7 C s
304 -14.244784 14 C s 362 14.242821 16 C s
300 10.890960 14 C s 358 -10.877039 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131740D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.630764 14 C s 358 -9.610569 16 C s
222 6.706833 10 C s 261 -6.713357 12 C s
304 -5.502183 14 C s 362 5.500166 16 C s
93 -3.925779 4 C pz 262 -3.929376 12 C px
223 3.857969 10 C px 189 -3.829406 8 C py
Vector 208 Occ=0.000000D+00 E= 1.138034D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.974589 15 C s 300 9.533715 14 C s
358 9.566773 16 C s 125 6.913521 6 C s
154 6.879488 7 C s 22 2.862629 1 Cl s
325 2.631784 15 C s 222 -2.368451 10 C s
261 -2.332974 12 C s 121 -2.315145 6 C s
Vector 209 Occ=0.000000D+00 E= 1.156937D+00
MO Center= 8.0D-01, -4.3D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.232832 6 C s 154 -13.233718 7 C s
86 -9.220358 4 C s 183 9.209593 8 C s
89 -4.557757 4 C pz 185 -4.556189 8 C py
157 3.700922 7 C pz 304 3.576298 14 C s
362 -3.570667 16 C s 127 3.551637 6 C py
Vector 210 Occ=0.000000D+00 E= 1.161119D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.938991 2 C s 226 -8.864478 10 C s
265 -8.860529 12 C s 333 4.345579 15 C s
54 3.293802 2 C pz 266 3.137304 12 C px
227 3.100510 10 C px 47 -2.928537 2 C s
53 -2.831700 2 C py 90 2.825058 4 C s
Vector 211 Occ=0.000000D+00 E= 1.175945D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.707280 14 C s 358 8.708168 16 C s
47 7.447683 2 C s 222 -4.104074 10 C s
261 -4.101933 12 C s 329 -3.851405 15 C s
125 -3.273651 6 C s 154 -3.282138 7 C s
226 -3.115786 10 C s 265 -3.119720 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188517D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.963886 10 C px 262 -3.841234 12 C px
155 -3.634787 7 C px 126 3.522870 6 C px
267 3.194705 12 C py 87 -3.086822 4 C px
184 3.080702 8 C px 128 3.010749 6 C pz
229 3.003199 10 C pz 156 2.854025 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192141D+00
MO Center= 9.6D-01, -1.6D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.026797 10 C s 261 -15.037876 12 C s
125 -11.840831 6 C s 154 11.834216 7 C s
86 11.768724 4 C s 183 -11.756767 8 C s
300 11.125993 14 C s 358 -11.123469 16 C s
304 -6.505290 14 C s 362 6.506492 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204285D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.760642 2 C s 226 -12.135764 10 C s
265 -12.142692 12 C s 86 -8.622457 4 C s
183 -8.606123 8 C s 333 6.736522 15 C s
300 5.416679 14 C s 358 5.433139 16 C s
261 5.262082 12 C s 222 5.219649 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218507D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.551789 10 C s 261 -23.547246 12 C s
86 14.836105 4 C s 183 -14.845959 8 C s
300 12.943657 14 C s 358 -12.924961 16 C s
125 -9.212223 6 C s 154 9.213675 7 C s
304 -7.762568 14 C s 362 7.757856 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230780D+00
MO Center= 8.4D-01, 1.0D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.823960 7 C s 125 7.740492 6 C s
158 3.810415 7 C s 362 3.800255 16 C s
129 -3.752231 6 C s 222 3.763013 10 C s
304 -3.760182 14 C s 300 -3.468071 14 C s
261 -3.424378 12 C s 90 -3.378071 4 C s
Vector 217 Occ=0.000000D+00 E= 1.230939D+00
MO Center= 1.7D+00, -5.8D-02, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.305862 2 C s 358 10.242786 16 C s
300 10.103488 14 C s 265 -8.629541 12 C s
47 -8.514437 2 C s 226 -8.528683 10 C s
333 7.703730 15 C s 261 -7.595396 12 C s
222 -7.415952 10 C s 183 5.075705 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231815D+00
MO Center= 7.2D-01, -1.6D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.496301 4 C s 183 15.510221 8 C s
51 12.448940 2 C s 222 -11.642440 10 C s
261 -11.613041 12 C s 300 7.446178 14 C s
358 7.460272 16 C s 333 6.105001 15 C s
226 -5.537328 10 C s 265 -5.540075 12 C s
Vector 219 Occ=0.000000D+00 E= 1.244104D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.556550 15 C s 47 7.125997 2 C s
300 -6.477097 14 C s 358 -6.473903 16 C s
51 -4.940762 2 C s 332 -4.214643 15 C pz
331 3.728541 15 C py 451 -3.459897 24 H s
261 2.980944 12 C s 222 2.906572 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245242D+00
MO Center= 6.4D-01, -3.7D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.439068 6 C s 154 15.449433 7 C s
86 14.761887 4 C s 183 -14.775628 8 C s
304 -6.472691 14 C s 362 6.486715 16 C s
222 6.095014 10 C s 261 -6.075764 12 C s
266 5.205956 12 C px 227 -5.132805 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255968D+00
MO Center= 2.2D-01, -3.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.344912 6 C s 154 -15.350904 7 C s
222 -8.700243 10 C s 261 8.704392 12 C s
127 6.226035 6 C py 157 6.088158 7 C pz
86 -5.997598 4 C s 183 5.998756 8 C s
304 3.904416 14 C s 362 -3.905858 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261961D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.281927 10 C s 261 -18.177554 12 C s
300 8.465416 14 C s 154 -8.325787 7 C s
358 -8.338673 16 C s 125 8.237498 6 C s
183 6.185487 8 C s 86 -6.043358 4 C s
224 -5.087656 10 C py 187 -4.998220 8 C s
Vector 223 Occ=0.000000D+00 E= 1.262484D+00
MO Center= 7.0D-01, -1.3D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.389578 15 C s 51 7.006656 2 C s
22 -5.773683 1 Cl s 333 5.136386 15 C s
52 -4.231736 2 C px 54 3.839433 2 C pz
226 -3.827478 10 C s 265 -3.639086 12 C s
53 -3.526732 2 C py 6 -3.342138 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279950D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.311624 4 C s 183 9.302231 8 C s
129 -6.716333 6 C s 158 -6.717189 7 C s
333 5.138446 15 C s 125 -4.377503 6 C s
154 -4.360414 7 C s 89 3.750305 4 C pz
185 -3.692924 8 C py 334 -3.564910 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294100D+00
MO Center= 7.4D-01, 4.6D-03, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.490732 14 C s 358 -6.498774 16 C s
125 6.268736 6 C s 154 -6.279675 7 C s
222 4.959396 10 C s 261 -4.953915 12 C s
304 -4.227379 14 C s 362 4.225938 16 C s
86 2.666967 4 C s 183 -2.653759 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300221D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.448762 2 C s 86 -8.219738 4 C s
183 -8.217615 8 C s 50 5.365922 2 C pz
48 4.600626 2 C px 49 -4.531449 2 C py
125 4.498277 6 C s 154 4.477962 7 C s
43 -4.110472 2 C s 185 3.343680 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313708D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.302429 2 C s 226 -10.437263 10 C s
265 -10.434407 12 C s 47 6.565319 2 C s
129 -6.543475 6 C s 158 -6.546545 7 C s
90 5.998993 4 C s 187 5.994262 8 C s
329 4.754495 15 C s 266 4.692084 12 C px
Vector 228 Occ=0.000000D+00 E= 1.320072D+00
MO Center= 1.2D+00, 3.1D-03, 4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.000480 10 C s 261 -8.983508 12 C s
263 -8.032665 12 C py 225 -7.898540 10 C pz
304 -7.813455 14 C s 362 7.811779 16 C s
86 5.494988 4 C s 183 -5.479297 8 C s
300 -4.852382 14 C s 358 4.836678 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326051D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.031144 14 C s 358 9.008365 16 C s
51 8.424844 2 C s 226 -6.247485 10 C s
265 -6.250109 12 C s 329 -5.084506 15 C s
301 -4.278278 14 C px 359 -4.282790 16 C px
47 -3.971800 2 C s 125 3.892692 6 C s
Vector 230 Occ=0.000000D+00 E= 1.327178D+00
MO Center= 9.4D-01, -2.0D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.155958 14 C s 358 -6.181712 16 C s
86 5.595206 4 C s 183 -5.588965 8 C s
304 -5.177172 14 C s 362 5.183386 16 C s
222 4.746274 10 C s 261 -4.741832 12 C s
184 -3.911896 8 C px 87 3.809269 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344164D+00
MO Center= 6.9D-01, -7.2D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.931930 2 C s 226 -14.080263 10 C s
265 -14.075777 12 C s 333 14.135040 15 C s
329 12.839798 15 C s 47 9.457568 2 C s
22 -8.314582 1 Cl s 52 -6.709118 2 C px
300 -6.443553 14 C s 358 -6.433380 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354678D+00
MO Center= 7.2D-01, 5.9D-02, -3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.438373 2 C s 226 -10.788400 10 C s
265 -10.784785 12 C s 51 6.523796 2 C s
125 -4.544873 6 C s 154 -4.538129 7 C s
48 4.216144 2 C px 52 3.841796 2 C px
22 3.791576 1 Cl s 333 3.694805 15 C s
Vector 233 Occ=0.000000D+00 E= 1.357874D+00
MO Center= -2.1D-01, -3.9D-02, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.452424 4 C s 183 -16.458590 8 C s
300 -8.414653 14 C s 358 8.415738 16 C s
189 5.248643 8 C py 93 5.116466 4 C pz
223 -5.015460 10 C px 262 4.914997 12 C px
49 4.600352 2 C py 128 4.265414 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360192D+00
MO Center= 2.1D-01, -7.1D-02, 9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.616798 4 C s 183 -3.611097 8 C s
300 -3.614460 14 C s 358 3.618416 16 C s
224 -3.109262 10 C py 262 3.017274 12 C px
361 -2.959641 16 C pz 223 -2.834573 10 C px
302 -2.832831 14 C py 264 -2.773782 12 C pz
Vector 235 Occ=0.000000D+00 E= 1.378471D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 29.001003 2 C s 51 -17.418755 2 C s
129 8.592966 6 C s 158 8.596963 7 C s
43 -8.443259 2 C s 86 -5.312989 4 C s
183 -5.307925 8 C s 90 -4.945053 4 C s
187 -4.942093 8 C s 64 -4.857252 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386158D+00
MO Center= 9.1D-01, -2.4D-03, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.129348 2 C s 300 -11.680122 14 C s
358 -11.660933 16 C s 329 9.793316 15 C s
51 7.408458 2 C s 183 -6.064387 8 C s
86 -6.000086 4 C s 129 -5.912277 6 C s
158 -5.920281 7 C s 48 4.840089 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390222D+00
MO Center= 6.3D-01, -2.5D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.844325 4 C s 183 -17.801674 8 C s
222 17.842259 10 C s 261 -17.865249 12 C s
304 -13.473708 14 C s 362 13.467997 16 C s
224 -6.673202 10 C py 159 -6.386543 7 C px
130 6.345279 6 C px 264 -6.374288 12 C pz
Vector 238 Occ=0.000000D+00 E= 1.394459D+00
MO Center= 3.7D-01, -3.6D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.714843 15 C s 300 -9.951602 14 C s
358 -9.968064 16 C s 125 -8.814194 6 C s
154 -8.823313 7 C s 183 7.505198 8 C s
86 7.453180 4 C s 226 -6.393431 10 C s
265 -6.392088 12 C s 333 5.931220 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404563D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.025024 4 C s 183 -14.022573 8 C s
304 -11.522687 14 C s 362 11.525083 16 C s
90 -8.298762 4 C s 187 8.297954 8 C s
125 -7.105972 6 C s 154 7.091432 7 C s
300 -6.837396 14 C s 358 6.815526 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418893D+00
MO Center= 8.3D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.747274 4 C s 183 5.673697 8 C s
329 5.201174 15 C s 47 -5.027026 2 C s
51 -3.482758 2 C s 129 3.056060 6 C s
158 3.049689 7 C s 332 -3.034990 15 C pz
154 -2.837790 7 C s 125 -2.657205 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419785D+00
MO Center= 8.0D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.706154 6 C s 154 -10.655898 7 C s
186 4.869885 8 C pz 88 4.836986 4 C py
183 -4.609808 8 C s 86 4.522962 4 C s
155 -3.205951 7 C px 126 3.164936 6 C px
261 -3.071668 12 C s 222 3.056322 10 C s
Vector 242 Occ=0.000000D+00 E= 1.433750D+00
MO Center= 5.3D-01, -9.2D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.535312 10 C s 261 -10.531408 12 C s
86 -6.395840 4 C s 183 6.409264 8 C s
125 -5.751035 6 C s 154 5.728818 7 C s
88 -5.284719 4 C py 300 5.211352 14 C s
358 -5.224361 16 C s 186 -5.053183 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437407D+00
MO Center= 7.5D-01, -7.5D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.520654 1 Cl s 52 6.201820 2 C px
125 4.675105 6 C s 154 4.692010 7 C s
329 -3.995854 15 C s 226 -3.632764 10 C s
265 -3.621630 12 C s 300 3.328849 14 C s
358 3.316189 16 C s 129 2.265824 6 C s
Vector 244 Occ=0.000000D+00 E= 1.440166D+00
MO Center= 5.6D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.958291 2 C s 125 -5.968205 6 C s
154 -5.965333 7 C s 300 4.448542 14 C s
358 4.443830 16 C s 329 -3.181021 15 C s
43 3.093593 2 C s 47 -3.003350 2 C s
89 2.748331 4 C pz 451 2.528699 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451223D+00
MO Center= 7.7D-01, -5.5D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.114091 15 C s 86 11.331699 4 C s
183 11.338819 8 C s 47 -5.746333 2 C s
334 -5.334524 15 C px 222 -5.188996 10 C s
261 -5.204947 12 C s 226 4.965518 10 C s
265 4.966122 12 C s 330 -4.319134 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452235D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.889904 14 C s 358 8.861943 16 C s
125 8.368352 6 C s 154 -8.386231 7 C s
157 4.218033 7 C pz 127 3.967495 6 C py
87 3.475972 4 C px 184 -3.443713 8 C px
222 -3.196205 10 C s 261 3.136919 12 C s
Vector 247 Occ=0.000000D+00 E= 1.463573D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.607216 12 C px 227 6.516734 10 C px
92 5.764418 4 C py 190 5.685687 8 C pz
365 5.589257 16 C pz 125 5.429987 6 C s
154 -5.434145 7 C s 306 5.239856 14 C py
90 4.430186 4 C s 187 -4.428958 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474356D+00
MO Center= 3.2D-01, -5.2D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.794978 6 C s 154 -9.781434 7 C s
159 -7.542875 7 C px 130 7.442310 6 C px
91 -5.487547 4 C px 188 5.413913 8 C px
228 -4.281171 10 C py 268 -4.187009 12 C pz
380 -3.676474 17 H s 400 3.670629 19 H s
Vector 249 Occ=0.000000D+00 E= 1.478861D+00
MO Center= 8.1D-01, -1.6D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.846031 2 C s 333 9.852597 15 C s
52 -6.865626 2 C px 22 -5.871812 1 Cl s
154 5.590145 7 C s 125 5.531614 6 C s
222 -5.090323 10 C s 261 -5.072544 12 C s
329 -4.800014 15 C s 334 -4.531983 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488861D+00
MO Center= 4.0D-01, -1.6D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.754920 2 C s 333 12.562443 15 C s
226 -11.702678 10 C s 265 -11.702171 12 C s
47 11.015717 2 C s 329 8.942398 15 C s
22 -5.391917 1 Cl s 54 4.327601 2 C pz
222 -4.339078 10 C s 261 -4.335595 12 C s
Vector 251 Occ=0.000000D+00 E= 1.494719D+00
MO Center= 4.0D-01, -5.1D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.907261 6 C s 154 -25.892379 7 C s
222 16.161024 10 C s 261 -16.184779 12 C s
300 -14.927568 14 C s 358 14.899372 16 C s
121 -6.368059 6 C s 150 6.357796 7 C s
296 4.922072 14 C s 354 -4.910403 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495340D+00
MO Center= 6.0D-01, -1.2D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.450345 4 C s 183 14.487846 8 C s
222 -11.014011 10 C s 261 -10.894435 12 C s
47 -10.679639 2 C s 129 -7.234826 6 C s
158 -7.243776 7 C s 51 7.024408 2 C s
329 -3.703622 15 C s 333 3.432957 15 C s
Vector 253 Occ=0.000000D+00 E= 1.502414D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.452019 10 C s 261 -16.483689 12 C s
125 9.468817 6 C s 154 -9.447466 7 C s
86 9.066009 4 C s 183 -8.967201 8 C s
304 -8.544528 14 C s 362 8.562014 16 C s
224 -6.276872 10 C py 264 -6.071701 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504852D+00
MO Center= 8.7D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.069819 2 C s 22 -8.145084 1 Cl s
226 -7.924298 10 C s 265 -7.920408 12 C s
333 7.324486 15 C s 90 6.139888 4 C s
187 6.139691 8 C s 129 -5.765756 6 C s
158 -5.760258 7 C s 47 -5.138325 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516967D+00
MO Center= 3.8D-01, -1.3D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.542455 15 C s 300 -10.054620 14 C s
358 -10.069412 16 C s 261 9.478554 12 C s
222 9.429723 10 C s 329 7.752269 15 C s
266 -4.044353 12 C px 227 -4.005936 10 C px
52 -3.900354 2 C px 304 3.711619 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518596D+00
MO Center= 2.9D-01, -3.1D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.653079 10 C s 261 -9.628051 12 C s
262 5.442825 12 C px 223 -5.293000 10 C px
304 -4.969321 14 C s 362 4.982604 16 C s
86 4.624823 4 C s 183 -4.606833 8 C s
159 -3.710461 7 C px 92 -3.639271 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537088D+00
MO Center= 8.0D-01, 1.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.252219 4 C s 183 12.277981 8 C s
300 -8.659002 14 C s 358 -8.671823 16 C s
51 -7.562641 2 C s 47 6.885237 2 C s
329 6.352347 15 C s 22 5.955173 1 Cl s
52 4.529984 2 C px 54 -4.533232 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.551612D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.939187 10 C s 261 -14.878322 12 C s
86 7.179702 4 C s 183 -7.177942 8 C s
304 -6.768509 14 C s 362 6.758977 16 C s
185 3.301978 8 C py 89 3.236206 4 C pz
300 3.172902 14 C s 358 -3.188444 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555319D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.608919 2 C s 226 -11.131778 10 C s
265 -11.127021 12 C s 222 11.001092 10 C s
261 11.046578 12 C s 329 11.043607 15 C s
22 -9.499753 1 Cl s 333 7.203167 15 C s
52 -6.408178 2 C px 268 -6.281705 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560719D+00
MO Center= 6.0D-01, -1.7D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.004425 2 C s 47 8.847505 2 C s
52 7.073351 2 C px 129 -6.373551 6 C s
158 -6.372816 7 C s 226 -6.086725 10 C s
265 -6.090247 12 C s 329 -5.933734 15 C s
90 4.884574 4 C s 187 4.886344 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566187D+00
MO Center= 1.2D+00, -2.2D-03, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.626551 10 C s 261 -16.643546 12 C s
125 14.371770 6 C s 154 -14.367492 7 C s
226 -7.268493 10 C s 265 7.279357 12 C s
90 7.030296 4 C s 187 -7.028989 8 C s
300 6.673242 14 C s 358 -6.669155 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574344D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.856078 2 C s 129 -9.697055 6 C s
158 -9.697620 7 C s 333 9.215874 15 C s
334 -9.053551 15 C px 86 -5.897650 4 C s
183 -5.900319 8 C s 47 5.272848 2 C s
22 -5.108467 1 Cl s 125 -4.559720 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590438D+00
MO Center= 5.6D-01, -1.5D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.283621 1 Cl s 86 -8.291573 4 C s
183 -8.304594 8 C s 52 8.148559 2 C px
47 -7.991783 2 C s 333 -6.859350 15 C s
334 6.088937 15 C px 43 4.954504 2 C s
129 4.893361 6 C s 158 4.885910 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597754D+00
MO Center= 1.4D+00, 2.1D-02, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.434385 6 C s 154 -8.431116 7 C s
268 -7.019024 12 C pz 228 -6.955866 10 C py
129 -5.065719 6 C s 158 5.063129 7 C s
300 -5.038926 14 C s 358 5.042427 16 C s
90 -4.877901 4 C s 187 4.882141 8 C s
Vector 265 Occ=0.000000D+00 E= 1.609603D+00
MO Center= 3.0D-01, -3.1D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.860627 4 C s 183 -16.849236 8 C s
47 16.300624 2 C s 300 6.580534 14 C s
358 6.584417 16 C s 329 -6.515293 15 C s
88 -4.212470 4 C py 82 4.021635 4 C s
179 4.019752 8 C s 51 -3.836220 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622656D+00
MO Center= 6.2D-01, 5.1D-02, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.815648 15 C s 300 -11.000154 14 C s
358 -11.007353 16 C s 125 -7.573957 6 C s
154 -7.580502 7 C s 129 -7.119181 6 C s
158 -7.132683 7 C s 51 6.022970 2 C s
325 -4.084729 15 C s 268 4.039369 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.624041D+00
MO Center= 6.8D-01, -5.7D-02, 9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.613316 10 C s 261 -12.610940 12 C s
304 -8.742199 14 C s 362 8.743430 16 C s
86 8.274681 4 C s 183 -8.298917 8 C s
125 -3.739304 6 C s 154 3.738278 7 C s
262 3.203240 12 C px 223 -3.152636 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628502D+00
MO Center= -1.1D-01, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.315604 8 C py 304 7.229972 14 C s
362 -7.229204 16 C s 93 6.958208 4 C pz
129 6.403425 6 C s 158 -6.384432 7 C s
90 6.053599 4 C s 187 -6.065501 8 C s
226 -6.035159 10 C s 265 6.029123 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638524D+00
MO Center= 6.9D-01, -1.9D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.933119 4 C s 183 13.926653 8 C s
47 -12.506905 2 C s 333 10.962605 15 C s
226 -6.720310 10 C s 265 -6.724473 12 C s
329 -5.412903 15 C s 51 4.309898 2 C s
43 3.994679 2 C s 48 -3.856615 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655617D+00
MO Center= 2.2D-01, -5.5D-02, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.501831 4 C s 183 -15.525370 8 C s
125 -11.256883 6 C s 154 11.258028 7 C s
222 -9.383654 10 C s 261 9.381334 12 C s
189 -6.267175 8 C py 93 -6.084903 4 C pz
264 4.940028 12 C pz 224 4.385541 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660400D+00
MO Center= 1.5D+00, -4.6D-01, 5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.704829 2 C s 86 -9.461154 4 C s
183 -9.389050 8 C s 22 4.926812 1 Cl s
52 4.806670 2 C px 329 4.478088 15 C s
51 -4.451883 2 C s 129 3.663930 6 C s
158 3.680925 7 C s 333 3.427228 15 C s
Vector 272 Occ=0.000000D+00 E= 1.669088D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.272065 10 C s 261 -28.280432 12 C s
86 22.511199 4 C s 183 -22.513629 8 C s
304 -10.904815 14 C s 362 10.907031 16 C s
224 -6.085176 10 C py 218 -6.028992 10 C s
257 6.030161 12 C s 262 5.889858 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673370D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.690001 15 C s 329 8.924477 15 C s
226 -8.095055 10 C s 265 -8.093328 12 C s
86 7.224024 4 C s 183 7.228691 8 C s
129 4.621129 6 C s 158 4.617418 7 C s
300 -3.928849 14 C s 358 -3.943247 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700605D+00
MO Center= 5.4D-01, 1.5D-02, 9.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.629197 15 C s 47 11.244858 2 C s
358 -11.005948 16 C s 300 -10.881470 14 C s
226 10.765520 10 C s 265 10.812157 12 C s
51 -8.176740 2 C s 125 -7.967103 6 C s
154 -7.946594 7 C s 333 -7.691779 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703505D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.933719 10 C s 261 -27.969640 12 C s
300 15.006085 14 C s 358 -14.909765 16 C s
86 8.254069 4 C s 183 -8.252745 8 C s
268 6.844777 12 C pz 227 -6.052218 10 C px
228 6.066259 10 C py 218 -5.992959 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709257D+00
MO Center= -5.4D-02, -9.0D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.807242 4 C s 183 15.820213 8 C s
329 9.134544 15 C s 22 7.248011 1 Cl s
47 -6.853803 2 C s 52 6.471108 2 C px
333 -5.047735 15 C s 82 -4.002572 4 C s
179 -4.004024 8 C s 325 -4.010551 15 C s
Vector 277 Occ=0.000000D+00 E= 1.730685D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.875030 14 C s 362 -10.878342 16 C s
222 -7.673217 10 C s 261 7.685134 12 C s
90 6.026915 4 C s 187 -6.019944 8 C s
125 4.090227 6 C s 154 -4.087867 7 C s
129 3.721166 6 C s 158 -3.730979 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740589D+00
MO Center= 4.8D-01, -7.8D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.297289 6 C s 154 -11.298151 7 C s
222 -10.789826 10 C s 261 10.773204 12 C s
304 6.944980 14 C s 362 -6.944065 16 C s
86 -5.789233 4 C s 183 5.809535 8 C s
263 4.553126 12 C py 225 4.388752 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782347D+00
MO Center= 3.0D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.789250 2 C s 329 -13.653179 15 C s
183 -11.006839 8 C s 86 -10.661728 4 C s
300 8.430868 14 C s 358 8.205549 16 C s
222 7.908784 10 C s 261 7.653901 12 C s
330 4.618697 15 C px 50 4.379141 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782920D+00
MO Center= 4.8D-01, -2.5D-02, 5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.736538 4 C s 183 -26.626411 8 C s
125 -21.595401 6 C s 154 21.633531 7 C s
222 18.990445 10 C s 261 -19.064361 12 C s
358 -17.575775 16 C s 300 17.460341 14 C s
304 -12.436768 14 C s 362 12.450720 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798165D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -19.578663 4 C s 183 -19.521283 8 C s
51 17.898947 2 C s 47 14.613133 2 C s
222 14.467359 10 C s 261 14.523223 12 C s
129 -8.694156 6 C s 158 -8.673830 7 C s
329 -6.223379 15 C s 226 -5.919278 10 C s
Vector 282 Occ=0.000000D+00 E= 1.815201D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.381390 10 C s 265 7.254958 12 C s
86 -6.696312 4 C s 333 -5.825990 15 C s
183 -5.629022 8 C s 51 -5.560813 2 C s
154 5.369567 7 C s 125 5.268328 6 C s
449 3.002316 24 H s 47 2.949217 2 C s
Vector 283 Occ=0.000000D+00 E= 1.815819D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -20.900341 8 C s 86 20.550058 4 C s
222 10.651462 10 C s 261 -10.602573 12 C s
304 -7.516618 14 C s 362 7.517560 16 C s
185 5.793116 8 C py 89 5.456257 4 C pz
179 5.227223 8 C s 82 -5.108611 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825206D+00
MO Center= 5.5D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.059836 4 C s 183 -38.033574 8 C s
125 -20.590892 6 C s 154 20.580719 7 C s
222 18.788952 10 C s 261 -18.808003 12 C s
304 -15.691360 14 C s 362 15.687429 16 C s
82 -10.507217 4 C s 179 10.499509 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844147D+00
MO Center= 8.0D-01, -2.2D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.564145 16 C s 300 9.238804 14 C s
183 -6.907829 8 C s 86 -6.587470 4 C s
329 -6.550130 15 C s 154 5.999566 7 C s
125 5.676410 6 C s 354 -4.085183 16 C s
296 -4.038515 14 C s 314 -3.758433 14 C dxx
Vector 286 Occ=0.000000D+00 E= 1.844633D+00
MO Center= 6.7D-01, -1.2D-02, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.006218 10 C s 261 -34.086533 12 C s
218 -11.795589 10 C s 257 11.829729 12 C s
264 -9.351881 12 C pz 224 -9.025526 10 C py
241 -7.920327 10 C dzz 278 7.745053 12 C dyy
280 7.719582 12 C dzz 86 -7.661423 4 C s
Vector 287 Occ=0.000000D+00 E= 1.854674D+00
MO Center= -9.6D-02, 1.5D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.226261 10 C s 261 22.159157 12 C s
47 15.202773 2 C s 86 -13.576224 4 C s
183 -13.591655 8 C s 300 -9.823727 14 C s
358 -9.838376 16 C s 6 9.093726 1 Cl s
218 -7.841346 10 C s 257 -7.821495 12 C s
Vector 288 Occ=0.000000D+00 E= 1.901215D+00
MO Center= 9.6D-01, -9.4D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.804797 15 C s 47 14.071536 2 C s
300 -13.957915 14 C s 358 -13.820200 16 C s
86 -9.932360 4 C s 183 -9.969858 8 C s
51 -9.337669 2 C s 154 6.319443 7 C s
125 6.156838 6 C s 6 5.472110 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904170D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.471953 10 C s 261 -21.500180 12 C s
125 15.775655 6 C s 154 -15.708208 7 C s
358 -15.695682 16 C s 300 15.597016 14 C s
296 -5.744968 14 C s 354 5.766026 16 C s
257 5.390247 12 C s 121 -5.354153 6 C s
Vector 290 Occ=0.000000D+00 E= 1.933226D+00
MO Center= 2.6D-01, 9.1D-02, -9.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.037461 15 C s 300 -18.229282 14 C s
358 -18.235735 16 C s 51 11.648096 2 C s
47 11.058476 2 C s 226 -8.927869 10 C s
265 -8.926699 12 C s 325 -8.857453 15 C s
6 -8.002259 1 Cl s 222 6.386495 10 C s
Vector 291 Occ=0.000000D+00 E= 1.959978D+00
MO Center= 8.4D-01, -3.8D-02, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.722644 10 C s 261 -34.734462 12 C s
86 12.885671 4 C s 183 -12.883100 8 C s
304 -11.583514 14 C s 362 11.580907 16 C s
218 -8.963672 10 C s 257 8.967491 12 C s
224 -7.506274 10 C py 264 -7.185186 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986562D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 29.052036 4 C s 183 29.051349 8 C s
47 -15.135675 2 C s 6 11.337531 1 Cl s
329 10.851614 15 C s 82 -10.366644 4 C s
179 -10.365276 8 C s 185 -6.776601 8 C py
200 -6.671654 8 C dyy 105 -6.544145 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003574D+00
MO Center= 4.2D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.219589 10 C s 261 -21.231880 12 C s
125 17.577330 6 C s 154 -17.583960 7 C s
300 10.012593 14 C s 358 -10.011094 16 C s
86 -9.701302 4 C s 183 9.741048 8 C s
224 -5.700069 10 C py 264 -5.581708 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017088D+00
MO Center= -8.8D-02, -5.6D-02, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.509047 4 C s 183 35.503342 8 C s
47 -13.421956 2 C s 82 -12.329533 4 C s
179 -12.327527 8 C s 222 -11.360238 10 C s
261 -11.321394 12 C s 185 -9.896399 8 C py
89 9.296876 4 C pz 125 -9.106919 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041656D+00
MO Center= 5.5D-02, -6.8D-02, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.979303 10 C s 261 -16.964269 12 C s
86 16.475919 4 C s 183 -16.512419 8 C s
125 -7.592533 6 C s 154 7.601087 7 C s
304 -7.603766 14 C s 362 7.603855 16 C s
185 6.249591 8 C py 89 5.894095 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087460D+00
MO Center= 4.9D-01, -9.3D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.136479 10 C s 261 19.179244 12 C s
226 -10.228368 10 C s 265 -10.235393 12 C s
218 -8.940189 10 C s 257 -8.948522 12 C s
51 7.325431 2 C s 22 6.368691 1 Cl s
280 -6.077126 12 C dzz 6 -5.962282 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126403D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.107729 4 C s 183 -45.089897 8 C s
125 -35.320957 6 C s 154 35.315997 7 C s
222 27.868039 10 C s 261 -27.858230 12 C s
304 -19.698617 14 C s 362 19.700103 16 C s
185 12.283566 8 C py 89 12.012311 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187304D+00
MO Center= 3.1D-01, -7.5D-02, 9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.790903 6 C s 154 -9.789889 7 C s
300 9.000851 14 C s 358 -8.996764 16 C s
107 5.275996 5 H s 204 -5.276127 9 H s
200 4.173544 8 C dyy 222 4.132417 10 C s
261 -4.139649 12 C s 282 -3.850507 13 H s
Vector 299 Occ=0.000000D+00 E= 2.416597D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.037348 4 C s 183 -10.035683 8 C s
222 6.670598 10 C s 261 -6.671848 12 C s
125 -3.594515 6 C s 154 3.595051 7 C s
185 3.494224 8 C py 304 -3.400877 14 C s
362 3.400941 16 C s 89 3.351295 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452735D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.803713 2 C s 51 -3.713984 2 C s
86 -2.684588 4 C s 183 -2.683235 8 C s
70 -2.637607 3 H s 22 2.611913 1 Cl s
54 -2.377221 2 C pz 43 -2.303838 2 C s
53 2.127868 2 C py 48 1.799008 2 C px
Vector 301 Occ=0.000000D+00 E= 2.508912D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.151532 2 C s 125 -4.048156 6 C s
154 -4.049431 7 C s 86 3.553832 4 C s
183 3.557117 8 C s 129 -2.443796 6 C s
158 -2.442959 7 C s 47 2.293444 2 C s
52 2.044378 2 C px 30 1.799308 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537870D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.459982 10 C s 261 -12.460063 12 C s
86 10.945043 4 C s 183 -10.944124 8 C s
125 5.822337 6 C s 154 -5.822667 7 C s
90 3.739961 4 C s 187 -3.739689 8 C s
129 3.510335 6 C s 158 -3.511939 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589644D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.720691 1 Cl s 52 7.714578 2 C px
129 4.703064 6 C s 158 4.703085 7 C s
51 -4.514224 2 C s 90 -2.936618 4 C s
187 -2.936542 8 C s 226 -2.659002 10 C s
265 -2.659026 12 C s 93 -2.205093 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667341D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.123842 4 C s 183 -8.123639 8 C s
185 3.605820 8 C py 89 3.498658 4 C pz
82 -2.889369 4 C s 179 2.889059 8 C s
304 -2.693612 14 C s 362 2.693516 16 C s
125 -1.993245 6 C s 154 1.994259 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736707D+00
MO Center= -1.5D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.519441 2 C s 51 5.606087 2 C s
333 5.424533 15 C s 86 -5.096456 4 C s
183 -5.096164 8 C s 226 -4.863125 10 C s
265 -4.863721 12 C s 22 -4.151170 1 Cl s
43 -3.366654 2 C s 50 2.955392 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814009D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.697284 1 Cl s 48 3.826081 2 C px
47 3.756920 2 C s 86 -2.185727 4 C s
183 -2.185674 8 C s 61 -1.811103 2 C dxx
43 -1.758096 2 C s 333 -1.626481 15 C s
16 1.538527 1 Cl px 50 1.478531 2 C pz
Vector 307 Occ=0.000000D+00 E= 2.829610D+00
MO Center= -7.4D-02, -1.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.144851 2 C s 86 -5.761340 4 C s
183 -5.764225 8 C s 329 4.272858 15 C s
6 -3.695767 1 Cl s 125 3.500964 6 C s
154 3.502601 7 C s 300 -3.150689 14 C s
358 -3.151587 16 C s 129 -2.524896 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867626D+00
MO Center= 1.4D-01, 6.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.592584 10 C s 261 -9.593730 12 C s
300 4.678938 14 C s 358 -4.679044 16 C s
304 -3.653488 14 C s 362 3.653224 16 C s
86 3.246428 4 C s 183 -3.248627 8 C s
125 1.875352 6 C s 154 -1.873565 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872887D+00
MO Center= 3.0D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.873996 15 C s 129 -3.512731 6 C s
158 -3.512430 7 C s 86 3.320807 4 C s
183 3.317166 8 C s 222 -2.994805 10 C s
261 -3.000245 12 C s 22 -2.595310 1 Cl s
52 -2.261183 2 C px 51 2.148714 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896919D+00
MO Center= 1.4D+00, -2.2D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.855050 2 C s 329 -5.413785 15 C s
333 5.094225 15 C s 226 -4.127805 10 C s
265 -4.128043 12 C s 6 -2.662212 1 Cl s
22 -2.490213 1 Cl s 68 2.402423 3 H s
449 2.141413 24 H s 50 1.756439 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916755D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.974214 14 C s 358 -2.974605 16 C s
86 -2.639632 4 C s 183 2.641881 8 C s
381 -1.935326 17 H s 401 1.934814 19 H s
185 -1.600225 8 C py 89 -1.546350 4 C pz
125 1.493569 6 C s 154 -1.495549 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931637D+00
MO Center= 6.4D-01, -3.8D-01, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.893924 4 C s 183 8.898295 8 C s
47 -5.178544 2 C s 329 4.066464 15 C s
125 -2.733152 6 C s 154 -2.736648 7 C s
222 -2.622805 10 C s 261 -2.617300 12 C s
333 -2.243970 15 C s 82 -2.075386 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975537D+00
MO Center= 8.7D-01, 2.9D-02, 2.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.996324 14 C s 358 -3.986129 16 C s
304 -2.661594 14 C s 362 2.658666 16 C s
267 -2.463837 12 C py 229 -2.381982 10 C pz
90 -2.354017 4 C s 187 2.355694 8 C s
222 -2.273411 10 C s 261 2.264196 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978059D+00
MO Center= 5.3D-01, -2.0D-02, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.852383 2 C s 333 2.756073 15 C s
48 2.446019 2 C px 222 2.244071 10 C s
261 2.248942 12 C s 68 -2.037863 3 H s
439 1.719419 23 H s 6 1.528718 1 Cl s
449 1.442005 24 H s 226 -1.374456 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007562D+00
MO Center= 9.2D-01, 3.6D-02, -1.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.693632 14 C s 358 7.697073 16 C s
222 -5.815422 10 C s 261 -5.818630 12 C s
86 5.636800 4 C s 183 5.639870 8 C s
51 3.645656 2 C s 329 -3.329766 15 C s
129 -2.804196 6 C s 158 -2.804320 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044373D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.383023 2 C s 86 -5.377580 4 C s
183 -5.401210 8 C s 333 -5.279464 15 C s
329 -3.878314 15 C s 222 3.335547 10 C s
261 3.336750 12 C s 449 -2.924850 24 H s
419 2.854886 21 H s 459 2.859681 25 H s
Vector 317 Occ=0.000000D+00 E= 3.059973D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.432735 4 C s 183 -8.429962 8 C s
125 -7.064794 6 C s 154 7.063023 7 C s
304 -4.928403 14 C s 362 4.930348 16 C s
222 -2.773124 10 C s 261 2.770421 12 C s
89 2.438995 4 C pz 185 2.385933 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083852D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.189521 4 C s 183 8.178220 8 C s
51 7.300267 2 C s 329 6.157066 15 C s
222 -5.496004 10 C s 261 -5.494251 12 C s
226 -4.345311 10 C s 265 -4.347808 12 C s
330 -4.020862 15 C px 333 3.824082 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101063D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.668443 14 C s 358 7.666844 16 C s
329 -6.892441 15 C s 222 -5.087392 10 C s
261 -5.089887 12 C s 86 4.162833 4 C s
183 4.161433 8 C s 301 -2.095476 14 C px
359 -2.056254 16 C px 129 -1.797891 6 C s
Vector 320 Occ=0.000000D+00 E= 3.130490D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.206545 14 C s 358 -4.179716 16 C s
126 -3.541822 6 C px 155 3.529100 7 C px
379 2.599640 17 H s 399 -2.585751 19 H s
183 2.397376 8 C s 86 -2.345466 4 C s
225 1.974682 10 C pz 263 1.884700 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132069D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.960129 2 C s 86 -4.900421 4 C s
183 -4.881945 8 C s 329 3.784366 15 C s
22 -3.252970 1 Cl s 158 -2.921554 7 C s
129 -2.905486 6 C s 358 -2.753963 16 C s
90 2.730025 4 C s 187 2.715224 8 C s
Vector 322 Occ=0.000000D+00 E= 3.154711D+00
MO Center= 5.6D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162371 4 C s 183 -5.157516 8 C s
125 -4.693836 6 C s 154 4.694619 7 C s
222 4.193095 10 C s 261 -4.192811 12 C s
243 -2.679813 11 H s 282 2.680661 13 H s
389 2.641365 18 H s 409 -2.641679 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178880D+00
MO Center= 1.1D+00, -4.3D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.596523 2 C s 329 8.447525 15 C s
333 5.937229 15 C s 22 -5.057809 1 Cl s
222 -4.194262 10 C s 261 -4.189644 12 C s
129 -4.030571 6 C s 158 -4.028121 7 C s
226 -3.753528 10 C s 265 -3.756489 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194429D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.630650 6 C s 154 -4.635590 7 C s
300 4.516538 14 C s 358 -4.528946 16 C s
302 4.459887 14 C py 361 4.385863 16 C pz
429 3.928046 22 H s 469 -3.926461 26 H s
86 -3.686316 4 C s 183 3.690395 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218250D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.652077 2 C s 226 -3.265342 10 C s
265 -3.265367 12 C s 22 -3.081359 1 Cl s
86 -3.094790 4 C s 183 -3.090256 8 C s
68 2.751319 3 H s 47 2.640626 2 C s
90 2.582333 4 C s 187 2.582049 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235287D+00
MO Center= 2.4D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.564053 6 C s 154 -6.557924 7 C s
86 -3.530982 4 C s 183 3.528561 8 C s
300 2.343572 14 C s 358 -2.338097 16 C s
222 -2.293570 10 C s 261 2.292815 12 C s
157 2.278676 7 C pz 127 2.169881 6 C py
Vector 327 Occ=0.000000D+00 E= 3.261149D+00
MO Center= 6.6D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.856191 14 C s 358 5.855063 16 C s
125 4.900847 6 C s 154 4.902236 7 C s
22 4.179634 1 Cl s 86 -3.759846 4 C s
183 -3.758086 8 C s 107 -3.102936 5 H s
204 -3.100310 9 H s 89 -2.853129 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.302373D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.400772 4 C s 183 2.411685 8 C s
300 -2.281033 14 C s 358 -2.281423 16 C s
107 2.094329 5 H s 204 2.099039 9 H s
47 2.047602 2 C s 51 2.051001 2 C s
82 -1.867385 4 C s 179 -1.871286 8 C s
Vector 329 Occ=0.000000D+00 E= 3.307222D+00
MO Center= 5.1D-01, -2.7D-02, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.489965 4 C s 183 7.469322 8 C s
222 -6.274088 10 C s 261 -6.276093 12 C s
51 5.991236 2 C s 300 4.645432 14 C s
358 4.649891 16 C s 47 -4.321530 2 C s
226 -4.292493 10 C s 265 -4.291551 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318754D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.378140 4 C s 183 -9.386637 8 C s
125 -8.886975 6 C s 154 8.886566 7 C s
185 4.305164 8 C py 89 4.136928 4 C pz
155 3.491776 7 C px 126 -3.412821 6 C px
300 -2.899767 14 C s 358 2.894801 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341302D+00
MO Center= -7.9D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.383788 10 C s 261 -8.386068 12 C s
86 7.610390 4 C s 183 -7.605276 8 C s
264 -4.987761 12 C pz 224 -4.729849 10 C py
304 -4.614576 14 C s 362 4.615333 16 C s
389 4.635546 18 H s 409 -4.633024 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364219D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.907996 10 C s 265 5.909591 12 C s
51 -5.038707 2 C s 333 -4.393084 15 C s
47 -4.057964 2 C s 222 3.932486 10 C s
261 3.929476 12 C s 329 -2.562590 15 C s
300 -2.205808 14 C s 358 -2.206706 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382594D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.082309 15 C s 47 5.633217 2 C s
300 -5.108898 14 C s 358 -5.111164 16 C s
125 2.789663 6 C s 154 2.785067 7 C s
86 -2.745694 4 C s 183 -2.747481 8 C s
222 2.338628 10 C s 261 2.334346 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393225D+00
MO Center= 9.5D-01, -4.5D-02, 9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.716356 10 C s 261 -4.727782 12 C s
264 -4.539568 12 C pz 224 -4.260822 10 C py
243 3.736507 11 H s 282 -3.739400 13 H s
304 -3.077104 14 C s 362 3.075824 16 C s
218 -2.557407 10 C s 257 2.561788 12 C s
Vector 335 Occ=0.000000D+00 E= 3.398037D+00
MO Center= 4.9D-01, -2.9D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.708133 15 C s 439 2.422033 23 H s
47 2.338290 2 C s 154 2.189200 7 C s
125 2.167569 6 C s 330 -2.091979 15 C px
243 -1.825589 11 H s 282 -1.813213 13 H s
389 1.814049 18 H s 409 1.819546 20 H s
Vector 336 Occ=0.000000D+00 E= 3.414387D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.356200 4 C s 183 -16.356803 8 C s
222 12.533162 10 C s 261 -12.531265 12 C s
125 -9.999763 6 C s 154 9.997819 7 C s
304 -7.241365 14 C s 362 7.243091 16 C s
185 6.402405 8 C py 89 6.225925 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.443056D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.957839 15 C s 449 -2.614009 24 H s
300 -2.039886 14 C s 358 -2.036891 16 C s
330 -2.009513 15 C px 68 -1.958942 3 H s
261 1.649485 12 C s 222 1.639496 10 C s
334 1.276777 15 C px 305 -1.224723 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448790D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.312310 15 C s 300 -4.328667 14 C s
358 -4.343303 16 C s 47 3.116511 2 C s
451 -2.334289 24 H s 51 -2.322309 2 C s
303 -1.985996 14 C pz 334 -1.992423 15 C px
360 1.937177 16 C py 222 1.870812 10 C s
Vector 339 Occ=0.000000D+00 E= 3.453303D+00
MO Center= 5.2D-01, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.104431 4 C s 183 -3.097572 8 C s
185 2.817213 8 C py 300 2.669341 14 C s
358 -2.643573 16 C s 261 -2.595252 12 C s
222 2.578789 10 C s 89 2.560597 4 C pz
107 2.464465 5 H s 204 -2.465373 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469547D+00
MO Center= -6.6D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.706003 2 C s 47 4.360244 2 C s
226 -4.281504 10 C s 265 -4.278319 12 C s
333 2.611647 15 C s 222 -2.427246 10 C s
261 -2.432842 12 C s 87 1.809874 4 C px
184 1.790178 8 C px 262 1.764624 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472735D+00
MO Center= 1.1D+00, -1.3D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.658337 10 C s 261 -9.659958 12 C s
86 6.236293 4 C s 183 -6.233227 8 C s
300 4.665323 14 C s 358 -4.659621 16 C s
224 -3.569853 10 C py 264 -3.585438 12 C pz
125 -3.126146 6 C s 154 3.124977 7 C s
Vector 342 Occ=0.000000D+00 E= 3.493914D+00
MO Center= 3.4D-01, -8.7D-04, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.454037 2 C s 226 -4.766278 10 C s
265 -4.764662 12 C s 47 -4.168986 2 C s
333 3.776292 15 C s 329 3.104940 15 C s
129 -3.026520 6 C s 158 -3.028032 7 C s
22 -2.740222 1 Cl s 90 2.752749 4 C s
Vector 343 Occ=0.000000D+00 E= 3.518911D+00
MO Center= 9.9D-01, -2.3D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.574989 4 C s 183 -19.564912 8 C s
222 13.069265 10 C s 261 -13.072345 12 C s
125 -11.810439 6 C s 154 11.805620 7 C s
304 -8.967198 14 C s 362 8.970211 16 C s
300 -6.452838 14 C s 358 6.439512 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536402D+00
MO Center= -1.6D-01, 7.4D-03, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.079640 4 C s 183 -6.067834 8 C s
125 -5.750090 6 C s 154 5.746039 7 C s
222 3.182415 10 C s 261 -3.187293 12 C s
88 2.560994 4 C py 127 -2.513001 6 C py
186 2.478179 8 C pz 93 2.328939 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.539067D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.766065 8 C s 86 5.704637 4 C s
300 -4.441207 14 C s 358 -4.453956 16 C s
51 -3.384280 2 C s 226 3.336011 10 C s
265 3.327984 12 C s 185 -3.208906 8 C py
52 -3.166738 2 C px 266 -3.098928 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554331D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.265490 15 C s 86 4.369392 4 C s
183 4.352830 8 C s 300 -3.772089 14 C s
358 -3.770809 16 C s 47 -3.553495 2 C s
125 -3.269936 6 C s 154 -3.261534 7 C s
51 2.183769 2 C s 185 -1.864999 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578739D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.456243 4 C s 183 6.485330 8 C s
329 4.960163 15 C s 300 -2.914582 14 C s
358 -2.912136 16 C s 47 -2.616578 2 C s
82 -2.252299 4 C s 179 -2.258586 8 C s
52 2.050971 2 C px 379 2.048628 17 H s
Vector 348 Occ=0.000000D+00 E= 3.592619D+00
MO Center= 1.0D+00, 1.2D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.391142 4 C s 183 -14.391520 8 C s
222 11.087098 10 C s 261 -11.088587 12 C s
304 -5.933991 14 C s 362 5.935615 16 C s
125 -5.636898 6 C s 154 5.642212 7 C s
129 4.287641 6 C s 158 -4.280030 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599704D+00
MO Center= 1.4D+00, -1.7D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.294773 4 C s 183 -10.283739 8 C s
222 8.670171 10 C s 261 -8.662492 12 C s
304 -5.355846 14 C s 362 5.353230 16 C s
185 4.136613 8 C py 89 3.948015 4 C pz
125 -3.092158 6 C s 154 3.084572 7 C s
Vector 350 Occ=0.000000D+00 E= 3.604443D+00
MO Center= -3.7D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.611863 2 C s 226 -5.052410 10 C s
265 -5.059943 12 C s 129 -4.758528 6 C s
158 -4.754326 7 C s 333 3.088033 15 C s
186 2.333712 8 C pz 88 -2.195092 4 C py
90 2.198227 4 C s 187 2.196571 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621203D+00
MO Center= -1.7D-01, 5.8D-02, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.175754 10 C s 261 -3.168032 12 C s
125 -2.651230 6 C s 154 2.644424 7 C s
93 -2.250731 4 C pz 184 2.200886 8 C px
87 -2.142453 4 C px 88 -2.146300 4 C py
186 -2.149169 8 C pz 189 -2.139958 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645254D+00
MO Center= 8.0D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.404463 12 C s 222 5.251963 10 C s
300 4.394468 14 C s 358 -4.219891 16 C s
125 2.302967 6 C s 154 -2.157340 7 C s
429 -2.051866 22 H s 469 2.043921 26 H s
183 -2.001011 8 C s 156 1.655314 7 C py
Vector 353 Occ=0.000000D+00 E= 3.645556D+00
MO Center= 3.4D-01, -7.5D-02, 8.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.440938 4 C s 183 -7.322348 8 C s
47 7.234874 2 C s 51 -6.820051 2 C s
329 -5.913312 15 C s 358 2.995941 16 C s
300 2.726109 14 C s 330 2.660213 15 C px
222 -2.589426 10 C s 226 2.470463 10 C s
Vector 354 Occ=0.000000D+00 E= 3.655954D+00
MO Center= 3.7D-01, -3.3D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.587232 4 C s 183 -14.612472 8 C s
125 -10.578341 6 C s 154 10.581528 7 C s
185 5.808133 8 C py 89 5.665507 4 C pz
129 5.246038 6 C s 158 -5.241125 7 C s
82 -3.581914 4 C s 179 3.590036 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665471D+00
MO Center= 4.4D-01, -1.8D-02, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.114050 4 C s 183 7.074185 8 C s
300 5.716508 14 C s 358 5.715946 16 C s
222 -5.048213 10 C s 261 -5.051819 12 C s
329 -4.885814 15 C s 82 -3.241807 4 C s
179 -3.232168 8 C s 185 -3.198995 8 C py
Vector 356 Occ=0.000000D+00 E= 3.666856D+00
MO Center= 7.3D-01, 2.5D-04, 3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.646847 2 C s 86 -8.886022 4 C s
183 -8.861601 8 C s 222 7.621542 10 C s
261 7.626884 12 C s 51 -3.368920 2 C s
129 3.234497 6 C s 158 3.242160 7 C s
88 -3.090584 4 C py 48 2.823740 2 C px
Vector 357 Occ=0.000000D+00 E= 3.679501D+00
MO Center= 1.7D-01, -3.5D-02, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.784755 4 C s 183 -6.770998 8 C s
49 2.202705 2 C py 88 2.028295 4 C py
50 1.928027 2 C pz 186 1.908803 8 C pz
222 -1.653996 10 C s 261 1.658265 12 C s
156 1.456134 7 C py 128 1.424480 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692502D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.725890 10 C s 261 -7.712899 12 C s
304 -3.568808 14 C s 362 3.570206 16 C s
300 3.143421 14 C s 358 -3.147832 16 C s
125 -2.955771 6 C s 154 2.959587 7 C s
183 -2.799203 8 C s 86 2.768561 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697235D+00
MO Center= 1.4D+00, -3.0D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.799205 10 C s 261 -8.704014 12 C s
86 -5.765623 4 C s 183 4.997174 8 C s
358 -4.985132 16 C s 300 4.849028 14 C s
264 -4.687828 12 C pz 224 -4.577083 10 C py
125 4.173208 6 C s 154 -4.029634 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697553D+00
MO Center= 6.0D-01, -2.6D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.262570 8 C s 86 11.921562 4 C s
47 -9.534561 2 C s 329 -7.029558 15 C s
185 -4.248475 8 C py 51 -4.186996 2 C s
265 3.972298 12 C s 226 3.948903 10 C s
89 3.717925 4 C pz 88 3.437100 4 C py
Vector 361 Occ=0.000000D+00 E= 3.708303D+00
MO Center= 4.4D-01, 6.5D-02, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.388615 2 C s 86 7.424316 4 C s
183 7.423908 8 C s 222 -5.549869 10 C s
261 -5.555838 12 C s 329 4.714879 15 C s
333 4.043418 15 C s 82 -3.119908 4 C s
179 -3.120408 8 C s 330 -2.850215 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724913D+00
MO Center= 1.3D+00, -7.2D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.103597 10 C s 261 3.106559 12 C s
330 2.682423 15 C px 218 -2.416108 10 C s
257 -2.416539 12 C s 47 -2.246089 2 C s
243 2.202114 11 H s 282 2.201335 13 H s
359 -2.150617 16 C px 301 -2.110933 14 C px
Vector 363 Occ=0.000000D+00 E= 3.738764D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.243077 4 C s 183 -6.262438 8 C s
125 4.891769 6 C s 154 -4.881743 7 C s
222 4.429101 10 C s 261 -4.421306 12 C s
223 -3.712877 10 C px 262 3.719720 12 C px
419 1.930222 21 H s 459 -1.927602 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753935D+00
MO Center= 1.2D+00, -2.4D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.504126 4 C s 183 14.503902 8 C s
222 -8.314267 10 C s 261 -8.313859 12 C s
125 -6.236543 6 C s 154 -6.248772 7 C s
329 6.140143 15 C s 47 -5.947783 2 C s
185 -5.777929 8 C py 89 5.575006 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774723D+00
MO Center= 3.7D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.304331 4 C s 183 -18.291017 8 C s
222 15.553003 10 C s 261 -15.559004 12 C s
125 -9.182243 6 C s 154 9.178248 7 C s
304 -9.205716 14 C s 362 9.204346 16 C s
185 6.236753 8 C py 89 5.846245 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782441D+00
MO Center= 7.6D-01, 3.9D-02, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.398612 2 C s 129 -2.677367 6 C s
158 -2.666682 7 C s 183 2.234978 8 C s
47 2.190835 2 C s 86 2.184968 4 C s
268 -2.120056 12 C pz 65 -2.059597 2 C dyz
228 2.037852 10 C py 22 -1.814456 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.797979D+00
MO Center= 4.1D-01, -8.9D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.459196 2 C s 86 4.329541 4 C s
183 4.322066 8 C s 329 3.915742 15 C s
222 -3.647197 10 C s 261 -3.652567 12 C s
300 -2.728010 14 C s 358 -2.729749 16 C s
89 2.270677 4 C pz 52 -2.252837 2 C px
Vector 368 Occ=0.000000D+00 E= 3.812328D+00
MO Center= 9.2D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.399587 6 C s 154 6.401638 7 C s
86 5.987953 4 C s 183 -5.988250 8 C s
155 3.360520 7 C px 126 -3.297019 6 C px
304 -2.565681 14 C s 362 2.563966 16 C s
222 2.347826 10 C s 261 -2.347734 12 C s
Vector 369 Occ=0.000000D+00 E= 3.827026D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.277775 4 C s 183 5.288422 8 C s
329 -4.299987 15 C s 300 2.776477 14 C s
358 2.776667 16 C s 52 2.691299 2 C px
22 2.424768 1 Cl s 218 -2.030686 10 C s
257 -2.031944 12 C s 330 1.806942 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855944D+00
MO Center= 8.6D-02, -2.3D-02, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.804865 2 C s 226 -4.131084 10 C s
265 -4.131748 12 C s 333 3.340666 15 C s
51 2.995469 2 C s 50 2.364662 2 C pz
86 -2.341390 4 C s 183 -2.325577 8 C s
49 -2.074992 2 C py 185 1.883934 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867347D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.705307 4 C s 183 -3.702534 8 C s
222 3.226445 10 C s 261 -3.231854 12 C s
304 -2.042180 14 C s 362 2.042380 16 C s
121 1.663117 6 C s 150 -1.664919 7 C s
389 -1.615106 18 H s 409 1.615476 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876567D+00
MO Center= 6.2D-01, -2.7D-02, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.927236 4 C s 183 -4.930224 8 C s
300 -2.707331 14 C s 358 2.705634 16 C s
125 -2.527843 6 C s 154 2.528461 7 C s
222 -2.496642 10 C s 261 2.496028 12 C s
304 -2.392714 14 C s 362 2.393462 16 C s
Vector 373 Occ=0.000000D+00 E= 3.886043D+00
MO Center= 5.0D-01, -1.2D-02, 4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.078512 6 C s 154 -3.071151 7 C s
155 -2.433233 7 C px 126 2.410710 6 C px
261 2.313056 12 C s 222 -2.277031 10 C s
183 -2.077692 8 C s 86 2.011438 4 C s
379 -1.996842 17 H s 399 2.003022 19 H s
Vector 374 Occ=0.000000D+00 E= 3.890503D+00
MO Center= 2.2D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.472463 4 C s 183 10.460095 8 C s
47 -6.659592 2 C s 226 5.475731 10 C s
265 5.482514 12 C s 333 -5.043825 15 C s
222 -4.471163 10 C s 261 -4.462217 12 C s
22 4.195429 1 Cl s 329 -3.921439 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894526D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.163941 2 C s 300 5.663786 14 C s
358 5.670192 16 C s 222 -4.609104 10 C s
261 -4.587154 12 C s 329 -3.499817 15 C s
218 2.007180 10 C s 257 2.003386 12 C s
43 -1.972434 2 C s 48 1.917928 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905884D+00
MO Center= 4.7D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.516849 4 C s 183 -11.515411 8 C s
125 -7.858538 6 C s 154 7.873543 7 C s
222 6.751658 10 C s 261 -6.782527 12 C s
185 4.805621 8 C py 89 4.589140 4 C pz
129 4.145939 6 C s 158 -4.137119 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911353D+00
MO Center= -8.1D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.350145 2 C s 226 -7.150346 10 C s
265 -7.135389 12 C s 333 5.137850 15 C s
22 -3.064161 1 Cl s 54 3.052249 2 C pz
53 -2.712042 2 C py 90 2.308559 4 C s
187 2.293301 8 C s 43 2.225810 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934437D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.093800 6 C s 154 -10.095771 7 C s
86 -6.945680 4 C s 183 6.956191 8 C s
304 5.204159 14 C s 362 -5.203691 16 C s
185 -3.373562 8 C py 89 -3.241080 4 C pz
222 -2.935503 10 C s 261 2.940887 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954185D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.148712 2 C s 183 -2.540136 8 C s
86 -2.522239 4 C s 51 2.487375 2 C s
333 2.387510 15 C s 43 -2.120988 2 C s
50 2.018998 2 C pz 226 -1.853437 10 C s
265 -1.857776 12 C s 49 -1.778936 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962634D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.948276 10 C s 261 -10.942881 12 C s
125 5.881556 6 C s 154 -5.891391 7 C s
300 3.742148 14 C s 358 -3.743395 16 C s
86 -3.276828 4 C s 183 3.266748 8 C s
224 -3.035220 10 C py 264 -3.016254 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974528D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.836751 2 C s 125 -4.807147 6 C s
154 -4.802441 7 C s 329 3.600315 15 C s
300 -2.790864 14 C s 358 -2.788098 16 C s
68 -2.563687 3 H s 183 2.279129 8 C s
86 2.264775 4 C s 185 -2.257462 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986133D+00
MO Center= 6.5D-01, -4.2D-02, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.031179 4 C s 183 -6.048248 8 C s
125 -5.799732 6 C s 154 5.798125 7 C s
222 3.841363 10 C s 261 -3.835335 12 C s
129 2.742694 6 C s 158 -2.738314 7 C s
300 2.271505 14 C s 358 -2.272946 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993540D+00
MO Center= 5.2D-01, -1.7D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.798858 4 C s 183 -15.826914 8 C s
222 12.325771 10 C s 261 -12.321988 12 C s
125 -8.688680 6 C s 154 8.691438 7 C s
129 5.038022 6 C s 158 -5.030623 7 C s
82 -4.780156 4 C s 179 4.789322 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007615D+00
MO Center= 8.0D-01, -9.6D-03, 4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.415105 4 C s 183 13.376869 8 C s
47 -8.334631 2 C s 51 6.144259 2 C s
329 5.654754 15 C s 82 -4.343586 4 C s
179 -4.332846 8 C s 185 -3.518487 8 C py
89 3.337780 4 C pz 261 -3.236378 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024643D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.824370 4 C s 183 -14.831657 8 C s
222 8.123069 10 C s 261 -8.109664 12 C s
125 -6.765532 6 C s 154 6.762756 7 C s
185 5.657424 8 C py 89 5.332696 4 C pz
129 5.025016 6 C s 158 -5.019639 7 C s
Vector 386 Occ=0.000000D+00 E= 4.028694D+00
MO Center= 1.2D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.361729 2 C s 261 -3.136772 12 C s
222 -3.116268 10 C s 47 -2.332016 2 C s
158 -2.247530 7 C s 129 -2.228443 6 C s
86 1.931929 4 C s 183 1.874825 8 C s
90 1.774325 4 C s 439 -1.775569 23 H s
Vector 387 Occ=0.000000D+00 E= 4.045398D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.153396 4 C s 183 -12.978966 8 C s
185 6.358410 8 C py 89 5.977363 4 C pz
82 -5.313507 4 C s 179 5.253532 8 C s
125 -4.665601 6 C s 300 -4.676109 14 C s
154 4.637232 7 C s 358 4.635485 16 C s
Vector 388 Occ=0.000000D+00 E= 4.045648D+00
MO Center= 1.1D+00, -1.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.615108 8 C s 86 7.342884 4 C s
261 -3.190188 12 C s 222 -3.123644 10 C s
52 -2.724687 2 C px 47 -2.653068 2 C s
179 -2.599607 8 C s 22 -2.567647 1 Cl s
68 2.550599 3 H s 82 -2.489866 4 C s
Vector 389 Occ=0.000000D+00 E= 4.059155D+00
MO Center= 8.6D-01, -3.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.233879 4 C s 183 12.249881 8 C s
82 -5.048164 4 C s 179 -5.053243 8 C s
185 -4.450778 8 C py 22 -4.369013 1 Cl s
89 4.187724 4 C pz 52 -4.165290 2 C px
333 4.117669 15 C s 47 -3.797265 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072510D+00
MO Center= 8.8D-01, -1.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.560546 4 C s 183 9.568245 8 C s
333 3.846659 15 C s 47 -3.422717 2 C s
185 -3.399322 8 C py 89 3.217325 4 C pz
125 -3.116992 6 C s 154 -3.118330 7 C s
82 -3.042826 4 C s 179 -3.046063 8 C s
Vector 391 Occ=0.000000D+00 E= 4.093147D+00
MO Center= 1.3D+00, -4.6D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.091233 4 C s 183 -12.113275 8 C s
222 7.964678 10 C s 261 -7.953989 12 C s
185 4.580528 8 C py 129 4.406157 6 C s
158 -4.409632 7 C s 89 4.188343 4 C pz
88 3.600488 4 C py 82 -3.513139 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100836D+00
MO Center= 1.1D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.769949 15 C s 51 3.822158 2 C s
22 -3.395475 1 Cl s 86 -3.225319 4 C s
183 -3.178044 8 C s 52 -3.070419 2 C px
439 2.940309 23 H s 265 -2.736801 12 C s
226 -2.722447 10 C s 330 -2.475219 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125588D+00
MO Center= 3.6D-01, -3.4D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.731219 4 C s 183 -13.698067 8 C s
125 -7.185613 6 C s 154 7.182640 7 C s
222 7.214156 10 C s 261 -7.218374 12 C s
304 -7.130243 14 C s 362 7.131152 16 C s
89 5.101497 4 C pz 185 5.073887 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129586D+00
MO Center= -2.8D-01, -3.2D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.242831 4 C s 183 9.266098 8 C s
47 -6.617895 2 C s 329 4.000534 15 C s
82 -3.036663 4 C s 179 -3.043653 8 C s
333 2.818593 15 C s 185 -2.743962 8 C py
89 2.619849 4 C pz 300 -2.596663 14 C s
Vector 395 Occ=0.000000D+00 E= 4.138561D+00
MO Center= 5.0D-01, -3.9D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.062310 4 C s 183 -6.064786 8 C s
222 4.603903 10 C s 261 -4.598036 12 C s
304 -4.061995 14 C s 362 4.062862 16 C s
130 -2.777103 6 C px 159 2.766608 7 C px
300 -2.442893 14 C s 358 2.443434 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151401D+00
MO Center= 7.5D-01, 2.5D-02, 3.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.541096 2 C s 86 -5.824968 4 C s
183 -5.809723 8 C s 329 -4.652002 15 C s
300 3.719074 14 C s 358 3.712695 16 C s
88 -1.572671 4 C py 82 1.552228 4 C s
179 1.546799 8 C s 186 1.424127 8 C pz
Vector 397 Occ=0.000000D+00 E= 4.163353D+00
MO Center= 1.3D+00, -1.1D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.195049 5 H s 204 2.194523 9 H s
86 1.956767 4 C s 183 1.952997 8 C s
329 -1.650701 15 C s 82 -1.577844 4 C s
179 -1.576625 8 C s 200 -1.443576 8 C dyy
105 -1.369358 4 C dzz 51 1.323201 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167928D+00
MO Center= 5.5D-01, 1.3D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.990554 10 C s 261 -5.999605 12 C s
304 -2.577613 14 C s 362 2.573948 16 C s
300 2.099057 14 C s 358 -2.090077 16 C s
266 1.649422 12 C px 227 -1.602446 10 C px
361 -1.598959 16 C pz 365 -1.603796 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173501D+00
MO Center= 1.6D+00, -3.2D-01, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.097255 10 C s 261 -4.099294 12 C s
86 4.037899 4 C s 183 -4.039016 8 C s
129 2.577891 6 C s 158 -2.575527 7 C s
185 2.522768 8 C py 264 -2.514206 12 C pz
89 2.473320 4 C pz 226 -2.391881 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184582D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.673920 10 C s 261 -13.675203 12 C s
304 -6.297776 14 C s 362 6.297534 16 C s
86 6.064295 4 C s 183 -6.060314 8 C s
264 -4.863983 12 C pz 224 -4.835648 10 C py
218 -3.479072 10 C s 257 3.477273 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198088D+00
MO Center= 8.7D-01, -7.2D-02, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.622179 4 C s 183 -8.589310 8 C s
125 -6.426135 6 C s 154 6.420655 7 C s
185 3.919787 8 C py 89 3.885769 4 C pz
82 -3.502657 4 C s 179 3.489479 8 C s
358 3.162211 16 C s 300 -3.140767 14 C s
Vector 402 Occ=0.000000D+00 E= 4.200085D+00
MO Center= 2.9D-01, -4.9D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.513732 2 C s 226 -5.218671 10 C s
265 -5.215018 12 C s 47 4.358087 2 C s
183 -4.125936 8 C s 329 4.042997 15 C s
86 -4.011323 4 C s 52 3.062319 2 C px
88 -2.700384 4 C py 48 2.645115 2 C px
Vector 403 Occ=0.000000D+00 E= 4.203495D+00
MO Center= 6.1D-01, -4.1D-02, 7.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -2.918366 10 C s 265 -2.916473 12 C s
22 2.706835 1 Cl s 125 2.486208 6 C s
154 2.477088 7 C s 52 2.435491 2 C px
261 -2.419361 12 C s 222 -2.403071 10 C s
48 2.209145 2 C px 300 2.145045 14 C s
Vector 404 Occ=0.000000D+00 E= 4.230963D+00
MO Center= 1.3D-01, -1.8D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.328772 10 C s 265 4.329886 12 C s
51 -3.528628 2 C s 333 -3.049136 15 C s
329 2.490959 15 C s 107 1.939047 5 H s
204 1.934125 9 H s 218 -1.718502 10 C s
257 -1.719845 12 C s 300 -1.720590 14 C s
Vector 405 Occ=0.000000D+00 E= 4.233929D+00
MO Center= 1.3D+00, -2.6D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.403913 4 C s 183 -11.357149 8 C s
125 -7.650667 6 C s 154 7.670276 7 C s
185 5.419502 8 C py 261 -5.327547 12 C s
222 5.283632 10 C s 304 -5.300116 14 C s
362 5.294858 16 C s 89 5.152104 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.238002D+00
MO Center= 5.4D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.185079 2 C s 183 -6.587387 8 C s
86 -6.501463 4 C s 222 4.767425 10 C s
261 4.733010 12 C s 88 -2.658119 4 C py
186 2.497657 8 C pz 329 2.268006 15 C s
179 1.945296 8 C s 82 1.917210 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277786D+00
MO Center= 8.6D-01, 3.1D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.469762 14 C s 358 4.397997 16 C s
86 -3.711547 4 C s 183 -3.520920 8 C s
47 -3.179525 2 C s 82 2.711408 4 C s
107 -2.653213 5 H s 179 2.637178 8 C s
204 -2.611705 9 H s 301 -2.516494 14 C px
Vector 408 Occ=0.000000D+00 E= 4.278519D+00
MO Center= 7.9D-01, -6.6D-01, 7.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.731705 8 C s 86 9.590819 4 C s
222 -6.806506 10 C s 261 6.826886 12 C s
154 6.000529 7 C s 125 -5.949201 6 C s
358 4.199627 16 C s 300 -4.160790 14 C s
179 3.875468 8 C s 82 -3.801742 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281465D+00
MO Center= 5.5D-01, 4.5D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.653171 2 C s 125 -4.304161 6 C s
154 -4.280743 7 C s 86 3.706727 4 C s
183 3.671510 8 C s 51 3.167172 2 C s
89 2.314811 4 C pz 185 -2.181222 8 C py
43 -1.991838 2 C s 222 -1.975670 10 C s
Vector 410 Occ=0.000000D+00 E= 4.289890D+00
MO Center= 9.6D-01, -5.6D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.079149 15 C s 86 -13.617800 4 C s
183 -13.615388 8 C s 222 10.490260 10 C s
261 10.469604 12 C s 47 10.374300 2 C s
300 -9.964562 14 C s 358 -9.965176 16 C s
330 -5.051370 15 C px 325 -4.971031 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292600D+00
MO Center= -9.0D-02, -1.5D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.364719 4 C s 183 -9.297544 8 C s
358 5.913546 16 C s 300 -5.869892 14 C s
222 -5.434525 10 C s 261 5.384308 12 C s
88 3.975941 4 C py 186 3.543693 8 C pz
82 -3.473956 4 C s 179 3.452015 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316249D+00
MO Center= 5.7D-01, -2.0D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.826027 6 C s 154 -5.822680 7 C s
300 -4.510007 14 C s 358 4.507775 16 C s
155 -2.862897 7 C px 126 2.766530 6 C px
222 -2.217763 10 C s 261 2.221992 12 C s
121 -2.018867 6 C s 150 2.019051 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325338D+00
MO Center= 5.9D-01, -7.4D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.752782 2 C s 329 4.003230 15 C s
300 -2.314759 14 C s 358 -2.314190 16 C s
224 -2.094032 10 C py 264 2.078130 12 C pz
88 -2.006970 4 C py 87 1.902453 4 C px
186 1.892812 8 C pz 243 1.842496 11 H s
Vector 414 Occ=0.000000D+00 E= 4.325810D+00
MO Center= 1.8D-01, 7.5D-03, -4.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.672201 6 C s 154 -8.672412 7 C s
222 5.249616 10 C s 261 -5.252333 12 C s
225 -3.339645 10 C pz 263 -3.353154 12 C py
86 -3.260806 4 C s 183 3.268227 8 C s
89 -2.875015 4 C pz 155 -2.818264 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355606D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.780793 6 C s 154 -8.784094 7 C s
300 -3.951594 14 C s 358 3.945638 16 C s
127 2.446504 6 C py 157 2.251467 7 C pz
87 1.776119 4 C px 225 1.775709 10 C pz
184 -1.762396 8 C px 296 1.750633 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380447D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.135434 4 C s 183 -13.117329 8 C s
300 -6.987643 14 C s 358 6.986835 16 C s
125 -6.632564 6 C s 154 6.632826 7 C s
304 -5.260619 14 C s 362 5.263365 16 C s
82 -4.305185 4 C s 179 4.299871 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388400D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.909749 4 C s 183 12.939515 8 C s
222 -12.412192 10 C s 261 -12.412156 12 C s
329 6.265621 15 C s 218 5.023743 10 C s
257 5.027452 12 C s 333 5.001064 15 C s
264 -4.116209 12 C pz 224 4.066629 10 C py
Vector 418 Occ=0.000000D+00 E= 4.392961D+00
MO Center= 6.9D-01, -3.4D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.645405 10 C s 261 7.641544 12 C s
47 -6.393251 2 C s 264 3.451278 12 C pz
224 -3.342833 10 C py 218 -3.197043 10 C s
257 -3.197175 12 C s 51 -2.941621 2 C s
48 -2.321655 2 C px 300 -2.224326 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432135D+00
MO Center= 2.4D-01, 5.6D-02, -5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.041526 4 C s 183 16.033664 8 C s
47 -10.500043 2 C s 329 7.770553 15 C s
222 -7.324194 10 C s 261 -7.301075 12 C s
125 -4.750511 6 C s 154 -4.742809 7 C s
300 -4.230697 14 C s 358 -4.225655 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439683D+00
MO Center= 1.0D+00, 4.2D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.205904 10 C s 261 -10.198939 12 C s
125 6.610920 6 C s 154 -6.617863 7 C s
86 -5.090340 4 C s 183 5.111587 8 C s
264 -4.137800 12 C pz 223 4.090182 10 C px
262 -3.953718 12 C px 224 -3.878879 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458261D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.706962 15 C s 300 13.482618 14 C s
358 13.487294 16 C s 222 -6.624329 10 C s
261 -6.576404 12 C s 47 -3.850805 2 C s
330 3.653001 15 C px 360 -3.292315 16 C py
301 -3.120414 14 C px 51 -2.987213 2 C s
Vector 422 Occ=0.000000D+00 E= 4.463102D+00
MO Center= 8.7D-01, -4.8D-01, 5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.209082 4 C s 183 -14.163874 8 C s
261 -9.455772 12 C s 222 9.373751 10 C s
125 -8.333292 6 C s 154 8.323857 7 C s
304 -5.997582 14 C s 362 5.974192 16 C s
185 4.133323 8 C py 82 -4.021708 4 C s
Vector 423 Occ=0.000000D+00 E= 4.499990D+00
MO Center= 1.2D-01, 1.0D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.261022 10 C s 261 -17.249559 12 C s
86 10.803899 4 C s 183 -10.810964 8 C s
125 9.908262 6 C s 154 -9.906084 7 C s
304 -6.035359 14 C s 362 6.038427 16 C s
262 5.430124 12 C px 223 -5.185574 10 C px
Vector 424 Occ=0.000000D+00 E= 4.517903D+00
MO Center= 6.3D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.269674 6 C s 154 -11.256206 7 C s
300 5.778966 14 C s 358 -5.736565 16 C s
86 -5.034339 4 C s 183 5.052576 8 C s
127 3.431368 6 C py 157 3.300169 7 C pz
304 3.242274 14 C s 362 -3.254391 16 C s
Vector 425 Occ=0.000000D+00 E= 4.527935D+00
MO Center= 2.4D-01, 9.6D-02, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.285789 2 C s 125 -5.362040 6 C s
154 -5.361231 7 C s 48 4.011466 2 C px
300 -3.538365 14 C s 358 -3.543906 16 C s
129 -3.349152 6 C s 158 -3.349218 7 C s
43 -2.586892 2 C s 222 2.591348 10 C s
Vector 426 Occ=0.000000D+00 E= 4.537444D+00
MO Center= 4.4D-01, -8.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.831392 2 C s 222 6.709733 10 C s
261 6.699527 12 C s 300 -6.614916 14 C s
358 -6.634056 16 C s 86 -5.316491 4 C s
183 -5.292659 8 C s 329 5.262608 15 C s
333 4.914619 15 C s 129 -3.677477 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567947D+00
MO Center= 5.0D-01, 4.1D-01, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.691108 10 C s 261 -7.697998 12 C s
300 -5.638773 14 C s 358 5.647482 16 C s
125 5.313462 6 C s 154 -5.311136 7 C s
262 4.709180 12 C px 223 -4.627634 10 C px
185 -3.283132 8 C py 89 -3.052795 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610378D+00
MO Center= 4.1D-01, -1.4D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.655561 6 C s 154 -7.651867 7 C s
107 3.736040 5 H s 204 -3.736906 9 H s
86 -3.581377 4 C s 183 3.581563 8 C s
104 -2.456053 4 C dyz 127 2.438886 6 C py
157 2.423292 7 C pz 304 2.212643 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634999D+00
MO Center= 5.0D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.573076 4 C s 183 6.573656 8 C s
51 6.173368 2 C s 6 -5.843259 1 Cl s
300 4.582942 14 C s 358 4.584469 16 C s
222 -4.046401 10 C s 261 -4.046323 12 C s
329 -3.417515 15 C s 82 -3.360962 4 C s
Vector 430 Occ=0.000000D+00 E= 4.703015D+00
MO Center= 6.7D-01, -2.3D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.414484 10 C s 261 -9.418097 12 C s
125 -8.318276 6 C s 154 8.319819 7 C s
86 5.870675 4 C s 183 -5.862121 8 C s
300 -5.139892 14 C s 358 5.142723 16 C s
264 -4.550796 12 C pz 224 -4.432826 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713380D+00
MO Center= -9.3D-02, -1.4D-02, 1.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.232015 1 Cl s 51 -8.099143 2 C s
47 6.118611 2 C s 329 -3.801389 15 C s
129 3.764068 6 C s 158 3.762553 7 C s
22 -3.693976 1 Cl s 333 3.501418 15 C s
5 3.456885 1 Cl s 32 -3.306523 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754635D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.189687 5 H s 204 -5.194940 9 H s
104 -3.726120 4 C dyz 200 3.157872 8 C dyy
201 3.060444 8 C dyz 105 -2.766785 4 C dzz
300 2.631294 14 C s 358 -2.641957 16 C s
125 2.152754 6 C s 154 -2.152668 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756656D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.509678 1 Cl s 86 5.383139 4 C s
183 5.388408 8 C s 226 4.842044 10 C s
265 4.842110 12 C s 51 -4.670712 2 C s
300 4.545149 14 C s 358 4.537944 16 C s
5 4.395483 1 Cl s 22 -3.918072 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850170D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.128417 4 C s 183 9.126975 8 C s
222 -4.309446 10 C s 261 -4.312388 12 C s
82 -3.558416 4 C s 179 -3.558222 8 C s
185 -3.398543 8 C py 89 3.249156 4 C pz
129 -2.425455 6 C s 158 -2.425465 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945752D+00
MO Center= 9.4D-01, -2.7D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.093632 10 C s 261 -5.096638 12 C s
129 4.172901 6 C s 158 -4.174531 7 C s
90 4.050551 4 C s 187 -4.049467 8 C s
125 -3.985005 6 C s 154 3.985779 7 C s
226 -3.365373 10 C s 265 3.366092 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960361D+00
MO Center= -1.3D-01, 9.7D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.062491 6 C s 158 4.060533 7 C s
226 -2.915053 10 C s 265 -2.913540 12 C s
333 2.423215 15 C s 125 -2.365840 6 C s
154 -2.362640 7 C s 51 -2.342937 2 C s
90 -2.218336 4 C s 187 -2.219773 8 C s
Vector 437 Occ=0.000000D+00 E= 5.036343D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.427676 10 C s 261 5.427245 12 C s
51 4.416578 2 C s 218 -3.055618 10 C s
257 -3.055571 12 C s 226 -2.613693 10 C s
265 -2.614025 12 C s 52 2.529576 2 C px
280 -2.128677 12 C dzz 47 -2.106154 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071877D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.981750 6 C s 154 -2.981201 7 C s
222 2.651104 10 C s 261 -2.651601 12 C s
227 -2.067909 10 C px 266 2.064361 12 C px
121 -1.369727 6 C s 150 1.369551 7 C s
86 1.334969 4 C s 183 -1.336503 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128729D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.722330 4 C s 183 5.720955 8 C s
47 -4.100045 2 C s 51 3.240520 2 C s
300 -2.735940 14 C s 358 -2.735435 16 C s
333 2.469166 15 C s 226 -2.289167 10 C s
265 -2.288938 12 C s 82 -2.039229 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143156D+00
MO Center= 1.6D+00, -7.1D-01, 8.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.723285 15 C s 300 4.691205 14 C s
358 4.689994 16 C s 47 -3.949505 2 C s
325 2.212753 15 C s 222 -2.000728 10 C s
261 -1.998745 12 C s 333 1.952531 15 C s
296 -1.679158 14 C s 354 -1.678647 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168813D+00
MO Center= -2.2D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.831312 4 C s 183 7.832302 8 C s
47 -5.017434 2 C s 222 -4.807496 10 C s
261 -4.808495 12 C s 82 -2.619227 4 C s
179 -2.619388 8 C s 218 1.971051 10 C s
257 1.971668 12 C s 200 -1.705835 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214062D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.773078 15 C s 222 4.744041 10 C s
261 4.742291 12 C s 300 -4.357142 14 C s
358 -4.360707 16 C s 226 -2.962232 10 C s
265 -2.961602 12 C s 51 2.725061 2 C s
218 -1.953509 10 C s 257 -1.953013 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231217D+00
MO Center= 9.2D-01, 1.1D-02, 2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.747718 10 C s 261 -7.751587 12 C s
125 5.672117 6 C s 154 -5.670907 7 C s
218 -2.534236 10 C s 257 2.535717 12 C s
300 2.262018 14 C s 358 -2.252656 16 C s
275 2.066368 12 C dxx 236 -2.040490 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237731D+00
MO Center= 2.2D+00, -3.2D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.314017 6 C s 154 -3.314753 7 C s
86 -2.378368 4 C s 183 2.375406 8 C s
300 2.329316 14 C s 358 -2.326476 16 C s
264 1.420126 12 C pz 224 1.305505 10 C py
296 -1.204741 14 C s 354 1.204074 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267410D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.282575 15 C s 300 -4.443358 14 C s
358 -4.442720 16 C s 330 -2.237114 15 C px
325 -1.845537 15 C s 439 1.620723 23 H s
334 1.525617 15 C px 301 1.423721 14 C px
359 1.395583 16 C px 449 -1.349546 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301654D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.846989 6 C s 154 4.846168 7 C s
86 4.448920 4 C s 183 -4.446604 8 C s
155 2.692762 7 C px 126 -2.661276 6 C px
300 -2.375283 14 C s 358 2.385790 16 C s
379 1.908479 17 H s 399 -1.908874 19 H s
Vector 447 Occ=0.000000D+00 E= 5.407261D+00
MO Center= -5.2D-02, 8.6D-04, -3.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.959427 4 C s 183 -9.959030 8 C s
125 -7.095300 6 C s 154 7.095033 7 C s
222 6.871475 10 C s 261 -6.872155 12 C s
304 -4.762275 14 C s 362 4.761916 16 C s
82 -4.411610 4 C s 179 4.411419 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914126D+00
MO Center= 8.8D-01, -1.6D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.791342 4 C s 183 6.790831 8 C s
47 -6.087498 2 C s 300 -3.592338 14 C s
358 -3.584679 16 C s 125 -3.116082 6 C s
154 -3.105943 7 C s 296 -2.749168 14 C s
354 -2.746533 16 C s 329 -2.231523 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917273D+00
MO Center= -5.5D-01, 5.4D-01, -6.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.684956 2 C s 51 -5.773172 2 C s
43 4.802695 2 C s 66 -3.071713 2 C dzz
61 -3.040263 2 C dxx 64 -3.054930 2 C dyy
58 -2.934264 2 C dyy 60 -2.936245 2 C dzz
55 -2.910216 2 C dxx 358 -2.884764 16 C s
Vector 450 Occ=0.000000D+00 E= 8.918734D+00
MO Center= 8.5D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.151600 6 C s 154 -7.153354 7 C s
300 6.372175 14 C s 358 -6.366599 16 C s
222 3.611791 10 C s 261 -3.619407 12 C s
296 2.572684 14 C s 354 -2.573041 16 C s
121 2.052931 6 C s 150 -2.053329 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936662D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881683 15 C s 300 -4.967374 14 C s
358 -4.972383 16 C s 325 4.095116 15 C s
51 -3.308638 2 C s 343 -3.172312 15 C dxx
346 -2.824115 15 C dyy 348 -2.832789 15 C dzz
337 -2.695993 15 C dxx 340 -2.668352 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956588D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.854623 10 C s 261 -7.860494 12 C s
300 -4.450253 14 C s 358 4.449680 16 C s
125 4.350176 6 C s 154 -4.352941 7 C s
86 3.204283 4 C s 183 -3.193151 8 C s
296 -2.656344 14 C s 354 2.656413 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958794D+00
MO Center= 3.3D-01, -9.8D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.147860 4 C s 183 9.151571 8 C s
222 -4.652943 10 C s 261 -4.648601 12 C s
125 -3.687497 6 C s 154 -3.684189 7 C s
51 -3.558903 2 C s 300 3.409905 14 C s
358 3.404837 16 C s 200 -2.350723 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005468D+00
MO Center= 5.3D-01, 1.1D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.941082 10 C s 261 -10.939464 12 C s
300 4.212309 14 C s 358 -4.211502 16 C s
86 -3.674998 4 C s 183 3.672262 8 C s
241 -2.506323 10 C dzz 278 2.476339 12 C dyy
280 2.419925 12 C dzz 239 -2.393987 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014548D+00
MO Center= -9.1D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.066983 6 C s 154 5.069541 7 C s
329 -3.946122 15 C s 86 3.910764 4 C s
183 3.910084 8 C s 121 3.152285 6 C s
150 3.153108 7 C s 51 -3.044714 2 C s
222 -2.964922 10 C s 261 -2.967790 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046305D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.057992 4 C s 183 -15.057955 8 C s
222 9.141295 10 C s 261 -9.142089 12 C s
125 -8.058562 6 C s 154 8.058566 7 C s
304 -6.549951 14 C s 362 6.549903 16 C s
105 -3.120471 4 C dzz 200 3.134054 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100634D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.717315 10 C s 261 6.718323 12 C s
226 -5.101743 10 C s 265 -5.101875 12 C s
86 4.444228 4 C s 183 4.444910 8 C s
329 3.461596 15 C s 333 3.476571 15 C s
280 -2.323999 12 C dzz 239 -2.290077 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446643D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284149 1 Cl s 51 -4.945543 2 C s
5 4.725192 1 Cl s 3 -3.144961 1 Cl s
26 -2.690790 1 Cl dxx 29 -2.687586 1 Cl dyy
31 -2.687088 1 Cl dzz 226 2.509103 10 C s
265 2.509087 12 C s 35 -2.333689 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623129D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.186724 4 C s 183 -4.186078 8 C s
11 2.607940 1 Cl py 8 2.590679 1 Cl py
12 2.286946 1 Cl pz 9 2.271810 1 Cl pz
222 2.108526 10 C s 261 -2.109061 12 C s
14 -1.879174 1 Cl py 185 1.783526 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642204D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.900748 2 C s 9 -2.540698 1 Cl pz
12 -2.553363 1 Cl pz 8 2.254478 1 Cl py
11 2.265689 1 Cl py 15 1.864308 1 Cl pz
14 -1.654721 1 Cl py 43 -1.527890 2 C s
226 -1.169521 10 C s 265 -1.169462 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784761D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.756132 2 C s 7 -3.562438 1 Cl px
10 -3.535079 1 Cl px 13 2.879120 1 Cl px
51 -2.773701 2 C s 22 2.748287 1 Cl s
16 -2.359356 1 Cl px 86 -2.335812 4 C s
183 -2.335812 8 C s 6 -2.021791 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556508D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.747656 14 C s 358 5.747702 16 C s
329 4.300292 15 C s 226 -3.523692 10 C s
265 -3.523679 12 C s 47 3.409741 2 C s
129 3.357087 6 C s 158 3.357443 7 C s
296 3.280739 14 C s 354 3.281119 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582985D+01
MO Center= 1.7D+00, -5.7D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.209983 15 C s 300 -4.352723 14 C s
358 -4.355107 16 C s 321 -3.608635 15 C s
333 -3.484514 15 C s 325 3.404859 15 C s
343 -2.985187 15 C dxx 346 -2.904698 15 C dyy
348 -2.893326 15 C dzz 125 -2.317922 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592209D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.661036 14 C s 358 -7.659689 16 C s
125 3.425464 6 C s 154 -3.420211 7 C s
222 -3.029653 10 C s 261 3.025602 12 C s
296 2.774005 14 C s 354 -2.774063 16 C s
292 -2.725607 14 C s 350 2.725507 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603086D+01
MO Center= -7.4D-01, -2.5D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.948165 6 C s 154 5.948685 7 C s
51 5.852642 2 C s 47 -5.079301 2 C s
86 -3.662284 4 C s 183 -3.662545 8 C s
22 -3.027639 1 Cl s 43 -2.935800 2 C s
121 2.720042 6 C s 150 2.719303 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612904D+01
MO Center= 2.7D-01, -4.5D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.536690 6 C s 154 -5.542822 7 C s
222 -5.166675 10 C s 261 5.163255 12 C s
300 -4.982004 14 C s 358 4.980386 16 C s
121 2.759386 6 C s 150 -2.761832 7 C s
86 2.542264 4 C s 183 -2.541194 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625468D+01
MO Center= -4.7D-01, 6.3D-02, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.830951 2 C s 47 8.469453 2 C s
125 5.397862 6 C s 154 5.401886 7 C s
43 4.245423 2 C s 86 -3.512016 4 C s
183 -3.515871 8 C s 39 -3.361962 2 C s
22 2.940794 1 Cl s 226 2.930210 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643595D+01
MO Center= 4.7D-01, 2.1D-02, -5.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.076653 6 C s 154 -6.077229 7 C s
222 6.014326 10 C s 261 -6.029045 12 C s
86 -3.822143 4 C s 183 3.812003 8 C s
218 3.042060 10 C s 257 -3.049644 12 C s
214 -2.588507 10 C s 253 2.594771 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652115D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.624781 10 C s 261 6.612350 12 C s
226 -4.047600 10 C s 265 -4.045051 12 C s
218 3.568978 10 C s 257 3.562959 12 C s
329 3.402120 15 C s 214 -2.845635 10 C s
253 -2.840394 12 C s 333 2.590588 15 C s
Vector 470 Occ=0.000000D+00 E= 3.662017D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.533566 4 C s 183 -5.534882 8 C s
47 5.103599 2 C s 51 3.032838 2 C s
82 -2.987338 4 C s 179 -2.986335 8 C s
78 2.488714 4 C s 175 2.488377 8 C s
222 2.270906 10 C s 261 2.273819 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684471D+01
MO Center= 3.2D-02, 1.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.237334 4 C s 179 -4.238004 8 C s
222 3.275534 10 C s 261 -3.273938 12 C s
189 -2.856843 8 C py 86 2.834191 4 C s
183 -2.835660 8 C s 78 -2.786636 4 C s
93 -2.782086 4 C pz 175 2.787229 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979464 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408362 1 Cl s
51 -1.136691 2 C s 5 1.055977 1 Cl s
4 0.764941 1 Cl s 26 -0.635627 1 Cl dxx
29 -0.635133 1 Cl dyy 31 -0.635036 1 Cl dzz
center of mass
--------------
x = -0.16457755 y = 0.04147818 z = -0.05420002
moments of inertia (a.u.)
------------------
989.930985920527 319.333287527645 -432.312877276520
319.333287527645 2559.758430519475 41.361832467310
-432.312877276520 41.361832467310 2518.456746562777
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972446 0.372303 0.372303 0.227840
1 0 1 0 -0.057794 0.273811 0.273811 -0.605417
1 0 0 1 0.107435 -0.302549 -0.302549 0.712534
2 2 0 0 -59.947178 -582.004227 -582.004227 1104.061275
2 1 1 0 1.387084 82.694277 82.694277 -164.001470
2 1 0 1 -1.778354 -112.032119 -112.032119 222.285884
2 0 2 0 -55.301811 -173.189722 -173.189722 291.077633
2 0 1 1 0.006249 10.222111 10.222111 -20.437972
2 0 0 2 -55.431238 -183.759039 -183.759039 312.086841
Line search:
step= 1.00 grad=-3.3D-06 hess= 1.4D-06 energy= -849.813728 mode=accept
new step= 1.00 predicted energy= -849.813728
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80597905 0.61484619 -0.82098312
2 C 6.0000 -1.00755449 0.67593971 -0.81388755
3 H 1.0000 -0.74423049 1.37743540 -1.60274037
4 C 6.0000 -0.31833470 -0.68251527 -0.94958526
5 H 1.0000 -0.57096876 -1.24667439 -1.84633846
6 C 6.0000 -0.71206137 -1.37367535 0.36036946
7 C 6.0000 -0.75559775 -0.20872932 1.38180655
8 C 6.0000 -0.38189890 1.01588667 0.53956072
9 H 1.0000 -0.69127177 1.96678290 0.97124315
10 C 6.0000 1.10215166 0.97659648 0.12215491
11 H 1.0000 1.34085141 1.92568393 -0.36186165
12 C 6.0000 1.14625053 -0.20122676 -0.91043395
13 H 1.0000 1.40691386 0.16498695 -1.90540117
14 C 6.0000 2.22540200 -1.17045229 -0.41129851
15 C 6.0000 2.44267527 -0.84641126 1.06987540
16 C 6.0000 2.15720694 0.65381533 1.18787208
17 H 1.0000 -0.01080760 -2.16101921 0.63506757
18 H 1.0000 -1.69265108 -1.83831268 0.25915465
19 H 1.0000 -0.07844095 -0.34898657 2.22377619
20 H 1.0000 -1.75797425 -0.08962906 1.79258898
21 H 1.0000 3.14972848 -0.98486307 -0.96407906
22 H 1.0000 1.96630942 -2.21750858 -0.58135028
23 H 1.0000 3.44902092 -1.10292046 1.40541355
24 H 1.0000 1.75078775 -1.41695139 1.69118961
25 H 1.0000 3.06743341 1.21628992 0.96538196
26 H 1.0000 1.84807626 0.94756043 2.19312221
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 768.1146023867
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2278400846 -0.6054172169 0.7125342700
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09678E-06
Largest S eigenvalue : 8.26475E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.96D-06 8.26D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 18579.0
Time prior to 1st pass: 18579.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137275796 -1.62D+03 3.63D-07 6.91D-09 18745.6
d= 0,ls=0.0,diis 2 -849.8137275793 3.05D-10 1.91D-07 9.72D-09 18912.2
Total DFT energy = -849.813727579284
One electron energy = -2686.756409701765
Coulomb energy = 1156.537318183134
Exchange-Corr. energy = -87.709238447314
Nuclear repulsion energy = 768.114602386661
Numeric. integr. density = 91.999908898088
Total iterative time = 333.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017089D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028075D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454928 2 C s
51 -0.051628 2 C s 47 0.048984 2 C s
43 0.029124 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023320D+01
MO Center= -3.5D-01, 1.9D-01, -1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -0.403895 8 C s 77 0.394987 4 C s
175 -0.324895 8 C s 78 0.317727 4 C s
222 -0.046103 10 C s 261 0.045516 12 C s
125 0.039822 6 C s 154 -0.040010 7 C s
86 -0.036905 4 C s 183 0.037036 8 C s
Vector 4 Occ=2.000000D+00 E=-1.023318D+01
MO Center= -3.5D-01, 1.5D-01, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.403867 4 C s 174 0.394959 8 C s
78 0.324937 4 C s 175 0.317770 8 C s
82 0.033691 4 C s 179 0.032889 8 C s
51 -0.031048 2 C s 261 0.027244 12 C s
222 0.026226 10 C s
Vector 5 Occ=2.000000D+00 E=-1.022986D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399468 10 C s 252 0.399386 12 C s
214 0.321368 10 C s 253 0.321301 12 C s
218 0.026513 10 C s 257 0.026512 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022966D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399421 10 C s 252 -0.399504 12 C s
214 0.321355 10 C s 253 -0.321422 12 C s
86 -0.053506 4 C s 183 0.053492 8 C s
218 0.027367 10 C s 257 -0.027373 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022008D+01
MO Center= 2.2D+00, -1.4D-01, 5.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.423648 16 C s 291 0.367355 14 C s
350 0.341080 16 C s 292 0.295775 14 C s
320 0.070278 15 C s 321 0.056608 15 C s
358 0.039882 16 C s 300 0.033942 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022007D+01
MO Center= 2.2D+00, -3.9D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.426547 14 C s 349 -0.370701 16 C s
292 0.343302 14 C s 350 -0.298339 16 C s
300 0.044662 14 C s 358 -0.039446 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021866D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560774 15 C s 321 0.451395 15 C s
329 0.057520 15 C s 291 -0.049892 14 C s
349 -0.049842 16 C s 292 -0.040153 14 C s
350 -0.040113 16 C s 51 -0.029233 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021763D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399519 6 C s 145 0.399742 7 C s
117 0.321506 6 C s 146 0.321685 7 C s
125 0.046508 6 C s 154 0.046521 7 C s
86 -0.026899 4 C s 183 -0.026887 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021741D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399776 6 C s 145 -0.399553 7 C s
117 0.321700 6 C s 146 -0.321521 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518500D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028702 1 Cl s 51 -0.025308 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254860D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230385 1 Cl px 10 0.330362 1 Cl px
13 0.054225 1 Cl px 8 0.032690 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245890D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925597 1 Cl py 9 0.811580 1 Cl pz
11 0.248461 1 Cl py 12 0.217855 1 Cl pz
14 0.039945 1 Cl py 15 0.035024 1 Cl pz
7 -0.034644 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245818D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926120 1 Cl pz 8 -0.811661 1 Cl py
12 0.248600 1 Cl pz 11 -0.217875 1 Cl py
15 0.039966 1 Cl pz 14 -0.035027 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333712D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.234013 2 C s 5 0.196572 1 Cl s
82 0.182411 4 C s 179 0.182410 8 C s
218 0.147027 10 C s 257 0.147024 12 C s
121 0.113986 6 C s 150 0.113985 7 C s
4 -0.109966 1 Cl s 22 0.083636 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624420D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429126 1 Cl s 4 -0.238983 1 Cl s
43 0.161309 2 C s 325 -0.160089 15 C s
6 0.157656 1 Cl s 296 -0.155963 14 C s
354 -0.155964 16 C s 22 0.141426 1 Cl s
218 -0.132936 10 C s 257 -0.132937 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208102D-01
MO Center= -3.5D-01, -3.0D-02, 2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436611 1 Cl s 4 -0.241104 1 Cl s
325 0.169241 15 C s 6 0.159183 1 Cl s
296 0.148051 14 C s 354 0.148060 16 C s
121 -0.142345 6 C s 150 -0.142344 7 C s
3 -0.131369 1 Cl s 22 0.115287 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739679D-01
MO Center= 5.7D-01, 2.8D-02, -7.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200776 4 C s 179 -0.200789 8 C s
218 -0.173352 10 C s 257 0.173326 12 C s
296 0.162647 14 C s 354 -0.162623 16 C s
121 0.113756 6 C s 150 -0.113706 7 C s
86 0.101119 4 C s 183 -0.101121 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621785D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.231001 6 C s 150 0.231034 7 C s
325 0.165201 15 C s 218 -0.152292 10 C s
257 -0.152330 12 C s 43 -0.111586 2 C s
117 -0.085676 6 C s 146 -0.085688 7 C s
5 0.083139 1 Cl s 296 0.070295 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073475D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246578 14 C s 354 -0.246585 16 C s
82 -0.150162 4 C s 179 0.150167 8 C s
86 -0.139515 4 C s 183 0.139520 8 C s
121 -0.138518 6 C s 150 0.138501 7 C s
292 -0.089350 14 C s 350 0.089353 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915104D-01
MO Center= 3.3D-01, 4.0D-02, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270661 2 C s 5 0.255703 1 Cl s
51 0.247616 2 C s 325 -0.230969 15 C s
218 0.165715 10 C s 257 0.165720 12 C s
226 -0.143843 10 C s 265 -0.143847 12 C s
4 -0.140590 1 Cl s 6 0.111748 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118706D-01
MO Center= 8.1D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225462 6 C s 150 -0.225454 7 C s
218 0.158890 10 C s 257 -0.158893 12 C s
296 0.100368 14 C s 354 -0.100331 16 C s
125 0.086264 6 C s 154 -0.086256 7 C s
117 -0.078555 6 C s 146 0.078552 7 C s
Vector 24 Occ=2.000000D+00 E=-5.925982D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238389 15 C s 296 -0.195354 14 C s
354 -0.195374 16 C s 43 -0.174293 2 C s
5 0.142342 1 Cl s 51 0.110726 2 C s
449 0.097112 24 H s 6 0.087072 1 Cl s
16 -0.086243 1 Cl px 4 -0.080851 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.749012D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216827 2 C s 82 -0.188702 4 C s
179 -0.188715 8 C s 5 -0.114306 1 Cl s
68 0.102270 3 H s 86 -0.098920 4 C s
183 -0.098926 8 C s 333 -0.098609 15 C s
124 0.085916 6 C pz 67 0.083830 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375932D-01
MO Center= 2.8D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121469 8 C py 107 -0.115940 5 H s
204 -0.115902 9 H s 85 0.113045 4 C pz
220 -0.100007 10 C py 260 0.100373 12 C pz
153 -0.092489 7 C pz 123 0.091695 6 C py
46 0.086379 2 C pz 68 -0.086466 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334621D-01
MO Center= 5.0D-01, 4.4D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182791 10 C s 257 -0.182812 12 C s
86 0.142878 4 C s 183 -0.142851 8 C s
222 0.138670 10 C s 261 -0.138702 12 C s
82 0.113956 4 C s 179 -0.113983 8 C s
121 -0.105782 6 C s 150 0.105762 7 C s
Vector 28 Occ=2.000000D+00 E=-5.173119D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137572 2 C s 326 -0.099644 15 C px
68 0.094810 3 H s 122 0.093332 6 C px
151 0.093096 7 C px 226 -0.084100 10 C s
265 -0.084117 12 C s 439 -0.082401 23 H s
333 0.079808 15 C s 355 -0.076790 16 C px
Vector 29 Occ=2.000000D+00 E=-4.927173D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130400 1 Cl px 22 0.120151 1 Cl s
52 0.116907 2 C px 129 0.113372 6 C s
158 0.113320 7 C s 298 0.103609 14 C py
6 -0.098756 1 Cl s 357 -0.097495 16 C pz
44 -0.091701 2 C px 5 -0.086575 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.567840D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134811 24 H s 51 -0.130912 2 C s
16 0.128494 1 Cl px 326 -0.104459 15 C px
22 0.099710 1 Cl s 328 0.098755 15 C pz
355 -0.092620 16 C px 448 0.091695 24 H s
327 -0.090473 15 C py 297 -0.088225 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476813D-01
MO Center= 1.0D+00, -6.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116906 10 C s 261 -0.116904 12 C s
419 0.109846 21 H s 459 -0.109824 25 H s
355 -0.099225 16 C px 86 0.098730 4 C s
183 -0.098729 8 C s 297 0.099055 14 C px
180 0.093146 8 C px 83 -0.092600 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345369D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.211976 1 Cl px 51 -0.153736 2 C s
151 0.147428 7 C px 122 0.146401 6 C px
44 -0.137797 2 C px 7 -0.135447 1 Cl px
22 0.135455 1 Cl s 6 -0.111475 1 Cl s
155 0.109234 7 C px 389 -0.108779 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949555D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183321 1 Cl px 326 0.164161 15 C px
52 0.145067 2 C px 439 0.141770 23 H s
22 0.139671 1 Cl s 330 0.128859 15 C px
7 -0.117168 1 Cl px 322 0.112658 15 C px
44 -0.108265 2 C px 438 0.102672 23 H s
Vector 34 Occ=2.000000D+00 E=-3.880165D-01
MO Center= 5.1D-01, -9.4D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.132583 10 C s 261 -0.132667 12 C s
182 0.123826 8 C pz 125 -0.121835 6 C s
154 0.121654 7 C s 86 0.120880 4 C s
183 -0.121104 8 C s 84 0.116056 4 C py
357 -0.106311 16 C pz 300 0.098099 14 C s
Vector 35 Occ=2.000000D+00 E=-3.872016D-01
MO Center= -7.4D-01, -4.7D-02, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174951 7 C pz 123 0.173682 6 C py
16 -0.151891 1 Cl px 127 0.136143 6 C py
157 -0.135912 7 C pz 50 -0.127832 2 C pz
46 -0.121083 2 C pz 149 -0.115551 7 C pz
49 0.114283 2 C py 119 0.114713 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784829D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280166 4 C s 183 -0.280205 8 C s
185 0.199790 8 C py 89 0.185086 4 C pz
181 0.159883 8 C py 85 0.146126 4 C pz
304 -0.133861 14 C s 362 0.133873 16 C s
222 0.133141 10 C s 261 -0.133159 12 C s
Vector 37 Occ=2.000000D+00 E=-3.683678D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156076 16 C px 297 0.154548 14 C px
86 0.123502 4 C s 183 -0.123458 8 C s
222 0.115102 10 C s 261 -0.115171 12 C s
122 0.105147 6 C px 151 -0.105214 7 C px
125 -0.104328 6 C s 154 0.104359 7 C s
Vector 38 Occ=2.000000D+00 E=-3.601871D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199415 7 C py 124 0.187541 6 C pz
16 0.130939 1 Cl px 148 -0.128484 7 C py
120 0.120452 6 C pz 156 -0.119071 7 C py
128 0.109694 6 C pz 123 0.098533 6 C py
85 -0.096949 4 C pz 181 0.093334 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535706D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186608 16 C py 327 -0.177090 15 C py
299 0.173384 14 C pz 328 -0.155242 15 C pz
360 0.128221 16 C py 352 0.122343 16 C py
86 -0.119258 4 C s 183 0.119259 8 C s
303 0.115772 14 C pz 298 0.114766 14 C py
Vector 40 Occ=2.000000D+00 E=-3.433982D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147426 10 C pz 259 -0.141276 12 C py
299 -0.131073 14 C pz 328 0.123228 15 C pz
356 0.115378 16 C py 357 -0.112677 16 C pz
225 0.111291 10 C pz 263 -0.105870 12 C py
327 -0.106260 15 C py 16 -0.096183 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.401892D-01
MO Center= -3.8D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174550 1 Cl py 18 0.152962 1 Cl pz
86 0.135362 4 C s 183 -0.135402 8 C s
379 -0.135884 17 H s 399 0.135834 19 H s
20 0.107372 1 Cl py 122 -0.107161 6 C px
151 0.106977 7 C px 8 -0.106161 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289692D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154460 24 H s 51 0.152617 2 C s
419 -0.130684 21 H s 459 -0.130665 25 H s
326 0.122967 15 C px 16 -0.110154 1 Cl px
297 -0.110139 14 C px 355 -0.108281 16 C px
439 0.107597 23 H s 18 0.102321 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197041D-01
MO Center= 6.4D-01, -3.0D-02, 6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141250 10 C py 260 -0.128852 12 C pz
259 -0.127832 12 C py 224 0.112813 10 C py
107 -0.110970 5 H s 204 -0.110973 9 H s
221 0.107065 10 C pz 180 0.105129 8 C px
264 -0.104384 12 C pz 83 0.101748 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055087D-01
MO Center= 3.7D-02, 6.2D-02, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137332 11 H s 282 -0.137343 13 H s
17 0.115506 1 Cl py 182 0.108593 8 C pz
18 0.101721 1 Cl pz 84 0.101931 4 C py
389 0.099692 18 H s 409 -0.099729 20 H s
122 -0.093560 6 C px 151 0.093351 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011588D-01
MO Center= -2.2D+00, 5.6D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381404 1 Cl pz 17 -0.333954 1 Cl py
22 0.311782 1 Cl s 47 0.277321 2 C s
52 0.272633 2 C px 21 0.265475 1 Cl pz
9 -0.232521 1 Cl pz 20 -0.232531 1 Cl py
8 0.203515 1 Cl py 15 0.173631 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900515D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325688 1 Cl py 18 0.285617 1 Cl pz
20 0.227346 1 Cl py 21 0.199375 1 Cl pz
8 -0.195764 1 Cl py 9 -0.171678 1 Cl pz
14 0.145775 1 Cl py 83 -0.133013 4 C px
180 0.129921 8 C px 15 0.127840 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.266933D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787629 15 C s 129 1.720353 6 C s
158 1.720597 7 C s 245 -1.163443 11 H s
284 -1.163542 13 H s 304 1.003911 14 C s
362 1.004053 16 C s 70 -0.913147 3 H s
109 -0.827089 5 H s 206 -0.827023 9 H s
Vector 48 Occ=0.000000D+00 E= 9.761110D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.215259 6 C s 158 3.215200 7 C s
333 2.989942 15 C s 226 -2.343055 10 C s
265 -2.342775 12 C s 70 1.507984 3 H s
441 -1.400878 23 H s 51 -1.323987 2 C s
381 -1.264417 17 H s 401 -1.264193 19 H s
Vector 49 Occ=0.000000D+00 E= 1.349530D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273858 23 H s 109 -1.474994 5 H s
206 -1.474854 9 H s 391 -1.480337 18 H s
411 -1.480326 20 H s 334 -1.461535 15 C px
70 -1.354987 3 H s 421 1.282197 21 H s
461 1.282078 25 H s 22 1.219554 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.481808D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.513902 14 C s 362 -2.513745 16 C s
189 -2.365525 8 C py 109 -2.300563 5 H s
206 2.300721 9 H s 93 -2.229204 4 C pz
431 -1.933149 22 H s 471 1.933128 26 H s
227 -1.703306 10 C px 266 1.638858 12 C px
Vector 51 Occ=0.000000D+00 E= 2.567036D-02
MO Center= -1.7D+00, -5.1D-02, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.356339 1 Cl s 51 -3.727961 2 C s
52 2.791091 2 C px 333 -2.285642 15 C s
391 -1.763856 18 H s 411 -1.763719 20 H s
23 1.605647 1 Cl px 90 -1.453122 4 C s
187 -1.453019 8 C s 421 -1.193578 21 H s
Vector 52 Occ=0.000000D+00 E= 3.226775D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.724362 3 H s 109 -2.247169 5 H s
206 -2.244430 9 H s 54 2.207569 2 C pz
451 2.047809 24 H s 189 2.005272 8 C py
53 -1.980769 2 C py 93 -1.935250 4 C pz
51 1.829509 2 C s 22 -1.817149 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300761D-02
MO Center= 7.2D-01, 9.7D-02, -8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.220850 11 H s 284 -3.220952 13 H s
268 -2.568470 12 C pz 228 -2.431023 10 C py
391 1.945886 18 H s 411 -1.946402 20 H s
109 -1.910142 5 H s 206 1.913347 9 H s
92 -1.873710 4 C py 431 1.766279 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776216D-02
MO Center= 9.3D-01, -2.8D-02, 7.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.908948 1 Cl s 52 5.310650 2 C px
441 -4.255255 23 H s 334 3.987467 15 C px
333 -3.033893 15 C s 70 -2.846740 3 H s
268 2.587922 12 C pz 245 2.572682 11 H s
284 2.573011 13 H s 109 -2.517480 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877279D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309399 5 H s 206 -3.309376 9 H s
421 -2.845061 21 H s 461 2.844232 25 H s
189 2.674228 8 C py 304 2.678086 14 C s
362 -2.677506 16 C s 391 2.572518 18 H s
411 -2.573004 20 H s 93 2.548328 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.237827D-02
MO Center= -7.5D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.322887 1 Cl s 52 3.656883 2 C px
441 2.003356 23 H s 391 1.861203 18 H s
411 1.860229 20 H s 23 1.505661 1 Cl px
431 -1.447552 22 H s 471 -1.447981 26 H s
245 -1.192379 11 H s 284 -1.193026 13 H s
Vector 57 Occ=0.000000D+00 E= 6.439128D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.518684 23 H s 70 4.380867 3 H s
421 4.337092 21 H s 461 4.339368 25 H s
245 -4.200785 11 H s 284 -4.198908 13 H s
334 3.460959 15 C px 51 -3.428003 2 C s
305 -2.895536 14 C px 363 -2.884943 16 C px
Vector 58 Occ=0.000000D+00 E= 6.660650D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.490908 18 H s 411 -5.490596 20 H s
159 -3.613638 7 C px 130 3.574287 6 C px
431 -3.529531 22 H s 471 3.529753 26 H s
421 3.279698 21 H s 461 -3.278134 25 H s
109 -3.167037 5 H s 206 3.164616 9 H s
Vector 59 Occ=0.000000D+00 E= 6.990187D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.543740 24 H s 333 -4.727221 15 C s
70 -4.451014 3 H s 52 4.359023 2 C px
431 -4.275124 22 H s 471 -4.274523 26 H s
109 3.943853 5 H s 206 3.946555 9 H s
22 3.842035 1 Cl s 334 3.664257 15 C px
Vector 60 Occ=0.000000D+00 E= 7.148325D-02
MO Center= 8.3D-01, -1.9D-02, 5.7D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.482296 11 H s 284 -7.483059 13 H s
268 -6.830445 12 C pz 228 -6.553821 10 C py
381 -6.100194 17 H s 401 6.100558 19 H s
189 5.249138 8 C py 93 5.164538 4 C pz
109 4.456679 5 H s 206 -4.456174 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151259D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.463690 2 C s 451 -6.368456 24 H s
129 -6.074153 6 C s 158 -6.073793 7 C s
333 5.427590 15 C s 441 4.444770 23 H s
334 -4.110055 15 C px 381 3.898787 17 H s
401 3.896797 19 H s 226 -3.225124 10 C s
Vector 62 Occ=0.000000D+00 E= 9.052307D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.912123 2 C s 226 -10.785857 10 C s
265 -10.786267 12 C s 333 8.736027 15 C s
451 -3.978051 24 H s 91 3.497385 4 C px
188 3.428132 8 C px 441 3.217469 23 H s
227 2.538493 10 C px 334 -2.539573 15 C px
Vector 63 Occ=0.000000D+00 E= 9.300263D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.008456 17 H s 401 -5.008253 19 H s
431 -3.183780 22 H s 471 3.183815 26 H s
130 -2.986722 6 C px 159 2.948499 7 C px
391 -2.509408 18 H s 411 2.509829 20 H s
188 -2.460536 8 C px 91 2.416250 4 C px
Vector 64 Occ=0.000000D+00 E= 9.482425D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.580729 2 C s 129 -7.468712 6 C s
158 -7.470006 7 C s 70 5.212630 3 H s
54 5.132247 2 C pz 22 -4.857495 1 Cl s
53 -4.592537 2 C py 226 -3.402549 10 C s
265 -3.401806 12 C s 90 3.319414 4 C s
Vector 65 Occ=0.000000D+00 E= 1.041070D-01
MO Center= 3.2D-01, -5.0D-01, 5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.991293 18 H s 411 -8.991607 20 H s
381 -8.452973 17 H s 401 8.472139 19 H s
159 -8.112455 7 C px 130 8.053013 6 C px
431 7.420122 22 H s 471 -7.409565 26 H s
421 -6.759123 21 H s 461 6.756166 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046302D-01
MO Center= 1.2D-01, -8.3D-01, 9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.359441 10 C s 265 -15.361556 12 C s
51 15.000897 2 C s 333 13.820854 15 C s
91 6.026883 4 C px 188 5.897906 8 C px
451 5.545916 24 H s 381 -5.410538 17 H s
401 -5.379318 19 H s 129 5.040143 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088673D-01
MO Center= -9.5D-01, 2.6D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.130381 15 C s 22 -9.496579 1 Cl s
51 8.575905 2 C s 52 -6.532913 2 C px
441 5.451676 23 H s 381 4.908800 17 H s
401 4.911100 19 H s 334 -4.505206 15 C px
129 -4.384125 6 C s 158 -4.381413 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163164D-01
MO Center= 1.3D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.678915 4 C py 190 6.177348 8 C pz
304 6.095245 14 C s 362 -6.101003 16 C s
228 5.699391 10 C py 268 5.657252 12 C pz
109 5.363068 5 H s 206 -5.355608 9 H s
245 -5.280583 11 H s 284 5.267777 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167458D-01
MO Center= 8.7D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.496277 15 C s 51 -5.093756 2 C s
226 -4.444766 10 C s 265 -4.435743 12 C s
90 -4.354195 4 C s 187 -4.369088 8 C s
245 4.141352 11 H s 284 4.161356 13 H s
266 -3.604696 12 C px 93 -3.565017 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183371D-01
MO Center= -1.7D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.702984 2 C s 226 -7.388457 10 C s
265 -7.386778 12 C s 333 6.024981 15 C s
441 -4.862573 23 H s 391 4.792858 18 H s
411 4.795024 20 H s 22 -4.668532 1 Cl s
109 4.174161 5 H s 206 4.170337 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254901D-01
MO Center= 1.3D+00, -1.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.298838 15 C py 227 -3.852817 10 C px
336 3.769028 15 C pz 266 3.718355 12 C px
307 3.680197 14 C pz 364 3.624956 16 C py
91 3.247787 4 C px 188 -3.147850 8 C px
189 -2.760434 8 C py 93 -2.676273 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.257595D-01
MO Center= -2.0D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.135536 4 C pz 189 7.067805 8 C py
304 -6.826347 14 C s 362 6.824098 16 C s
267 -6.688720 12 C py 229 -6.091264 10 C pz
90 -4.760929 4 C s 187 4.760157 8 C s
381 4.609140 17 H s 401 -4.611158 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266609D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.664334 24 H s 22 7.070304 1 Cl s
52 6.907200 2 C px 226 -4.969821 10 C s
265 -4.967728 12 C s 334 4.909472 15 C px
70 4.588613 3 H s 129 4.100750 6 C s
158 4.096070 7 C s 441 -4.064100 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297286D-01
MO Center= 1.1D+00, 4.9D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.664548 2 C s 129 -10.025190 6 C s
158 -10.026027 7 C s 93 6.576437 4 C pz
189 -6.173540 8 C py 268 -5.522196 12 C pz
228 5.363332 10 C py 245 -4.530275 11 H s
284 -4.525655 13 H s 381 -4.057183 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321227D-01
MO Center= -1.3D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.207566 10 C pz 245 6.963280 11 H s
284 -6.963942 13 H s 267 6.737861 12 C py
268 -4.072312 12 C pz 228 -3.160666 10 C py
381 3.121393 17 H s 401 -3.123792 19 H s
307 -3.067428 14 C pz 364 -2.941948 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389745D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.584180 17 H s 401 -4.581460 19 H s
333 4.390051 15 C s 129 -3.783778 6 C s
158 -3.780999 7 C s 70 3.230532 3 H s
190 3.210008 8 C pz 92 -3.161195 4 C py
161 2.902934 7 C pz 188 -2.850619 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413505D-01
MO Center= 8.4D-01, -3.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.629395 6 C s 158 8.626422 7 C s
51 -7.705437 2 C s 22 7.051447 1 Cl s
52 6.407525 2 C px 451 -5.804322 24 H s
333 -5.681320 15 C s 266 5.183590 12 C px
227 5.088311 10 C px 70 -3.897737 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427736D-01
MO Center= -4.6D-01, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.304161 8 C py 93 6.141516 4 C pz
109 5.088521 5 H s 206 -5.080461 9 H s
90 -3.804091 4 C s 187 3.785708 8 C s
53 -3.708715 2 C py 188 -3.718724 8 C px
91 3.381667 4 C px 54 -3.262305 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438315D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.767873 15 C s 226 -6.311177 10 C s
265 -6.306669 12 C s 334 -5.594468 15 C px
90 -5.164197 4 C s 187 -5.172621 8 C s
451 -5.020197 24 H s 441 4.940273 23 H s
129 4.102236 6 C s 158 4.099741 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492506D-01
MO Center= 9.5D-01, 3.9D-02, -4.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.048872 8 C py 93 7.009367 4 C pz
229 6.303987 10 C pz 267 5.858491 12 C py
109 5.056897 5 H s 206 -5.057934 9 H s
306 4.702243 14 C py 365 4.662103 16 C pz
159 -4.438648 7 C px 130 4.389882 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527270D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.423007 15 C px 51 8.255632 2 C s
441 8.169740 23 H s 70 7.195489 3 H s
22 -6.848578 1 Cl s 54 5.723529 2 C pz
52 -5.582738 2 C px 53 -5.226910 2 C py
268 -4.036197 12 C pz 228 3.968566 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569544D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.548083 1 Cl s 52 9.580473 2 C px
333 -6.466840 15 C s 70 -6.017878 3 H s
268 5.650846 12 C pz 228 -5.405860 10 C py
92 -5.317789 4 C py 129 -5.327513 6 C s
158 -5.324685 7 C s 245 5.171745 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622524D-01
MO Center= 1.3D+00, -4.0D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.983824 14 C s 362 -12.979428 16 C s
90 8.216601 4 C s 187 -8.216952 8 C s
226 -7.200765 10 C s 265 7.205823 12 C s
129 6.890707 6 C s 158 -6.896900 7 C s
267 5.938971 12 C py 229 5.815033 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633855D-01
MO Center= -1.4D+00, -7.8D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.822752 2 C s 54 7.408563 2 C pz
53 -6.361605 2 C py 70 5.507639 3 H s
226 -5.117033 10 C s 265 -5.112731 12 C s
381 -4.424571 17 H s 401 -4.425475 19 H s
129 -4.326395 6 C s 158 -4.331098 7 C s
Vector 85 Occ=0.000000D+00 E= 1.693046D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.778130 15 C s 451 -8.861504 24 H s
22 -8.735517 1 Cl s 51 8.631555 2 C s
70 8.458258 3 H s 52 -7.565290 2 C px
431 6.777368 22 H s 471 6.769874 26 H s
54 6.161170 2 C pz 53 -5.682147 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695513D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.347289 21 H s 461 -8.343770 25 H s
268 -7.557112 12 C pz 228 -7.315876 10 C py
381 -7.293693 17 H s 401 7.276522 19 H s
245 6.791077 11 H s 284 -6.806931 13 H s
391 6.618716 18 H s 411 -6.609281 20 H s
Vector 87 Occ=0.000000D+00 E= 1.750119D-01
MO Center= -3.6D-01, -5.6D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.148516 6 C s 158 -7.147849 7 C s
304 6.567610 14 C s 362 -6.566663 16 C s
90 6.049629 4 C s 187 -6.053014 8 C s
189 5.865979 8 C py 381 -5.428635 17 H s
391 -5.404585 18 H s 401 5.429147 19 H s
Vector 88 Occ=0.000000D+00 E= 1.794390D-01
MO Center= 4.5D-02, 6.5D-02, -7.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.127069 10 C py 268 10.102681 12 C pz
245 -7.468761 11 H s 284 7.471231 13 H s
93 -5.856053 4 C pz 189 -5.882425 8 C py
307 -5.707922 14 C pz 364 -5.363966 16 C py
391 5.168719 18 H s 411 -5.168083 20 H s
Vector 89 Occ=0.000000D+00 E= 1.818860D-01
MO Center= 1.2D+00, 1.2D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.394924 16 C px 305 9.215572 14 C px
334 -8.362068 15 C px 333 -7.355864 15 C s
421 -6.146502 21 H s 461 -6.148450 25 H s
51 5.566343 2 C s 90 5.027977 4 C s
187 5.028410 8 C s 441 4.388876 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852688D-01
MO Center= 8.8D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.321164 24 H s 381 -9.294514 17 H s
401 -9.292585 19 H s 129 8.596601 6 C s
158 8.597502 7 C s 51 -7.118906 2 C s
131 -5.366542 6 C py 161 5.229870 7 C pz
22 5.054954 1 Cl s 190 -5.067156 8 C pz
Vector 91 Occ=0.000000D+00 E= 1.897871D-01
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.926941 2 C s 226 -11.098447 10 C s
265 -11.100501 12 C s 90 10.268287 4 C s
187 10.266466 8 C s 227 8.170554 10 C px
91 7.937982 4 C px 266 7.973942 12 C px
188 7.845551 8 C px 129 -7.026324 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938564D-01
MO Center= 1.9D-01, -9.2D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.859711 14 C s 362 -13.862212 16 C s
92 11.940075 4 C py 190 11.956514 8 C pz
53 8.991185 2 C py 90 8.385071 4 C s
187 -8.384631 8 C s 54 7.881316 2 C pz
381 7.888763 17 H s 401 -7.892757 19 H s
Vector 93 Occ=0.000000D+00 E= 1.990576D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.441226 14 C s 362 -16.445495 16 C s
268 13.254469 12 C pz 228 12.770361 10 C py
90 10.633009 4 C s 187 -10.627723 8 C s
245 -8.218739 11 H s 284 8.217637 13 H s
129 7.976279 6 C s 158 -7.974164 7 C s
Vector 94 Occ=0.000000D+00 E= 2.012046D-01
MO Center= 1.2D+00, -7.3D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.791324 15 C s 451 -15.957361 24 H s
51 13.965532 2 C s 334 -12.677453 15 C px
129 -12.507596 6 C s 158 -12.515314 7 C s
226 -8.931318 10 C s 265 -8.924445 12 C s
266 -8.390090 12 C px 441 8.378856 23 H s
Vector 95 Occ=0.000000D+00 E= 2.038151D-01
MO Center= -2.8D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.413576 6 C px 159 -18.244324 7 C px
381 -15.719309 17 H s 401 15.762154 19 H s
91 -15.086901 4 C px 188 15.060115 8 C px
267 -14.276080 12 C py 229 -13.664213 10 C pz
391 10.671092 18 H s 411 -10.679037 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097139D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.457867 10 C px 266 -16.527179 12 C px
304 -16.196958 14 C s 362 16.187521 16 C s
307 -15.053764 14 C pz 335 -14.373737 15 C py
364 -13.970851 16 C py 336 -12.613326 15 C pz
365 9.268845 16 C pz 265 -8.895070 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108540D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.436136 15 C s 52 -28.339489 2 C px
226 -27.736789 10 C s 265 -27.726220 12 C s
22 -23.601164 1 Cl s 129 18.835931 6 C s
158 18.836365 7 C s 51 14.336139 2 C s
91 14.330276 4 C px 188 14.127290 8 C px
Vector 98 Occ=0.000000D+00 E= 2.125006D-01
MO Center= 4.0D-01, -7.4D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.563855 2 C s 226 -23.641074 10 C s
265 -23.624351 12 C s 129 -19.399549 6 C s
158 -19.414082 7 C s 90 14.023857 4 C s
187 14.008024 8 C s 333 10.541992 15 C s
266 9.773359 12 C px 451 9.586879 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179740D-01
MO Center= -5.7D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.938575 7 C py 132 21.356751 6 C pz
190 -16.349702 8 C pz 92 -15.145047 4 C py
266 -13.193417 12 C px 227 12.952985 10 C px
90 12.742063 4 C s 187 -12.750111 8 C s
93 11.905422 4 C pz 229 11.550086 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267908D-01
MO Center= 7.2D-01, -9.9D-02, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.291564 15 C s 226 -17.150502 10 C s
265 -17.149693 12 C s 90 -10.111729 4 C s
187 -10.113808 8 C s 93 -7.289727 4 C pz
189 7.308239 8 C py 129 7.183099 6 C s
158 7.183203 7 C s 307 -6.598884 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.341052D-01
MO Center= 2.9D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.791892 10 C s 265 13.796653 12 C s
129 -9.731950 6 C s 158 -9.739008 7 C s
333 -6.824606 15 C s 52 -6.469378 2 C px
90 5.883768 4 C s 187 5.874317 8 C s
190 5.825898 8 C pz 363 5.711174 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394217D-01
MO Center= -4.8D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.633419 8 C pz 229 -17.226045 10 C pz
92 16.784921 4 C py 267 -16.644987 12 C py
53 13.860192 2 C py 93 -12.438432 4 C pz
54 12.158051 2 C pz 160 -10.616189 7 C py
91 -10.049862 4 C px 188 9.793162 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436370D-01
MO Center= 5.7D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.784140 12 C py 304 30.206110 14 C s
362 -30.205740 16 C s 229 29.849738 10 C pz
90 24.772987 4 C s 187 -24.797451 8 C s
129 19.760909 6 C s 158 -19.643193 7 C s
228 19.160588 10 C py 268 14.806922 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459377D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.412917 6 C s 158 25.512084 7 C s
226 -24.568538 10 C s 265 -24.638133 12 C s
333 10.736149 15 C s 93 -10.607603 4 C pz
189 10.295649 8 C py 91 9.200963 4 C px
188 9.027889 8 C px 227 8.749614 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544674D-01
MO Center= 1.0D+00, 2.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.273471 2 C px 22 15.602664 1 Cl s
129 14.158213 6 C s 158 14.154959 7 C s
226 -10.891856 10 C s 265 -10.891350 12 C s
266 9.940895 12 C px 227 9.849745 10 C px
334 8.147654 15 C px 451 7.395125 24 H s
Vector 106 Occ=0.000000D+00 E= 2.713413D-01
MO Center= 1.9D-01, 6.2D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.391697 2 C px 129 18.260763 6 C s
158 18.263164 7 C s 22 17.488729 1 Cl s
226 -17.184775 10 C s 265 -17.187311 12 C s
333 13.311186 15 C s 90 -11.837836 4 C s
187 -11.833838 8 C s 51 -9.746211 2 C s
Vector 107 Occ=0.000000D+00 E= 2.745155D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.894001 7 C py 132 10.235508 6 C pz
190 -8.524428 8 C pz 92 -7.941211 4 C py
307 7.958441 14 C pz 364 7.769356 16 C py
53 -6.486898 2 C py 335 6.297081 15 C py
226 -5.947956 10 C s 265 5.945911 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778059D-01
MO Center= -8.9D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.280458 1 Cl s 52 40.208101 2 C px
333 -32.233192 15 C s 266 13.691258 12 C px
227 13.581900 10 C px 23 11.939798 1 Cl px
129 10.973085 6 C s 158 10.965863 7 C s
226 -8.661656 10 C s 229 8.664342 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859380D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.674856 2 C s 333 10.567336 15 C s
90 -9.978931 4 C s 187 -9.983517 8 C s
22 9.749945 1 Cl s 266 -5.303518 12 C px
227 -5.271745 10 C px 304 4.140605 14 C s
362 4.134261 16 C s 52 3.709530 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985138D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.775867 2 C s 333 16.717476 15 C s
226 -13.459451 10 C s 265 -13.466380 12 C s
54 7.147382 2 C pz 381 -6.940451 17 H s
401 -6.940241 19 H s 53 -6.286455 2 C py
161 6.043278 7 C pz 129 -5.767402 6 C s
Vector 111 Occ=0.000000D+00 E= 2.993842D-01
MO Center= 8.2D-01, -4.6D-02, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.296788 12 C py 229 9.693396 10 C pz
189 -9.264350 8 C py 93 -9.071978 4 C pz
159 7.219571 7 C px 130 -7.057227 6 C px
91 6.077583 4 C px 305 -5.920596 14 C px
363 5.860929 16 C px 188 -5.712815 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032377D-01
MO Center= 1.6D+00, -2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.158604 12 C px 227 16.948368 10 C px
365 16.521698 16 C pz 306 15.654258 14 C py
90 12.269535 4 C s 187 -12.270061 8 C s
431 10.448571 22 H s 471 -10.448124 26 H s
129 9.420280 6 C s 158 -9.421831 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114497D-01
MO Center= 1.2D+00, -8.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.398945 2 C s 334 -10.554329 15 C px
329 -8.243661 15 C s 441 8.190837 23 H s
159 -7.418809 7 C px 129 -7.169474 6 C s
130 -7.185855 6 C px 158 -7.186335 7 C s
54 6.313623 2 C pz 131 -5.555916 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152228D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.162481 12 C px 188 -6.101914 8 C px
91 6.043239 4 C px 227 -6.050481 10 C px
125 -5.972409 6 C s 154 5.950962 7 C s
335 5.500060 15 C py 307 5.225103 14 C pz
222 -5.143525 10 C s 261 5.135372 12 C s
Vector 115 Occ=0.000000D+00 E= 3.160737D-01
MO Center= 6.5D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 24.002258 2 C px 22 22.506901 1 Cl s
333 -14.416328 15 C s 51 -12.485686 2 C s
334 11.484729 15 C px 54 -8.779169 2 C pz
53 8.571403 2 C py 226 8.078065 10 C s
265 8.073374 12 C s 91 -7.545585 4 C px
Vector 116 Occ=0.000000D+00 E= 3.256143D-01
MO Center= 6.7D-01, -1.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.612446 8 C py 93 11.711235 4 C pz
267 -10.513455 12 C py 227 10.393969 10 C px
229 -9.982892 10 C pz 266 -9.966798 12 C px
109 6.289446 5 H s 206 -6.298222 9 H s
92 6.210644 4 C py 91 -5.002389 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276248D-01
MO Center= 6.7D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.047950 10 C s 265 18.048564 12 C s
129 -15.825509 6 C s 158 -15.816144 7 C s
52 -15.359017 2 C px 22 -12.992872 1 Cl s
266 -9.388294 12 C px 227 -9.320855 10 C px
86 6.662223 4 C s 183 6.654026 8 C s
Vector 118 Occ=0.000000D+00 E= 3.316362D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.847422 2 C s 90 14.787484 4 C s
187 14.791253 8 C s 129 -14.156846 6 C s
158 -14.152991 7 C s 226 -13.096047 10 C s
265 -13.098145 12 C s 52 12.620999 2 C px
266 11.483658 12 C px 227 11.273003 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346652D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.707547 14 C s 362 -13.702978 16 C s
92 8.369942 4 C py 228 8.398621 10 C py
268 7.832214 12 C pz 109 7.645317 5 H s
188 -7.620738 8 C px 206 -7.646919 9 H s
190 7.322198 8 C pz 91 7.073747 4 C px
Vector 120 Occ=0.000000D+00 E= 3.440081D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.237693 2 C s 129 -25.754470 6 C s
158 -25.753614 7 C s 22 -23.666507 1 Cl s
90 18.150664 4 C s 187 18.147932 8 C s
226 -15.896451 10 C s 265 -15.895283 12 C s
333 15.857855 15 C s 93 15.674758 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.482988D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.762171 12 C pz 228 23.189347 10 C py
93 -15.507949 4 C pz 189 -14.454489 8 C py
245 -12.941330 11 H s 284 12.942321 13 H s
222 10.162042 10 C s 261 -10.163234 12 C s
190 9.458463 8 C pz 92 7.553606 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588799D-01
MO Center= 8.2D-01, 1.4D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.269307 2 C s 226 -27.937027 10 C s
265 -27.750674 12 C s 333 25.308207 15 C s
22 -13.778950 1 Cl s 54 9.072345 2 C pz
53 -8.139550 2 C py 70 5.408421 3 H s
90 5.355874 4 C s 187 5.262045 8 C s
Vector 123 Occ=0.000000D+00 E= 3.590904D-01
MO Center= 7.4D-01, 7.9D-03, 2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.898533 12 C pz 229 -8.434596 10 C pz
228 7.878717 10 C py 267 -7.224249 12 C py
189 -6.923978 8 C py 284 6.725563 13 H s
93 -6.676867 4 C pz 245 -6.667779 11 H s
125 6.178836 6 C s 154 -6.156429 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707874D-01
MO Center= -8.7D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.773534 7 C px 130 21.471934 6 C px
391 13.350454 18 H s 411 -13.349545 20 H s
188 12.231122 8 C px 91 -12.115102 4 C px
304 -10.358016 14 C s 362 10.357095 16 C s
381 -10.332004 17 H s 401 10.330830 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802382D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.554718 15 C s 129 -15.736725 6 C s
158 -15.731713 7 C s 334 -14.424043 15 C px
266 -12.021057 12 C px 227 -11.707792 10 C px
451 -11.707322 24 H s 304 9.848092 14 C s
362 9.856683 16 C s 92 -9.277722 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826086D-01
MO Center= 1.3D-01, 5.4D-02, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.622145 4 C pz 189 10.925836 8 C py
130 -10.843583 6 C px 159 10.611061 7 C px
53 -8.337591 2 C py 304 -8.037457 14 C s
362 8.020509 16 C s 228 -7.808542 10 C py
268 -7.616010 12 C pz 54 -7.304038 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.917271D-01
MO Center= 6.5D-01, -6.2D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.886573 2 C s 129 -20.690068 6 C s
158 -20.675657 7 C s 333 -16.438172 15 C s
90 11.149183 4 C s 187 11.165102 8 C s
266 8.421049 12 C px 227 8.248428 10 C px
304 -8.052615 14 C s 362 -8.016443 16 C s
Vector 128 Occ=0.000000D+00 E= 3.942874D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.254161 14 C s 362 -32.261601 16 C s
90 20.916572 4 C s 187 -20.898636 8 C s
129 17.756142 6 C s 158 -17.785658 7 C s
226 -16.027535 10 C s 265 16.017173 12 C s
364 9.724017 16 C py 307 9.383527 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.316994D-01
MO Center= -5.7D-01, 4.5D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.074284 10 C s 265 9.075855 12 C s
54 -6.661585 2 C pz 51 -6.527033 2 C s
53 5.768752 2 C py 47 5.276743 2 C s
70 -5.204020 3 H s 329 -4.416325 15 C s
333 -4.090806 15 C s 129 -3.804572 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335176D-01
MO Center= 3.4D-01, -3.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.090166 2 C px 22 13.679336 1 Cl s
333 -10.507825 15 C s 51 -8.857131 2 C s
125 -7.373669 6 C s 154 -7.372074 7 C s
268 6.739504 12 C pz 228 -6.076898 10 C py
334 -5.829179 15 C px 441 5.458713 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397686D-01
MO Center= -8.2D-01, -7.9D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.692736 1 Cl s 52 14.561740 2 C px
333 -8.779626 15 C s 125 7.906640 6 C s
154 7.904415 7 C s 451 7.940347 24 H s
51 -6.951513 2 C s 334 6.161524 15 C px
381 -5.873840 17 H s 401 -5.871391 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453656D-01
MO Center= -4.6D-01, -1.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.809953 4 C s 183 -7.808372 8 C s
267 7.033613 12 C py 229 6.767778 10 C pz
90 6.069110 4 C s 187 -6.069019 8 C s
222 5.733133 10 C s 261 -5.736405 12 C s
129 5.300084 6 C s 158 -5.302634 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564989D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.445580 14 C s 362 -14.438257 16 C s
90 10.454897 4 C s 187 -10.456132 8 C s
265 9.012583 12 C s 129 8.874092 6 C s
158 -8.879929 7 C s 226 -8.905690 10 C s
92 5.916506 4 C py 190 5.745186 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577568D-01
MO Center= 9.5D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.930205 10 C s 265 19.883160 12 C s
51 -17.332108 2 C s 52 -10.129424 2 C px
333 -9.793337 15 C s 22 -8.657888 1 Cl s
54 -7.159895 2 C pz 227 -6.940716 10 C px
266 -6.942232 12 C px 329 -5.964613 15 C s
Vector 135 Occ=0.000000D+00 E= 4.682045D-01
MO Center= 1.2D-01, -8.9D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.532425 2 C s 129 -8.769572 6 C s
158 -8.767024 7 C s 333 5.842911 15 C s
329 5.639710 15 C s 47 4.354841 2 C s
226 -3.824897 10 C s 265 -3.827397 12 C s
190 3.541726 8 C pz 334 -3.396843 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779539D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.928181 1 Cl s 52 14.153919 2 C px
51 -9.717856 2 C s 333 -8.505832 15 C s
334 5.913929 15 C px 90 -5.809248 4 C s
129 5.790024 6 C s 158 5.791093 7 C s
187 -5.806665 8 C s 47 -5.610126 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836386D-01
MO Center= -6.1D-02, 6.2D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.168474 6 C s 158 10.169657 7 C s
226 -6.686822 10 C s 265 -6.686963 12 C s
329 6.125915 15 C s 333 5.111551 15 C s
86 4.566519 4 C s 183 4.564556 8 C s
51 -4.439225 2 C s 268 -4.452670 12 C pz
Vector 138 Occ=0.000000D+00 E= 4.995291D-01
MO Center= -1.1D+00, 9.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.592493 14 C s 362 -14.590370 16 C s
90 10.359380 4 C s 187 -10.353134 8 C s
129 8.618937 6 C s 158 -8.625385 7 C s
226 -6.941329 10 C s 265 6.933841 12 C s
267 6.076862 12 C py 229 5.617743 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.081357D-01
MO Center= 1.9D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.889172 14 C s 362 -11.890087 16 C s
90 6.217754 4 C s 187 -6.209350 8 C s
86 -6.122230 4 C s 183 6.137380 8 C s
129 5.365075 6 C s 158 -5.351024 7 C s
266 -4.708350 12 C px 227 4.445497 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111555D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.198122 2 C s 226 -15.046818 10 C s
265 -15.054724 12 C s 333 14.949475 15 C s
22 -8.989664 1 Cl s 47 -7.935478 2 C s
91 5.919377 4 C px 188 5.838859 8 C px
267 5.658335 12 C py 229 -5.559665 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182507D-01
MO Center= 4.3D-01, 2.9D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.638422 10 C s 265 14.652009 12 C s
333 -12.509458 15 C s 300 -8.984168 14 C s
358 -8.988347 16 C s 90 7.511427 4 C s
187 7.489164 8 C s 22 -5.392208 1 Cl s
129 -5.256879 6 C s 158 -5.275584 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188615D-01
MO Center= 9.3D-01, -1.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.510950 4 C s 187 -9.525821 8 C s
129 8.131419 6 C s 158 -8.128618 7 C s
304 7.811845 14 C s 362 -7.810293 16 C s
222 6.603551 10 C s 261 -6.601606 12 C s
267 6.167401 12 C py 226 -5.780912 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228408D-01
MO Center= 4.0D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.430933 1 Cl s 129 13.462424 6 C s
158 13.459363 7 C s 51 -10.876915 2 C s
226 -8.085091 10 C s 265 -8.082798 12 C s
52 7.155811 2 C px 93 -6.498338 4 C pz
189 6.505316 8 C py 90 -6.142742 4 C s
Vector 144 Occ=0.000000D+00 E= 5.323250D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.999797 1 Cl s 51 -12.472233 2 C s
333 -11.288076 15 C s 52 10.850100 2 C px
129 9.114644 6 C s 158 9.112746 7 C s
300 6.227594 14 C s 358 6.225265 16 C s
329 -5.815253 15 C s 266 5.153506 12 C px
Vector 145 Occ=0.000000D+00 E= 5.444015D-01
MO Center= 1.2D+00, -2.6D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.622934 4 C s 183 -7.623083 8 C s
267 6.942986 12 C py 229 6.673541 10 C pz
431 -6.155303 22 H s 471 6.154581 26 H s
306 -5.555310 14 C py 365 -5.104644 16 C pz
381 5.045624 17 H s 401 -5.043632 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525376D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.299478 15 C s 129 7.832266 6 C s
158 7.840314 7 C s 226 -7.587033 10 C s
265 -7.593599 12 C s 451 -7.080651 24 H s
47 6.508595 2 C s 381 5.021064 17 H s
401 5.030677 19 H s 161 -4.747537 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548751D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.180240 10 C s 261 -7.182829 12 C s
90 4.927126 4 C s 187 -4.936326 8 C s
363 -4.750274 16 C px 305 4.716948 14 C px
131 4.442045 6 C py 161 4.210921 7 C pz
381 4.198422 17 H s 401 -4.190928 19 H s
Vector 148 Occ=0.000000D+00 E= 5.613707D-01
MO Center= 5.4D-01, -2.8D-02, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.026972 6 C s 154 -10.024584 7 C s
304 7.964148 14 C s 362 -7.964202 16 C s
229 7.694390 10 C pz 267 7.607217 12 C py
90 5.547678 4 C s 187 -5.550361 8 C s
226 -3.983536 10 C s 265 3.979323 12 C s
Vector 149 Occ=0.000000D+00 E= 5.667024D-01
MO Center= 5.3D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.359537 15 C s 226 -6.998402 10 C s
265 -7.003041 12 C s 329 6.370943 15 C s
129 4.736036 6 C s 158 4.741333 7 C s
90 -3.848785 4 C s 187 -3.842025 8 C s
86 3.678170 4 C s 183 3.676070 8 C s
Vector 150 Occ=0.000000D+00 E= 5.814730D-01
MO Center= 1.6D-01, 8.8D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.345532 2 C px 22 8.789478 1 Cl s
51 6.334550 2 C s 333 -5.778102 15 C s
329 -5.387870 15 C s 300 4.265192 14 C s
358 4.259129 16 C s 190 4.213440 8 C pz
92 -4.154714 4 C py 86 3.824961 4 C s
Vector 151 Occ=0.000000D+00 E= 5.834478D-01
MO Center= 8.3D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.458781 2 C s 226 -13.196311 10 C s
265 -13.197817 12 C s 22 -7.260811 1 Cl s
333 5.721910 15 C s 222 5.355345 10 C s
261 5.357254 12 C s 129 5.160187 6 C s
158 5.162924 7 C s 334 -4.617635 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842270D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.959139 10 C s 261 -6.955262 12 C s
300 6.828957 14 C s 358 -6.810260 16 C s
228 4.379150 10 C py 268 4.374871 12 C pz
306 -4.139719 14 C py 365 -4.141632 16 C pz
130 3.863433 6 C px 159 -3.828165 7 C px
Vector 153 Occ=0.000000D+00 E= 5.876476D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.598244 14 C s 358 8.610331 16 C s
333 -8.342788 15 C s 329 -8.164966 15 C s
47 -4.934335 2 C s 304 -4.338953 14 C s
362 -4.335001 16 C s 70 4.241422 3 H s
129 4.205366 6 C s 158 4.207647 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935597D-01
MO Center= -5.7D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.212780 10 C s 261 -6.208515 12 C s
229 4.001057 10 C pz 267 3.992748 12 C py
224 -2.714996 10 C py 127 2.537051 6 C py
264 -2.479397 12 C pz 364 -2.467630 16 C py
156 2.375719 7 C py 304 -2.334857 14 C s
Vector 155 Occ=0.000000D+00 E= 5.979863D-01
MO Center= 3.3D-01, -2.4D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.253906 15 C s 226 -5.908984 10 C s
265 -5.909379 12 C s 222 5.462837 10 C s
261 5.450834 12 C s 51 -5.388919 2 C s
22 5.277001 1 Cl s 90 -5.097123 4 C s
187 -5.095531 8 C s 129 4.637556 6 C s
Vector 156 Occ=0.000000D+00 E= 6.026022D-01
MO Center= 7.8D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.750666 6 C s 154 -9.752880 7 C s
222 9.500956 10 C s 261 -9.512655 12 C s
304 -7.673945 14 C s 362 7.676122 16 C s
267 -5.142819 12 C py 229 -4.996733 10 C pz
91 -4.374693 4 C px 161 -4.366728 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178826D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.650866 6 C s 154 12.651223 7 C s
86 11.745442 4 C s 183 -11.743515 8 C s
222 8.354589 10 C s 261 -8.352617 12 C s
304 -6.290621 14 C s 362 6.291225 16 C s
161 4.373476 7 C pz 131 4.314638 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204541D-01
MO Center= 1.6D+00, -3.5D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.548440 15 C s 451 -6.546296 24 H s
226 6.402968 10 C s 265 6.403327 12 C s
129 -6.078808 6 C s 158 -6.079397 7 C s
300 -4.654097 14 C s 358 -4.648968 16 C s
47 4.424767 2 C s 69 -4.202594 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250639D-01
MO Center= 4.2D-01, -5.1D-02, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.709786 2 C s 52 10.253192 2 C px
22 8.848392 1 Cl s 86 -8.761889 4 C s
183 -8.763109 8 C s 129 7.673519 6 C s
158 7.671991 7 C s 226 -6.673139 10 C s
265 -6.672172 12 C s 54 -6.273711 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341536D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.921512 10 C px 266 -7.948425 12 C px
125 7.544880 6 C s 154 -7.545739 7 C s
300 -7.374268 14 C s 358 7.387275 16 C s
90 5.737994 4 C s 187 -5.728283 8 C s
304 5.083126 14 C s 362 -5.089123 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379459D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.933596 6 C s 158 13.936056 7 C s
226 -13.860830 10 C s 265 -13.863713 12 C s
22 13.287512 1 Cl s 52 10.622623 2 C px
300 9.730597 14 C s 358 9.723789 16 C s
227 9.097670 10 C px 266 9.118100 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423798D-01
MO Center= 2.1D-01, -1.7D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.524296 1 Cl s 51 -20.422017 2 C s
52 10.114092 2 C px 90 -10.100928 4 C s
187 -10.103347 8 C s 125 9.466091 6 C s
154 9.453706 7 C s 329 -5.936176 15 C s
129 5.891054 6 C s 158 5.889499 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507868D-01
MO Center= 8.1D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.597313 2 C px 51 11.592583 2 C s
22 8.887745 1 Cl s 226 -8.502552 10 C s
265 -8.505474 12 C s 334 6.470077 15 C px
227 6.293761 10 C px 266 6.250676 12 C px
268 6.153214 12 C pz 228 -5.286233 10 C py
Vector 164 Occ=0.000000D+00 E= 6.532097D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.107495 14 C s 362 -14.106155 16 C s
267 13.129984 12 C py 229 12.768805 10 C pz
130 -9.755663 6 C px 159 9.527927 7 C px
222 -9.419259 10 C s 261 9.410375 12 C s
227 -9.071903 10 C px 91 8.895375 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617528D-01
MO Center= 8.4D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.764034 10 C s 261 8.761497 12 C s
92 8.035813 4 C py 190 7.998408 8 C pz
160 -7.444536 7 C py 132 -7.300565 6 C pz
365 5.964221 16 C pz 306 5.911991 14 C py
304 4.874157 14 C s 362 -4.875242 16 C s
Vector 166 Occ=0.000000D+00 E= 6.654997D-01
MO Center= 8.8D-01, -4.1D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.183517 12 C px 365 10.089667 16 C pz
227 9.895186 10 C px 306 9.225705 14 C py
90 8.753771 4 C s 187 -8.754618 8 C s
307 -7.744170 14 C pz 364 -6.555445 16 C py
335 -6.013132 15 C py 159 -5.640849 7 C px
Vector 167 Occ=0.000000D+00 E= 6.670671D-01
MO Center= -4.1D-01, -6.1D-02, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.181159 1 Cl s 226 -21.567482 10 C s
265 -21.579765 12 C s 51 19.810451 2 C s
52 19.489538 2 C px 227 9.895854 10 C px
266 9.944506 12 C px 329 7.475201 15 C s
6 -7.422878 1 Cl s 54 6.005008 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.740982D-01
MO Center= 4.4D-01, 4.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.115913 10 C s 261 -10.112616 12 C s
228 9.646197 10 C py 268 9.656263 12 C pz
300 5.927087 14 C s 358 -5.928100 16 C s
245 -5.147471 11 H s 284 5.146698 13 H s
244 -4.937008 11 H s 283 4.937210 13 H s
Vector 169 Occ=0.000000D+00 E= 6.806693D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.524376 6 C s 158 16.531672 7 C s
329 13.806639 15 C s 51 -11.733802 2 C s
334 8.519028 15 C px 125 -7.610357 6 C s
154 -7.613576 7 C s 159 7.210628 7 C px
130 7.038729 6 C px 86 -6.763709 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931566D-01
MO Center= 4.2D-01, 4.2D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.782962 8 C py 93 12.674569 4 C pz
222 -10.477932 10 C s 261 10.479766 12 C s
109 6.986811 5 H s 206 -6.985723 9 H s
268 -6.661396 12 C pz 159 6.425647 7 C px
130 -6.359880 6 C px 227 6.008459 10 C px
Vector 171 Occ=0.000000D+00 E= 6.990933D-01
MO Center= 1.7D-01, -3.5D-02, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.501416 12 C pz 228 17.834576 10 C py
93 -12.841874 4 C pz 189 -12.195047 8 C py
159 11.539062 7 C px 130 -11.263347 6 C px
245 -7.935974 11 H s 284 7.939661 13 H s
222 7.745448 10 C s 261 -7.764221 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008041D-01
MO Center= 1.4D+00, -1.9D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.455296 6 C s 158 -18.456349 7 C s
51 16.978606 2 C s 334 -14.284643 15 C px
333 9.493621 15 C s 363 7.419659 16 C px
305 7.289768 14 C px 450 -6.914410 24 H s
93 6.483138 4 C pz 227 -6.440587 10 C px
Vector 173 Occ=0.000000D+00 E= 7.044130D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.469811 2 C s 226 -33.718554 10 C s
265 -33.716858 12 C s 333 32.459996 15 C s
22 -20.526725 1 Cl s 129 -17.113778 6 C s
158 -17.114498 7 C s 54 13.837244 2 C pz
334 -12.998602 15 C px 53 -12.556523 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131450D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.442658 6 C px 159 -13.450266 7 C px
304 12.307336 14 C s 362 -12.310021 16 C s
90 12.023368 4 C s 187 -12.015536 8 C s
300 9.564171 14 C s 358 -9.564776 16 C s
267 8.831228 12 C py 229 8.349254 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.185976D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.507937 15 C s 47 -17.186585 2 C s
226 -15.149793 10 C s 265 -15.144828 12 C s
129 11.792232 6 C s 158 11.787416 7 C s
86 10.671145 4 C s 183 10.676520 8 C s
189 6.829479 8 C py 329 -6.779816 15 C s
Vector 176 Occ=0.000000D+00 E= 7.207605D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.284052 2 C s 226 -18.930833 10 C s
265 -18.936221 12 C s 333 14.779471 15 C s
22 -11.941913 1 Cl s 268 -11.034718 12 C pz
228 10.674374 10 C py 329 10.026095 15 C s
54 9.691168 2 C pz 53 -8.726594 2 C py
Vector 177 Occ=0.000000D+00 E= 7.275080D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.421744 2 C s 129 -16.601888 6 C s
158 -16.596735 7 C s 90 14.988875 4 C s
187 14.992390 8 C s 222 13.265231 10 C s
261 13.262470 12 C s 226 -11.057761 10 C s
265 -11.064282 12 C s 93 10.858973 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333248D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.758310 14 C s 362 -28.762581 16 C s
90 19.640792 4 C s 187 -19.632909 8 C s
129 17.776281 6 C s 158 -17.774282 7 C s
226 -16.304209 10 C s 265 16.284747 12 C s
92 9.870692 4 C py 189 9.279250 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490830D-01
MO Center= 9.5D-02, 1.5D-02, -2.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.525597 4 C s 183 -15.492722 8 C s
266 4.556093 12 C px 227 -4.485369 10 C px
154 4.129815 7 C s 358 -3.941026 16 C s
362 3.936616 16 C s 82 -3.892064 4 C s
300 3.910717 14 C s 125 -3.890779 6 C s
Vector 180 Occ=0.000000D+00 E= 7.497326D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.011268 2 C s 222 14.034663 10 C s
261 13.997665 12 C s 226 -12.361832 10 C s
265 -12.368550 12 C s 52 11.849157 2 C px
22 11.752733 1 Cl s 125 7.687299 6 C s
154 7.557615 7 C s 51 6.782747 2 C s
Vector 181 Occ=0.000000D+00 E= 7.652396D-01
MO Center= -1.1D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.716689 4 C s 183 -18.707986 8 C s
304 -11.628558 14 C s 362 11.620959 16 C s
222 -7.816664 10 C s 261 7.838311 12 C s
90 -5.611675 4 C s 187 5.617939 8 C s
92 -5.503172 4 C py 300 -5.523747 14 C s
Vector 182 Occ=0.000000D+00 E= 7.695049D-01
MO Center= 4.7D-01, -5.3D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.845067 2 C s 333 17.267568 15 C s
329 -11.160596 15 C s 86 -9.904682 4 C s
183 -9.921810 8 C s 52 -6.624174 2 C px
226 -6.219717 10 C s 265 -6.233304 12 C s
22 -5.937826 1 Cl s 43 -5.658881 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828432D-01
MO Center= 1.3D-01, 8.4D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.369675 1 Cl s 52 10.607069 2 C px
86 -8.896793 4 C s 183 -8.893481 8 C s
333 -8.629263 15 C s 300 -6.372290 14 C s
358 -6.381862 16 C s 268 5.494398 12 C pz
6 -4.930409 1 Cl s 228 -4.872561 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975682D-01
MO Center= 5.0D-01, -1.2D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.743261 2 C s 329 12.029966 15 C s
333 -10.536714 15 C s 86 10.161842 4 C s
183 10.160029 8 C s 125 -9.496826 6 C s
154 -9.495327 7 C s 47 6.944811 2 C s
226 -6.931084 10 C s 265 -6.932843 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042616D-01
MO Center= 3.7D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.441202 14 C s 358 -11.423795 16 C s
222 -9.987329 10 C s 261 9.992210 12 C s
125 -7.013892 6 C s 154 7.013035 7 C s
86 -5.539300 4 C s 183 5.539829 8 C s
93 4.984231 4 C pz 189 4.969684 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332463D-01
MO Center= 5.7D-01, 2.3D-02, -1.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.584580 4 C s 183 16.583854 8 C s
329 12.737077 15 C s 300 -8.562609 14 C s
358 -8.571674 16 C s 6 6.518796 1 Cl s
51 -6.421721 2 C s 222 -6.006216 10 C s
261 -5.996734 12 C s 125 -5.435752 6 C s
Vector 187 Occ=0.000000D+00 E= 8.505119D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.067038 10 C s 261 -14.089395 12 C s
125 13.083745 6 C s 154 -13.080320 7 C s
304 -4.619911 14 C s 362 4.616082 16 C s
86 4.456600 4 C s 183 -4.471157 8 C s
358 3.516993 16 C s 300 -3.493159 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606315D-01
MO Center= -5.8D-01, 4.9D-02, -8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.659144 15 C s 300 -8.285517 14 C s
358 -8.280337 16 C s 222 7.624876 10 C s
261 7.566025 12 C s 51 5.143621 2 C s
226 -4.787458 10 C s 265 -4.785298 12 C s
86 4.215682 4 C s 183 4.210862 8 C s
Vector 189 Occ=0.000000D+00 E= 8.739474D-01
MO Center= 5.4D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.696018 6 C s 154 -19.699686 7 C s
86 -6.416483 4 C s 183 6.414610 8 C s
222 6.011086 10 C s 261 -6.014110 12 C s
121 -4.897348 6 C s 150 4.899434 7 C s
127 3.334988 6 C py 157 3.298957 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.918860D-01
MO Center= -7.8D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.219319 1 Cl s 52 14.191486 2 C px
129 8.726482 6 C s 158 8.722182 7 C s
51 -8.203433 2 C s 90 -5.802570 4 C s
187 -5.803452 8 C s 86 5.372277 4 C s
183 5.369716 8 C s 6 5.100865 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.111420D-01
MO Center= 1.1D-01, -5.4D-01, 6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.953235 6 C s 154 -12.954173 7 C s
222 8.858158 10 C s 261 -8.822282 12 C s
121 -3.554697 6 C s 150 3.559032 7 C s
88 3.099735 4 C py 186 2.895438 8 C pz
86 2.679729 4 C s 183 -2.651067 8 C s
Vector 192 Occ=0.000000D+00 E= 9.139958D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.200336 15 C s 300 -9.391380 14 C s
358 -9.387559 16 C s 261 4.690171 12 C s
222 4.615544 10 C s 47 3.530443 2 C s
325 -3.540755 15 C s 268 -3.382066 12 C pz
51 -3.294623 2 C s 228 3.147664 10 C py
Vector 193 Occ=0.000000D+00 E= 9.358368D-01
MO Center= 3.3D-01, -1.5D-02, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.414373 4 C s 183 -16.396665 8 C s
222 12.940520 10 C s 261 -12.949072 12 C s
129 5.829854 6 C s 158 -5.829521 7 C s
262 5.071163 12 C px 223 -5.013334 10 C px
226 -4.723439 10 C s 265 4.723977 12 C s
Vector 194 Occ=0.000000D+00 E= 9.402324D-01
MO Center= -4.0D-01, 2.5D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.762137 2 C s 86 -11.151146 4 C s
183 -11.181136 8 C s 6 -8.482333 1 Cl s
329 -6.635683 15 C s 222 6.115635 10 C s
261 6.127279 12 C s 52 -3.690323 2 C px
43 -3.079816 2 C s 5 2.925995 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.492211D-01
MO Center= 8.3D-01, -2.1D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.448980 10 C s 261 6.433023 12 C s
300 -5.225684 14 C s 358 -5.240895 16 C s
86 -4.239073 4 C s 183 -4.246292 8 C s
329 3.902140 15 C s 6 2.671425 1 Cl s
129 2.206542 6 C s 158 2.203420 7 C s
Vector 196 Occ=0.000000D+00 E= 9.501635D-01
MO Center= 8.1D-01, 1.6D-02, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -11.566417 4 C s 183 -11.565065 8 C s
329 10.815532 15 C s 47 10.548506 2 C s
300 -9.622567 14 C s 358 -9.631670 16 C s
333 -5.078261 15 C s 22 -5.010608 1 Cl s
90 4.204594 4 C s 187 4.202777 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669633D-01
MO Center= 7.5D-01, -2.0D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.468751 10 C s 261 -29.472475 12 C s
300 22.055311 14 C s 358 -22.042903 16 C s
125 7.634463 6 C s 154 -7.642242 7 C s
218 -6.732239 10 C s 257 6.732505 12 C s
226 -5.541126 10 C s 265 5.533318 12 C s
Vector 198 Occ=0.000000D+00 E= 9.881557D-01
MO Center= 1.0D+00, -1.6D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.358205 2 C s 86 -8.947721 4 C s
183 -8.961390 8 C s 51 -8.044210 2 C s
22 4.974156 1 Cl s 125 4.680566 6 C s
154 4.681822 7 C s 451 -3.136974 24 H s
90 -2.851688 4 C s 187 -2.856270 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003930D+00
MO Center= -3.2D-01, -1.9D-02, 8.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.752450 4 C s 183 15.762180 8 C s
51 12.591728 2 C s 47 -9.462607 2 C s
226 -9.406900 10 C s 265 -9.410004 12 C s
329 8.440120 15 C s 333 7.343649 15 C s
6 -5.141732 1 Cl s 125 -5.009274 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014818D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.767755 10 C s 261 -13.764161 12 C s
125 9.610077 6 C s 154 -9.607671 7 C s
86 -9.056016 4 C s 183 9.036691 8 C s
268 5.172603 12 C pz 228 4.869785 10 C py
300 4.564187 14 C s 358 -4.570715 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044252D+00
MO Center= 7.4D-01, -2.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.182900 14 C s 358 9.172899 16 C s
226 -7.535898 10 C s 265 -7.533511 12 C s
22 6.896978 1 Cl s 125 5.536985 6 C s
154 5.548698 7 C s 129 5.062062 6 C s
158 5.057265 7 C s 47 4.987553 2 C s
Vector 202 Occ=0.000000D+00 E= 1.049687D+00
MO Center= -1.4D-01, -1.3D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.528704 2 C s 51 10.343185 2 C s
6 -7.439045 1 Cl s 226 -7.339787 10 C s
265 -7.338543 12 C s 86 -6.964365 4 C s
183 -6.975100 8 C s 333 5.050106 15 C s
22 -4.575867 1 Cl s 125 -4.093699 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098877D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.957161 4 C s 183 -17.961960 8 C s
125 -12.029043 6 C s 154 12.030169 7 C s
222 11.252240 10 C s 261 -11.247865 12 C s
304 -8.037270 14 C s 362 8.037896 16 C s
185 4.967927 8 C py 89 4.925747 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105839D+00
MO Center= 4.9D-01, 4.2D-02, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.127624 10 C s 265 11.144862 12 C s
51 -9.734537 2 C s 86 6.454382 4 C s
183 6.329621 8 C s 261 -6.024494 12 C s
222 -5.911236 10 C s 47 -5.866118 2 C s
52 -5.272061 2 C px 266 -4.509337 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107618D+00
MO Center= 9.8D-01, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.195418 15 C s 51 5.168948 2 C s
47 -3.477201 2 C s 226 -3.193154 10 C s
265 -3.193661 12 C s 451 -3.098701 24 H s
54 2.984290 2 C pz 53 -2.638590 2 C py
70 2.600505 3 H s 333 2.357937 15 C s
Vector 206 Occ=0.000000D+00 E= 1.110630D+00
MO Center= 8.7D-01, -5.3D-02, 9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.884820 10 C s 261 -31.869238 12 C s
86 30.055322 4 C s 183 -30.075633 8 C s
125 -18.364627 6 C s 154 18.379000 7 C s
304 -14.244706 14 C s 362 14.242736 16 C s
300 10.890868 14 C s 358 -10.876969 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131741D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.630877 14 C s 358 -9.610677 16 C s
222 6.707159 10 C s 261 -6.713684 12 C s
304 -5.502343 14 C s 362 5.500323 16 C s
93 -3.925811 4 C pz 262 -3.929358 12 C px
223 3.857955 10 C px 189 -3.829440 8 C py
Vector 208 Occ=0.000000D+00 E= 1.138036D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.974529 15 C s 300 9.533667 14 C s
358 9.566705 16 C s 125 6.913502 6 C s
154 6.879484 7 C s 22 2.862570 1 Cl s
325 2.631760 15 C s 222 -2.368460 10 C s
261 -2.332972 12 C s 121 -2.315133 6 C s
Vector 209 Occ=0.000000D+00 E= 1.156937D+00
MO Center= 8.0D-01, -4.3D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.232969 6 C s 154 -13.233859 7 C s
86 -9.220457 4 C s 183 9.209732 8 C s
89 -4.557798 4 C pz 185 -4.556229 8 C py
157 3.700962 7 C pz 304 3.576323 14 C s
362 -3.570709 16 C s 127 3.551668 6 C py
Vector 210 Occ=0.000000D+00 E= 1.161119D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.938930 2 C s 226 -8.864382 10 C s
265 -8.860420 12 C s 333 4.345565 15 C s
54 3.293796 2 C pz 266 3.137264 12 C px
227 3.100449 10 C px 47 -2.928580 2 C s
53 -2.831690 2 C py 90 2.825066 4 C s
Vector 211 Occ=0.000000D+00 E= 1.175946D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.707467 14 C s 358 8.708384 16 C s
47 7.447627 2 C s 222 -4.104212 10 C s
261 -4.102033 12 C s 329 -3.851484 15 C s
125 -3.273550 6 C s 154 -3.282088 7 C s
226 -3.116001 10 C s 265 -3.119939 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188517D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.963851 10 C px 262 -3.841195 12 C px
155 -3.634776 7 C px 126 3.522861 6 C px
267 3.194728 12 C py 87 -3.086783 4 C px
184 3.080664 8 C px 128 3.010712 6 C pz
229 3.003210 10 C pz 156 2.853987 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192141D+00
MO Center= 9.6D-01, -1.6D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.027260 10 C s 261 -15.038344 12 C s
125 -11.840925 6 C s 154 11.834311 7 C s
86 11.768944 4 C s 183 -11.756994 8 C s
300 11.126245 14 C s 358 -11.123707 16 C s
304 -6.505369 14 C s 362 6.506569 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204286D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.760998 2 C s 226 -12.135929 10 C s
265 -12.142854 12 C s 86 -8.622381 4 C s
183 -8.606028 8 C s 333 6.736636 15 C s
300 5.416680 14 C s 358 5.433132 16 C s
261 5.262006 12 C s 222 5.219564 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218506D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.551575 10 C s 261 -23.547021 12 C s
86 14.835900 4 C s 183 -14.845762 8 C s
300 12.943418 14 C s 358 -12.924744 16 C s
125 -9.212050 6 C s 154 9.213497 7 C s
304 -7.762552 14 C s 362 7.757842 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230781D+00
MO Center= 8.4D-01, 1.0D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.824152 7 C s 125 7.739970 6 C s
158 3.810600 7 C s 362 3.800255 16 C s
129 -3.752083 6 C s 222 3.763852 10 C s
304 -3.759939 14 C s 300 -3.469819 14 C s
261 -3.422993 12 C s 90 -3.378427 4 C s
Vector 217 Occ=0.000000D+00 E= 1.230938D+00
MO Center= 1.7D+00, -5.8D-02, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.305825 2 C s 358 10.243180 16 C s
300 10.102817 14 C s 265 -8.629779 12 C s
47 -8.514504 2 C s 226 -8.528170 10 C s
333 7.703679 15 C s 261 -7.596183 12 C s
222 -7.415419 10 C s 183 5.076414 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231816D+00
MO Center= 7.2D-01, -1.6D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.496232 4 C s 183 15.510065 8 C s
51 12.448409 2 C s 222 -11.642340 10 C s
261 -11.612850 12 C s 300 7.445934 14 C s
358 7.459922 16 C s 333 6.104778 15 C s
226 -5.537057 10 C s 265 -5.539731 12 C s
Vector 219 Occ=0.000000D+00 E= 1.244104D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.556655 15 C s 47 7.126406 2 C s
300 -6.477511 14 C s 358 -6.474314 16 C s
51 -4.941128 2 C s 332 -4.214698 15 C pz
331 3.728585 15 C py 451 -3.459958 24 H s
261 2.981225 12 C s 222 2.906782 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245243D+00
MO Center= 6.4D-01, -3.7D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.438357 6 C s 154 15.448720 7 C s
86 14.761557 4 C s 183 -14.775324 8 C s
304 -6.472438 14 C s 362 6.486479 16 C s
222 6.094804 10 C s 261 -6.075521 12 C s
266 5.205839 12 C px 227 -5.132698 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255969D+00
MO Center= 2.2D-01, -3.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.345010 6 C s 154 -15.351014 7 C s
222 -8.701479 10 C s 261 8.705603 12 C s
127 6.225973 6 C py 157 6.088085 7 C pz
86 -5.997740 4 C s 183 5.998925 8 C s
304 3.904463 14 C s 362 -3.905902 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261962D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.281285 10 C s 261 -18.176561 12 C s
300 8.465303 14 C s 154 -8.327157 7 C s
358 -8.338268 16 C s 125 8.238596 6 C s
183 6.186380 8 C s 86 -6.043840 4 C s
224 -5.087482 10 C py 187 -4.998306 8 C s
Vector 223 Occ=0.000000D+00 E= 1.262485D+00
MO Center= 7.0D-01, -1.3D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.389283 15 C s 51 7.006534 2 C s
22 -5.773578 1 Cl s 333 5.136381 15 C s
52 -4.231656 2 C px 54 3.839389 2 C pz
226 -3.827638 10 C s 265 -3.638687 12 C s
53 -3.526697 2 C py 6 -3.342124 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279951D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.311765 4 C s 183 9.302295 8 C s
129 -6.716182 6 C s 158 -6.717037 7 C s
333 5.138464 15 C s 125 -4.377545 6 C s
154 -4.360353 7 C s 89 3.750295 4 C pz
185 -3.692890 8 C py 334 -3.564859 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294100D+00
MO Center= 7.4D-01, 4.6D-03, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.490779 14 C s 358 -6.498818 16 C s
125 6.268881 6 C s 154 -6.279797 7 C s
222 4.959491 10 C s 261 -4.954023 12 C s
304 -4.227412 14 C s 362 4.225968 16 C s
86 2.666829 4 C s 183 -2.653667 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300222D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.448971 2 C s 86 -8.219707 4 C s
183 -8.217612 8 C s 50 5.365990 2 C pz
48 4.600754 2 C px 49 -4.531497 2 C py
125 4.498153 6 C s 154 4.477919 7 C s
43 -4.110512 2 C s 185 3.343658 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313708D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.302273 2 C s 226 -10.437106 10 C s
265 -10.434266 12 C s 47 6.565170 2 C s
129 -6.543564 6 C s 158 -6.546626 7 C s
90 5.998954 4 C s 187 5.994230 8 C s
329 4.754660 15 C s 266 4.691946 12 C px
Vector 228 Occ=0.000000D+00 E= 1.320072D+00
MO Center= 1.2D+00, 3.1D-03, 4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.000518 10 C s 261 -8.983586 12 C s
263 -8.032686 12 C py 225 -7.898573 10 C pz
304 -7.813385 14 C s 362 7.811730 16 C s
86 5.494955 4 C s 183 -5.479262 8 C s
300 -4.852419 14 C s 358 4.836777 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326051D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.030976 14 C s 358 9.008233 16 C s
51 8.425928 2 C s 226 -6.248172 10 C s
265 -6.250781 12 C s 329 -5.084096 15 C s
301 -4.278288 14 C px 359 -4.282778 16 C px
47 -3.971359 2 C s 125 3.892687 6 C s
Vector 230 Occ=0.000000D+00 E= 1.327178D+00
MO Center= 9.4D-01, -2.0D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.155864 14 C s 358 -6.181557 16 C s
86 5.595510 4 C s 183 -5.589299 8 C s
304 -5.177302 14 C s 362 5.183494 16 C s
222 4.746390 10 C s 261 -4.741943 12 C s
184 -3.911893 8 C px 87 3.809276 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344165D+00
MO Center= 6.9D-01, -7.2D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.931806 2 C s 226 -14.079974 10 C s
265 -14.075484 12 C s 333 14.134912 15 C s
329 12.839997 15 C s 47 9.457120 2 C s
22 -8.314705 1 Cl s 52 -6.709222 2 C px
300 -6.443846 14 C s 358 -6.433666 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354678D+00
MO Center= 7.2D-01, 5.9D-02, -3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.438720 2 C s 226 -10.788544 10 C s
265 -10.784913 12 C s 51 6.524082 2 C s
125 -4.544942 6 C s 154 -4.538204 7 C s
48 4.216228 2 C px 52 3.841657 2 C px
22 3.791388 1 Cl s 333 3.694919 15 C s
Vector 233 Occ=0.000000D+00 E= 1.357874D+00
MO Center= -2.1D-01, -3.9D-02, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.453618 4 C s 183 -16.459780 8 C s
300 -8.416175 14 C s 358 8.417248 16 C s
189 5.248605 8 C py 93 5.116490 4 C pz
223 -5.016538 10 C px 262 4.916155 12 C px
49 4.600974 2 C py 128 4.264714 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360192D+00
MO Center= 2.1D-01, -7.1D-02, 9.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.609967 4 C s 183 -3.604272 8 C s
300 -3.611093 14 C s 358 3.615039 16 C s
224 -3.109342 10 C py 262 3.015225 12 C px
361 -2.958238 16 C pz 223 -2.832486 10 C px
302 -2.831417 14 C py 264 -2.773835 12 C pz
Vector 235 Occ=0.000000D+00 E= 1.378471D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 29.000902 2 C s 51 -17.418699 2 C s
129 8.593027 6 C s 158 8.597038 7 C s
43 -8.443250 2 C s 86 -5.312962 4 C s
183 -5.307886 8 C s 90 -4.945105 4 C s
187 -4.942134 8 C s 64 -4.857253 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386158D+00
MO Center= 9.1D-01, -2.4D-03, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.129409 2 C s 300 -11.679788 14 C s
358 -11.660554 16 C s 329 9.792562 15 C s
51 7.408093 2 C s 183 -6.064787 8 C s
86 -6.000289 4 C s 129 -5.912239 6 C s
158 -5.920256 7 C s 48 4.840094 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390223D+00
MO Center= 6.3D-01, -2.5D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.844593 4 C s 183 -17.801975 8 C s
222 17.842355 10 C s 261 -17.865324 12 C s
304 -13.473938 14 C s 362 13.468188 16 C s
224 -6.673226 10 C py 159 -6.386549 7 C px
130 6.345288 6 C px 264 -6.374330 12 C pz
Vector 238 Occ=0.000000D+00 E= 1.394460D+00
MO Center= 3.7D-01, -3.6D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.715142 15 C s 300 -9.951997 14 C s
358 -9.968450 16 C s 125 -8.814208 6 C s
154 -8.823386 7 C s 183 7.504920 8 C s
86 7.453040 4 C s 226 -6.393378 10 C s
265 -6.391999 12 C s 333 5.931197 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404563D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.024980 4 C s 183 -14.022474 8 C s
304 -11.522553 14 C s 362 11.524955 16 C s
90 -8.298719 4 C s 187 8.297904 8 C s
125 -7.105964 6 C s 154 7.091377 7 C s
300 -6.837419 14 C s 358 6.815490 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418893D+00
MO Center= 8.3D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.747227 4 C s 183 5.673784 8 C s
329 5.201273 15 C s 47 -5.026902 2 C s
51 -3.482672 2 C s 129 3.056025 6 C s
158 3.049675 7 C s 332 -3.034994 15 C pz
154 -2.837729 7 C s 125 -2.657461 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419785D+00
MO Center= 8.0D-01, -1.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.706150 6 C s 154 -10.655951 7 C s
186 4.869804 8 C pz 88 4.836925 4 C py
183 -4.609597 8 C s 86 4.522915 4 C s
155 -3.206036 7 C px 126 3.165037 6 C px
261 -3.071814 12 C s 222 3.056496 10 C s
Vector 242 Occ=0.000000D+00 E= 1.433750D+00
MO Center= 5.3D-01, -9.2D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.535199 10 C s 261 -10.531271 12 C s
86 -6.395962 4 C s 183 6.409382 8 C s
125 -5.751253 6 C s 154 5.729113 7 C s
88 -5.284727 4 C py 300 5.211392 14 C s
358 -5.224453 16 C s 186 -5.053207 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437407D+00
MO Center= 7.5D-01, -7.5D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.520422 1 Cl s 52 6.202038 2 C px
125 4.674105 6 C s 154 4.691017 7 C s
329 -3.996025 15 C s 226 -3.632954 10 C s
265 -3.621824 12 C s 300 3.329420 14 C s
358 3.316741 16 C s 129 2.265740 6 C s
Vector 244 Occ=0.000000D+00 E= 1.440166D+00
MO Center= 5.6D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.958277 2 C s 125 -5.969040 6 C s
154 -5.966083 7 C s 300 4.447978 14 C s
358 4.443217 16 C s 329 -3.180203 15 C s
43 3.093533 2 C s 47 -3.003723 2 C s
89 2.748684 4 C pz 451 2.528510 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451223D+00
MO Center= 7.7D-01, -5.5D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.114154 15 C s 86 11.331734 4 C s
183 11.338904 8 C s 47 -5.746460 2 C s
334 -5.334572 15 C px 222 -5.188976 10 C s
261 -5.204973 12 C s 226 4.965558 10 C s
265 4.966186 12 C s 330 -4.319154 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452236D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.889814 14 C s 358 8.861801 16 C s
125 8.368313 6 C s 154 -8.386228 7 C s
157 4.218016 7 C pz 127 3.967472 6 C py
87 3.475972 4 C px 184 -3.443718 8 C px
222 -3.196147 10 C s 261 3.136797 12 C s
Vector 247 Occ=0.000000D+00 E= 1.463574D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.607166 12 C px 227 6.516695 10 C px
92 5.764470 4 C py 190 5.685739 8 C pz
365 5.589248 16 C pz 125 5.429818 6 C s
154 -5.433995 7 C s 306 5.239844 14 C py
90 4.430147 4 C s 187 -4.428923 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474357D+00
MO Center= 3.2D-01, -5.2D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.794964 6 C s 154 -9.781407 7 C s
159 -7.542944 7 C px 130 7.442382 6 C px
91 -5.487599 4 C px 188 5.413958 8 C px
228 -4.281102 10 C py 268 -4.186938 12 C pz
380 -3.676506 17 H s 400 3.670662 19 H s
Vector 249 Occ=0.000000D+00 E= 1.478861D+00
MO Center= 8.1D-01, -1.6D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.845842 2 C s 333 9.852351 15 C s
52 -6.865592 2 C px 22 -5.871757 1 Cl s
154 5.590074 7 C s 125 5.531458 6 C s
222 -5.090199 10 C s 261 -5.072360 12 C s
329 -4.800266 15 C s 334 -4.531945 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488862D+00
MO Center= 4.0D-01, -1.6D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.755030 2 C s 333 12.562670 15 C s
226 -11.702858 10 C s 265 -11.702350 12 C s
47 11.016198 2 C s 329 8.942393 15 C s
22 -5.392246 1 Cl s 54 4.327660 2 C pz
222 -4.338805 10 C s 261 -4.335162 12 C s
Vector 251 Occ=0.000000D+00 E= 1.494720D+00
MO Center= 4.0D-01, -5.1D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.907368 6 C s 154 -25.892494 7 C s
222 16.161417 10 C s 261 -16.184930 12 C s
300 -14.927615 14 C s 358 14.899497 16 C s
121 -6.368084 6 C s 150 6.357856 7 C s
296 4.922057 14 C s 354 -4.910450 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495341D+00
MO Center= 6.0D-01, -1.2D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.450321 4 C s 183 14.487766 8 C s
222 -11.013966 10 C s 261 -10.894810 12 C s
47 -10.679320 2 C s 129 -7.235260 6 C s
158 -7.244136 7 C s 51 7.025742 2 C s
329 -3.703328 15 C s 333 3.433889 15 C s
Vector 253 Occ=0.000000D+00 E= 1.502415D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.452113 10 C s 261 -16.483765 12 C s
125 9.468654 6 C s 154 -9.447260 7 C s
86 9.066148 4 C s 183 -8.967253 8 C s
304 -8.544575 14 C s 362 8.562079 16 C s
224 -6.276866 10 C py 264 -6.071673 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504852D+00
MO Center= 8.7D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.069345 2 C s 22 -8.145148 1 Cl s
226 -7.924288 10 C s 265 -7.920372 12 C s
333 7.324359 15 C s 90 6.139778 4 C s
187 6.139567 8 C s 129 -5.765299 6 C s
158 -5.759824 7 C s 47 -5.138443 2 C s
Vector 255 Occ=0.000000D+00 E= 1.516968D+00
MO Center= 3.8D-01, -1.3D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.542376 15 C s 300 -10.054514 14 C s
358 -10.069365 16 C s 261 9.478985 12 C s
222 9.429913 10 C s 329 7.752299 15 C s
266 -4.044373 12 C px 227 -4.005950 10 C px
52 -3.900488 2 C px 304 3.711638 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518596D+00
MO Center= 2.9D-01, -3.1D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.652977 10 C s 261 -9.627724 12 C s
262 5.442781 12 C px 223 -5.292943 10 C px
304 -4.969179 14 C s 362 4.982517 16 C s
86 4.624793 4 C s 183 -4.606834 8 C s
159 -3.710450 7 C px 92 -3.639265 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537087D+00
MO Center= 8.0D-01, 1.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.252271 4 C s 183 12.278025 8 C s
300 -8.658975 14 C s 358 -8.671791 16 C s
51 -7.562794 2 C s 47 6.885278 2 C s
329 6.352159 15 C s 22 5.955302 1 Cl s
52 4.530061 2 C px 54 -4.533301 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.551613D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.939516 10 C s 261 -14.878585 12 C s
86 7.179749 4 C s 183 -7.177964 8 C s
304 -6.768505 14 C s 362 6.758957 16 C s
185 3.301999 8 C py 89 3.236238 4 C pz
300 3.173026 14 C s 358 -3.188570 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555319D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.606838 2 C s 226 -11.131005 10 C s
265 -11.126226 12 C s 222 11.000707 10 C s
261 11.046194 12 C s 329 11.044387 15 C s
22 -9.499596 1 Cl s 333 7.202889 15 C s
52 -6.408513 2 C px 268 -6.281399 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560720D+00
MO Center= 6.0D-01, -1.7D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.006045 2 C s 47 8.847218 2 C s
52 7.072809 2 C px 129 -6.373605 6 C s
158 -6.372872 7 C s 226 -6.087795 10 C s
265 -6.091312 12 C s 329 -5.932882 15 C s
90 4.884956 4 C s 187 4.886717 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566187D+00
MO Center= 1.2D+00, -2.2D-03, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.626334 10 C s 261 -16.643367 12 C s
125 14.371811 6 C s 154 -14.367542 7 C s
226 -7.268503 10 C s 265 7.279374 12 C s
90 7.030319 4 C s 187 -7.029017 8 C s
300 6.673230 14 C s 358 -6.669137 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574344D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.856426 2 C s 129 -9.696994 6 C s
158 -9.697560 7 C s 333 9.216258 15 C s
334 -9.053638 15 C px 86 -5.897552 4 C s
183 -5.900254 8 C s 47 5.272869 2 C s
22 -5.108907 1 Cl s 125 -4.559772 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590439D+00
MO Center= 5.6D-01, -1.5D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.283520 1 Cl s 86 -8.291417 4 C s
183 -8.304520 8 C s 52 8.148535 2 C px
47 -7.991860 2 C s 333 -6.859280 15 C s
334 6.088749 15 C px 43 4.954544 2 C s
129 4.893050 6 C s 158 4.885583 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597754D+00
MO Center= 1.4D+00, 2.1D-02, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.434400 6 C s 154 -8.431141 7 C s
268 -7.019031 12 C pz 228 -6.955887 10 C py
129 -5.065760 6 C s 158 5.063153 7 C s
300 -5.038936 14 C s 358 5.042451 16 C s
90 -4.877934 4 C s 187 4.882180 8 C s
Vector 265 Occ=0.000000D+00 E= 1.609603D+00
MO Center= 3.0D-01, -3.1D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.860704 4 C s 183 -16.849366 8 C s
47 16.300716 2 C s 300 6.580769 14 C s
358 6.584602 16 C s 329 -6.515542 15 C s
88 -4.212460 4 C py 82 4.021630 4 C s
179 4.019753 8 C s 51 -3.836366 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622656D+00
MO Center= 6.2D-01, 5.1D-02, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.815357 15 C s 300 -11.000071 14 C s
358 -11.007271 16 C s 125 -7.573888 6 C s
154 -7.580580 7 C s 129 -7.119394 6 C s
158 -7.133015 7 C s 51 6.023203 2 C s
325 -4.084630 15 C s 268 4.039336 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.624042D+00
MO Center= 6.8D-01, -5.7D-02, 9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.613665 10 C s 261 -12.611365 12 C s
304 -8.741625 14 C s 362 8.742883 16 C s
86 8.274781 4 C s 183 -8.298851 8 C s
125 -3.739093 6 C s 154 3.737882 7 C s
262 3.203689 12 C px 223 -3.153077 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628503D+00
MO Center= -1.1D-01, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.315768 8 C py 304 7.230643 14 C s
362 -7.229894 16 C s 93 6.958379 4 C pz
129 6.403461 6 C s 158 -6.384306 7 C s
90 6.053619 4 C s 187 -6.065600 8 C s
226 -6.035220 10 C s 265 6.029143 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638524D+00
MO Center= 6.9D-01, -1.9D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.932893 4 C s 183 13.926569 8 C s
47 -12.506718 2 C s 333 10.962616 15 C s
226 -6.720313 10 C s 265 -6.724510 12 C s
329 -5.412994 15 C s 51 4.309831 2 C s
43 3.994638 2 C s 48 -3.856581 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655618D+00
MO Center= 2.2D-01, -5.5D-02, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.501653 4 C s 183 -15.525169 8 C s
125 -11.256898 6 C s 154 11.258026 7 C s
222 -9.383915 10 C s 261 9.381569 12 C s
189 -6.267140 8 C py 93 -6.084870 4 C pz
264 4.940084 12 C pz 224 4.385591 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660399D+00
MO Center= 1.5D+00, -4.6D-01, 5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.705100 2 C s 86 -9.461290 4 C s
183 -9.389124 8 C s 22 4.926744 1 Cl s
52 4.806617 2 C px 329 4.478501 15 C s
51 -4.451985 2 C s 129 3.663862 6 C s
158 3.680861 7 C s 333 3.427055 15 C s
Vector 272 Occ=0.000000D+00 E= 1.669088D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.271776 10 C s 261 -28.280138 12 C s
86 22.511245 4 C s 183 -22.513750 8 C s
304 -10.904809 14 C s 362 10.907002 16 C s
224 -6.085108 10 C py 218 -6.028920 10 C s
257 6.030087 12 C s 262 5.889893 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673370D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.689938 15 C s 329 8.924697 15 C s
226 -8.094981 10 C s 265 -8.093231 12 C s
86 7.224641 4 C s 183 7.229034 8 C s
129 4.621117 6 C s 158 4.617367 7 C s
300 -3.929047 14 C s 358 -3.943407 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700605D+00
MO Center= 5.4D-01, 1.5D-02, 9.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.629265 15 C s 47 11.244529 2 C s
358 -11.006036 16 C s 300 -10.881325 14 C s
226 10.765534 10 C s 265 10.812246 12 C s
51 -8.176531 2 C s 125 -7.967196 6 C s
154 -7.946699 7 C s 333 -7.692006 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703505D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 27.933873 10 C s 261 -27.969846 12 C s
300 15.006191 14 C s 358 -14.909724 16 C s
86 8.254370 4 C s 183 -8.252917 8 C s
268 6.844803 12 C pz 227 -6.052225 10 C px
228 6.066254 10 C py 218 -5.992988 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709258D+00
MO Center= -5.4D-02, -9.0D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.807029 4 C s 183 15.820011 8 C s
329 9.133969 15 C s 22 7.247995 1 Cl s
47 -6.854007 2 C s 52 6.471065 2 C px
333 -5.047577 15 C s 82 -4.002503 4 C s
179 -4.003963 8 C s 325 -4.010393 15 C s
Vector 277 Occ=0.000000D+00 E= 1.730686D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.874863 14 C s 362 -10.878172 16 C s
222 -7.672855 10 C s 261 7.684777 12 C s
90 6.026949 4 C s 187 -6.019980 8 C s
125 4.090197 6 C s 154 -4.087836 7 C s
129 3.721224 6 C s 158 -3.731038 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740589D+00
MO Center= 4.8D-01, -7.8D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.297041 6 C s 154 -11.297889 7 C s
222 -10.789445 10 C s 261 10.772802 12 C s
304 6.944766 14 C s 362 -6.943849 16 C s
86 -5.788825 4 C s 183 5.809148 8 C s
263 4.553103 12 C py 225 4.388738 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782348D+00
MO Center= 3.0D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.789161 2 C s 329 -13.653188 15 C s
183 -11.005758 8 C s 86 -10.662623 4 C s
300 8.430224 14 C s 358 8.206224 16 C s
222 7.908094 10 C s 261 7.654613 12 C s
330 4.618706 15 C px 50 4.379081 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.782920D+00
MO Center= 4.8D-01, -2.5D-02, 5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.736096 4 C s 183 -26.626819 8 C s
125 -21.595564 6 C s 154 21.633475 7 C s
222 18.990747 10 C s 261 -19.064038 12 C s
358 -17.575467 16 C s 300 17.460641 14 C s
304 -12.436882 14 C s 362 12.450741 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798165D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -19.578771 4 C s 183 -19.521317 8 C s
51 17.898910 2 C s 47 14.613205 2 C s
222 14.467382 10 C s 261 14.523279 12 C s
129 -8.694090 6 C s 158 -8.673742 7 C s
329 -6.223412 15 C s 226 -5.919336 10 C s
Vector 282 Occ=0.000000D+00 E= 1.815201D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.381225 10 C s 265 7.255158 12 C s
86 -6.694722 4 C s 333 -5.825988 15 C s
183 -5.630724 8 C s 51 -5.560692 2 C s
154 5.369536 7 C s 125 5.268386 6 C s
449 3.002297 24 H s 47 2.949213 2 C s
Vector 283 Occ=0.000000D+00 E= 1.815820D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -20.901444 8 C s 86 20.552175 4 C s
222 10.651753 10 C s 261 -10.602982 12 C s
304 -7.517202 14 C s 362 7.518154 16 C s
185 5.793447 8 C py 89 5.456694 4 C pz
179 5.227507 8 C s 82 -5.109238 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825207D+00
MO Center= 5.5D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.058942 4 C s 183 -38.032689 8 C s
125 -20.590833 6 C s 154 20.580648 7 C s
222 18.789041 10 C s 261 -18.808091 12 C s
304 -15.691107 14 C s 362 15.687177 16 C s
82 -10.506962 4 C s 179 10.499259 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844147D+00
MO Center= 8.0D-01, -2.2D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.563758 16 C s 300 9.239580 14 C s
183 -6.907227 8 C s 86 -6.588042 4 C s
329 -6.550199 15 C s 154 5.999105 7 C s
125 5.677063 6 C s 354 -4.085160 16 C s
296 -4.038647 14 C s 314 -3.758469 14 C dxx
Vector 286 Occ=0.000000D+00 E= 1.844634D+00
MO Center= 6.7D-01, -1.2D-02, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.006495 10 C s 261 -34.086555 12 C s
218 -11.795704 10 C s 257 11.829732 12 C s
264 -9.351952 12 C pz 224 -9.025660 10 C py
241 -7.920393 10 C dzz 278 7.745023 12 C dyy
280 7.719582 12 C dzz 86 -7.661116 4 C s
Vector 287 Occ=0.000000D+00 E= 1.854675D+00
MO Center= -9.6D-02, 1.5D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.226208 10 C s 261 22.159226 12 C s
47 15.202723 2 C s 86 -13.576359 4 C s
183 -13.591799 8 C s 300 -9.823640 14 C s
358 -9.838274 16 C s 6 9.093738 1 Cl s
218 -7.841321 10 C s 257 -7.821511 12 C s
Vector 288 Occ=0.000000D+00 E= 1.901216D+00
MO Center= 9.6D-01, -9.4D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.804558 15 C s 47 14.071495 2 C s
300 -13.957701 14 C s 358 -13.820048 16 C s
86 -9.932448 4 C s 183 -9.969921 8 C s
51 -9.337655 2 C s 154 6.319411 7 C s
125 6.156873 6 C s 6 5.472096 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904170D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.471797 10 C s 261 -21.500013 12 C s
125 15.775729 6 C s 154 -15.708300 7 C s
358 -15.695620 16 C s 300 15.597009 14 C s
296 -5.744966 14 C s 354 5.766010 16 C s
257 5.390188 12 C s 121 -5.354198 6 C s
Vector 290 Occ=0.000000D+00 E= 1.933226D+00
MO Center= 2.6D-01, 9.1D-02, -9.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.037583 15 C s 300 -18.229396 14 C s
358 -18.235839 16 C s 51 11.647952 2 C s
47 11.058539 2 C s 226 -8.927762 10 C s
265 -8.926593 12 C s 325 -8.857485 15 C s
6 -8.002178 1 Cl s 222 6.386423 10 C s
Vector 291 Occ=0.000000D+00 E= 1.959978D+00
MO Center= 8.4D-01, -3.8D-02, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.722625 10 C s 261 -34.734445 12 C s
86 12.885801 4 C s 183 -12.883262 8 C s
304 -11.583565 14 C s 362 11.580952 16 C s
218 -8.963665 10 C s 257 8.967486 12 C s
224 -7.506267 10 C py 264 -7.185180 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986562D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 29.051929 4 C s 183 29.051238 8 C s
47 -15.135601 2 C s 6 11.337605 1 Cl s
329 10.851557 15 C s 82 -10.366601 4 C s
179 -10.365229 8 C s 185 -6.776564 8 C py
200 -6.671625 8 C dyy 105 -6.544119 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003575D+00
MO Center= 4.2D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.219727 10 C s 261 -21.232022 12 C s
125 17.577343 6 C s 154 -17.583986 7 C s
300 10.012647 14 C s 358 -10.011169 16 C s
86 -9.701227 4 C s 183 9.741028 8 C s
224 -5.700107 10 C py 264 -5.581741 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017089D+00
MO Center= -8.8D-02, -5.6D-02, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.509109 4 C s 183 35.503410 8 C s
47 -13.421965 2 C s 82 -12.329554 4 C s
179 -12.327541 8 C s 222 -11.360311 10 C s
261 -11.321412 12 C s 185 -9.896409 8 C py
89 9.296886 4 C pz 125 -9.106960 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041658D+00
MO Center= 5.5D-02, -6.8D-02, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.979371 10 C s 261 -16.964329 12 C s
86 16.476485 4 C s 183 -16.512954 8 C s
125 -7.593061 6 C s 154 7.601615 7 C s
304 -7.603964 14 C s 362 7.604055 16 C s
185 6.249740 8 C py 89 5.894251 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087461D+00
MO Center= 4.9D-01, -9.4D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.136430 10 C s 261 19.179180 12 C s
226 -10.228378 10 C s 265 -10.235402 12 C s
218 -8.940183 10 C s 257 -8.948516 12 C s
51 7.325453 2 C s 22 6.368677 1 Cl s
280 -6.077126 12 C dzz 6 -5.962275 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126404D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.107480 4 C s 183 -45.089619 8 C s
125 -35.320808 6 C s 154 35.315838 7 C s
222 27.867857 10 C s 261 -27.858089 12 C s
304 -19.698506 14 C s 362 19.699992 16 C s
185 12.283473 8 C py 89 12.012232 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187307D+00
MO Center= 3.1D-01, -7.5D-02, 9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.790807 6 C s 154 -9.789793 7 C s
300 9.000793 14 C s 358 -8.996707 16 C s
107 5.276011 5 H s 204 -5.276140 9 H s
200 4.173562 8 C dyy 222 4.132390 10 C s
261 -4.139629 12 C s 282 -3.850498 13 H s
Vector 299 Occ=0.000000D+00 E= 2.416598D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.037314 4 C s 183 -10.035648 8 C s
222 6.670534 10 C s 261 -6.671784 12 C s
125 -3.594560 6 C s 154 3.595098 7 C s
185 3.494225 8 C py 304 -3.400874 14 C s
362 3.400939 16 C s 89 3.351298 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452737D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.803754 2 C s 51 -3.713953 2 C s
86 -2.684565 4 C s 183 -2.683205 8 C s
70 -2.637605 3 H s 22 2.611874 1 Cl s
54 -2.377216 2 C pz 43 -2.303856 2 C s
53 2.127863 2 C py 48 1.799015 2 C px
Vector 301 Occ=0.000000D+00 E= 2.508913D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.151568 2 C s 125 -4.048161 6 C s
154 -4.049432 7 C s 86 3.553832 4 C s
183 3.557118 8 C s 129 -2.443808 6 C s
158 -2.442970 7 C s 47 2.293411 2 C s
52 2.044357 2 C px 30 1.799310 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537871D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.459973 10 C s 261 -12.460055 12 C s
86 10.945053 4 C s 183 -10.944129 8 C s
125 5.822327 6 C s 154 -5.822660 7 C s
90 3.739959 4 C s 187 -3.739687 8 C s
129 3.510334 6 C s 158 -3.511940 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589645D+00
MO Center= -2.4D+00, 4.9D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.720717 1 Cl s 52 7.714598 2 C px
129 4.703066 6 C s 158 4.703086 7 C s
51 -4.514220 2 C s 90 -2.936619 4 C s
187 -2.936544 8 C s 226 -2.659010 10 C s
265 -2.659034 12 C s 93 -2.205094 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667342D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.123836 4 C s 183 -8.123625 8 C s
185 3.605812 8 C py 89 3.498651 4 C pz
82 -2.889366 4 C s 179 2.889053 8 C s
304 -2.693606 14 C s 362 2.693510 16 C s
125 -1.993240 6 C s 154 1.994253 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736708D+00
MO Center= -1.5D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.519475 2 C s 51 5.606068 2 C s
333 5.424515 15 C s 86 -5.096481 4 C s
183 -5.096205 8 C s 226 -4.863143 10 C s
265 -4.863736 12 C s 22 -4.151133 1 Cl s
43 -3.366653 2 C s 50 2.955394 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814008D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.697532 1 Cl s 48 3.826075 2 C px
47 3.756328 2 C s 86 -2.185295 4 C s
183 -2.185236 8 C s 61 -1.811056 2 C dxx
43 -1.757964 2 C s 333 -1.626466 15 C s
16 1.538564 1 Cl px 50 1.478450 2 C pz
Vector 307 Occ=0.000000D+00 E= 2.829611D+00
MO Center= -7.4D-02, -1.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.144941 2 C s 86 -5.761340 4 C s
183 -5.764232 8 C s 329 4.272984 15 C s
6 -3.695423 1 Cl s 125 3.501013 6 C s
154 3.502647 7 C s 300 -3.150758 14 C s
358 -3.151666 16 C s 129 -2.525009 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867626D+00
MO Center= 1.4D-01, 6.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.592744 10 C s 261 -9.593789 12 C s
300 4.679004 14 C s 358 -4.679033 16 C s
304 -3.653514 14 C s 362 3.653252 16 C s
86 3.246431 4 C s 183 -3.248724 8 C s
125 1.875314 6 C s 154 -1.873546 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872889D+00
MO Center= 3.0D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.874094 15 C s 129 -3.512606 6 C s
158 -3.512326 7 C s 86 3.320967 4 C s
183 3.317208 8 C s 222 -2.994679 10 C s
261 -3.000466 12 C s 22 -2.595267 1 Cl s
52 -2.261197 2 C px 51 2.148467 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896919D+00
MO Center= 1.4D+00, -2.2D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.855134 2 C s 329 -5.413691 15 C s
333 5.094247 15 C s 226 -4.127792 10 C s
265 -4.128032 12 C s 6 -2.662192 1 Cl s
22 -2.490293 1 Cl s 68 2.402464 3 H s
449 2.141395 24 H s 50 1.756455 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916754D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.974208 14 C s 358 -2.974595 16 C s
86 -2.639908 4 C s 183 2.642081 8 C s
381 -1.935351 17 H s 401 1.934847 19 H s
185 -1.600292 8 C py 89 -1.546416 4 C pz
125 1.493689 6 C s 154 -1.495647 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931638D+00
MO Center= 6.4D-01, -3.8D-01, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.893906 4 C s 183 8.898295 8 C s
47 -5.178634 2 C s 329 4.066423 15 C s
125 -2.733162 6 C s 154 -2.736670 7 C s
222 -2.622856 10 C s 261 -2.617352 12 C s
333 -2.243969 15 C s 82 -2.075363 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975537D+00
MO Center= 8.7D-01, 2.9D-02, 2.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.996230 14 C s 358 -3.986160 16 C s
304 -2.661574 14 C s 362 2.658717 16 C s
267 -2.463820 12 C py 229 -2.382024 10 C pz
90 -2.354065 4 C s 187 2.355684 8 C s
222 -2.273342 10 C s 261 2.264309 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978060D+00
MO Center= 5.3D-01, -2.0D-02, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.852232 2 C s 333 2.756074 15 C s
48 2.445966 2 C px 222 2.244031 10 C s
261 2.248728 12 C s 68 -2.037869 3 H s
439 1.719421 23 H s 6 1.528695 1 Cl s
449 1.442013 24 H s 226 -1.374481 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007562D+00
MO Center= 9.2D-01, 3.6D-02, -1.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.693610 14 C s 358 7.697034 16 C s
222 -5.815527 10 C s 261 -5.818721 12 C s
86 5.636963 4 C s 183 5.640024 8 C s
51 3.645747 2 C s 329 -3.329668 15 C s
129 -2.804214 6 C s 158 -2.804328 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044373D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.383005 2 C s 86 -5.377479 4 C s
183 -5.401114 8 C s 333 -5.279441 15 C s
329 -3.878375 15 C s 222 3.335523 10 C s
261 3.336729 12 C s 449 -2.924830 24 H s
419 2.854848 21 H s 459 2.859646 25 H s
Vector 317 Occ=0.000000D+00 E= 3.059973D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.432721 4 C s 183 -8.429970 8 C s
125 -7.064793 6 C s 154 7.063024 7 C s
304 -4.928398 14 C s 362 4.930344 16 C s
222 -2.773072 10 C s 261 2.770377 12 C s
89 2.438975 4 C pz 185 2.385920 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083852D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.189582 4 C s 183 8.178257 8 C s
51 7.300312 2 C s 329 6.156918 15 C s
222 -5.496168 10 C s 261 -5.494413 12 C s
226 -4.345238 10 C s 265 -4.347738 12 C s
330 -4.020868 15 C px 333 3.824073 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101064D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.668459 14 C s 358 7.666867 16 C s
329 -6.892706 15 C s 222 -5.087176 10 C s
261 -5.089686 12 C s 86 4.162431 4 C s
183 4.161037 8 C s 301 -2.095474 14 C px
359 -2.056255 16 C px 129 -1.797890 6 C s
Vector 320 Occ=0.000000D+00 E= 3.130492D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.206572 14 C s 358 -4.179760 16 C s
126 -3.541814 6 C px 155 3.529100 7 C px
379 2.599616 17 H s 399 -2.585742 19 H s
183 2.397510 8 C s 86 -2.345650 4 C s
225 1.974698 10 C pz 263 1.884713 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132068D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.959844 2 C s 86 -4.900706 4 C s
183 -4.882224 8 C s 329 3.784106 15 C s
22 -3.252818 1 Cl s 158 -2.921436 7 C s
129 -2.905393 6 C s 358 -2.753917 16 C s
90 2.729944 4 C s 187 2.715161 8 C s
Vector 322 Occ=0.000000D+00 E= 3.154712D+00
MO Center= 5.6D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.162220 4 C s 183 -5.157414 8 C s
125 -4.693761 6 C s 154 4.694556 7 C s
222 4.193140 10 C s 261 -4.192840 12 C s
243 -2.679806 11 H s 282 2.680656 13 H s
389 2.641348 18 H s 409 -2.641664 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178879D+00
MO Center= 1.1D+00, -4.3D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.596756 2 C s 329 8.447559 15 C s
333 5.937233 15 C s 22 -5.057907 1 Cl s
222 -4.194289 10 C s 261 -4.189686 12 C s
129 -4.030658 6 C s 158 -4.028217 7 C s
226 -3.753586 10 C s 265 -3.756538 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194429D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.630693 6 C s 154 -4.635623 7 C s
300 4.516521 14 C s 358 -4.528922 16 C s
302 4.459876 14 C py 361 4.385853 16 C pz
429 3.928042 22 H s 469 -3.926459 26 H s
86 -3.686334 4 C s 183 3.690409 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218252D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.651945 2 C s 226 -3.265317 10 C s
265 -3.265349 12 C s 22 -3.081280 1 Cl s
86 -3.094766 4 C s 183 -3.090202 8 C s
68 2.751274 3 H s 47 2.640571 2 C s
90 2.582281 4 C s 187 2.582004 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235288D+00
MO Center= 2.4D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.564085 6 C s 154 -6.557960 7 C s
86 -3.531051 4 C s 183 3.528667 8 C s
300 2.343550 14 C s 358 -2.338094 16 C s
222 -2.293614 10 C s 261 2.292862 12 C s
157 2.278667 7 C pz 127 2.169877 6 C py
Vector 327 Occ=0.000000D+00 E= 3.261150D+00
MO Center= 6.6D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.856209 14 C s 358 5.855093 16 C s
125 4.900883 6 C s 154 4.902305 7 C s
22 4.179654 1 Cl s 86 -3.759947 4 C s
183 -3.758223 8 C s 107 -3.102968 5 H s
204 -3.100349 9 H s 89 -2.853165 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.302373D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.400350 4 C s 183 2.411281 8 C s
300 -2.281214 14 C s 358 -2.281604 16 C s
107 2.094176 5 H s 204 2.098886 9 H s
47 2.047840 2 C s 51 2.050796 2 C s
82 -1.867228 4 C s 179 -1.871132 8 C s
Vector 329 Occ=0.000000D+00 E= 3.307223D+00
MO Center= 5.1D-01, -2.7D-02, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.490143 4 C s 183 7.469519 8 C s
222 -6.274125 10 C s 261 -6.276088 12 C s
51 5.991255 2 C s 300 4.645350 14 C s
358 4.649819 16 C s 47 -4.321535 2 C s
226 -4.292399 10 C s 265 -4.291465 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318755D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.378246 4 C s 183 -9.386748 8 C s
125 -8.887076 6 C s 154 8.886659 7 C s
185 4.305179 8 C py 89 4.136939 4 C pz
155 3.491848 7 C px 126 -3.412900 6 C px
300 -2.899780 14 C s 358 2.894778 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341303D+00
MO Center= -7.9D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.383846 10 C s 261 -8.386107 12 C s
86 7.610521 4 C s 183 -7.605384 8 C s
264 -4.987767 12 C pz 224 -4.729859 10 C py
304 -4.614606 14 C s 362 4.615363 16 C s
389 4.635532 18 H s 409 -4.633014 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364219D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.908001 10 C s 265 5.909574 12 C s
51 -5.038695 2 C s 333 -4.393064 15 C s
47 -4.057977 2 C s 222 3.932382 10 C s
261 3.929480 12 C s 329 -2.562742 15 C s
300 -2.205701 14 C s 358 -2.206589 16 C s
Vector 333 Occ=0.000000D+00 E= 3.382595D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.082022 15 C s 47 5.632740 2 C s
300 -5.108831 14 C s 358 -5.111105 16 C s
125 2.789508 6 C s 154 2.784866 7 C s
86 -2.745542 4 C s 183 -2.747253 8 C s
222 2.338700 10 C s 261 2.334454 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393226D+00
MO Center= 9.5D-01, -4.5D-02, 9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.716396 10 C s 261 -4.727800 12 C s
264 -4.539542 12 C pz 224 -4.260820 10 C py
243 3.736509 11 H s 282 -3.739377 13 H s
304 -3.077127 14 C s 362 3.075842 16 C s
218 -2.557423 10 C s 257 2.561788 12 C s
Vector 335 Occ=0.000000D+00 E= 3.398036D+00
MO Center= 4.9D-01, -2.9D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.708480 15 C s 439 2.422053 23 H s
47 2.338669 2 C s 154 2.189286 7 C s
125 2.167706 6 C s 330 -2.092052 15 C px
243 -1.825616 11 H s 282 -1.813292 13 H s
389 1.814037 18 H s 409 1.819527 20 H s
Vector 336 Occ=0.000000D+00 E= 3.414389D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.356442 4 C s 183 -16.357048 8 C s
222 12.533377 10 C s 261 -12.531460 12 C s
125 -9.999935 6 C s 154 9.997994 7 C s
304 -7.241439 14 C s 362 7.243167 16 C s
185 6.402519 8 C py 89 6.226024 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.443055D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.957977 15 C s 449 -2.613980 24 H s
300 -2.039993 14 C s 358 -2.037017 16 C s
330 -2.009531 15 C px 68 -1.958957 3 H s
261 1.649571 12 C s 222 1.639582 10 C s
334 1.276697 15 C px 305 -1.224697 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448788D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.312155 15 C s 300 -4.328659 14 C s
358 -4.343280 16 C s 47 3.116533 2 C s
451 -2.334334 24 H s 51 -2.322310 2 C s
303 -1.985988 14 C pz 334 -1.992476 15 C px
360 1.937166 16 C py 222 1.870859 10 C s
Vector 339 Occ=0.000000D+00 E= 3.453304D+00
MO Center= 5.2D-01, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.104470 4 C s 183 -3.097628 8 C s
185 2.817168 8 C py 300 2.669245 14 C s
358 -2.643461 16 C s 261 -2.595229 12 C s
222 2.578734 10 C s 89 2.560550 4 C pz
107 2.464415 5 H s 204 -2.465312 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469548D+00
MO Center= -6.6D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.705916 2 C s 47 4.360352 2 C s
226 -4.281476 10 C s 265 -4.278285 12 C s
333 2.611626 15 C s 222 -2.427234 10 C s
261 -2.432848 12 C s 87 1.809872 4 C px
184 1.790162 8 C px 262 1.764633 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472735D+00
MO Center= 1.1D+00, -1.3D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.658293 10 C s 261 -9.659906 12 C s
86 6.236156 4 C s 183 -6.233092 8 C s
300 4.665404 14 C s 358 -4.659707 16 C s
224 -3.569846 10 C py 264 -3.585437 12 C pz
125 -3.126078 6 C s 154 3.124910 7 C s
Vector 342 Occ=0.000000D+00 E= 3.493913D+00
MO Center= 3.4D-01, -8.7D-04, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.454052 2 C s 226 -4.766304 10 C s
265 -4.764683 12 C s 47 -4.168991 2 C s
333 3.776307 15 C s 329 3.104877 15 C s
129 -3.026507 6 C s 158 -3.028025 7 C s
22 -2.740240 1 Cl s 90 2.752756 4 C s
Vector 343 Occ=0.000000D+00 E= 3.518911D+00
MO Center= 9.9D-01, -2.3D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.575467 4 C s 183 -19.565400 8 C s
222 13.069569 10 C s 261 -13.072656 12 C s
125 -11.810798 6 C s 154 11.805984 7 C s
304 -8.967355 14 C s 362 8.970365 16 C s
300 -6.452825 14 C s 358 6.439512 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536402D+00
MO Center= -1.6D-01, 7.4D-03, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.078245 4 C s 183 -6.066342 8 C s
125 -5.749119 6 C s 154 5.745029 7 C s
222 3.181266 10 C s 261 -3.186168 12 C s
88 2.560821 4 C py 127 -2.512816 6 C py
186 2.478057 8 C pz 93 2.328959 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.539066D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.765729 8 C s 86 5.704252 4 C s
300 -4.440919 14 C s 358 -4.453634 16 C s
51 -3.384363 2 C s 226 3.336057 10 C s
265 3.328007 12 C s 185 -3.208760 8 C py
52 -3.166824 2 C px 266 -3.098952 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554332D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.265379 15 C s 86 4.369798 4 C s
183 4.353262 8 C s 300 -3.772376 14 C s
358 -3.771094 16 C s 47 -3.553688 2 C s
125 -3.270105 6 C s 154 -3.261730 7 C s
51 2.183420 2 C s 185 -1.865243 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578740D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.456391 4 C s 183 6.485382 8 C s
329 4.960318 15 C s 300 -2.914664 14 C s
358 -2.912228 16 C s 47 -2.616692 2 C s
82 -2.252349 4 C s 179 -2.258612 8 C s
52 2.050924 2 C px 379 2.048617 17 H s
Vector 348 Occ=0.000000D+00 E= 3.592618D+00
MO Center= 1.0D+00, 1.2D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.389605 4 C s 183 -14.390009 8 C s
222 11.085827 10 C s 261 -11.087299 12 C s
304 -5.933187 14 C s 362 5.934807 16 C s
125 -5.636472 6 C s 154 5.641780 7 C s
129 4.287312 6 C s 158 -4.279717 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599704D+00
MO Center= 1.4D+00, -1.7D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.296402 4 C s 183 -10.285398 8 C s
222 8.671567 10 C s 261 -8.663851 12 C s
304 -5.356577 14 C s 362 5.353951 16 C s
185 4.136956 8 C py 89 3.948310 4 C pz
125 -3.092806 6 C s 154 3.085200 7 C s
Vector 350 Occ=0.000000D+00 E= 3.604445D+00
MO Center= -3.7D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.611859 2 C s 226 -5.052368 10 C s
265 -5.059945 12 C s 129 -4.758552 6 C s
158 -4.754300 7 C s 333 3.087990 15 C s
186 2.333706 8 C pz 88 -2.195106 4 C py
90 2.198223 4 C s 187 2.196588 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621203D+00
MO Center= -1.7D-01, 5.8D-02, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.174712 10 C s 261 -3.166989 12 C s
125 -2.650904 6 C s 154 2.644099 7 C s
93 -2.250875 4 C pz 184 2.201022 8 C px
87 -2.142558 4 C px 88 -2.146544 4 C py
186 -2.149359 8 C pz 189 -2.140116 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645254D+00
MO Center= 8.0D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.405151 12 C s 222 5.252408 10 C s
300 4.394647 14 C s 358 -4.219744 16 C s
125 2.302854 6 C s 154 -2.156953 7 C s
429 -2.051848 22 H s 469 2.043890 26 H s
183 -2.001690 8 C s 156 1.655397 7 C py
Vector 353 Occ=0.000000D+00 E= 3.645557D+00
MO Center= 3.4D-01, -7.5D-02, 8.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.441196 4 C s 183 -7.322409 8 C s
47 7.235169 2 C s 51 -6.820276 2 C s
329 -5.913429 15 C s 358 2.996123 16 C s
300 2.725769 14 C s 330 2.660336 15 C px
222 -2.589442 10 C s 226 2.470546 10 C s
Vector 354 Occ=0.000000D+00 E= 3.655955D+00
MO Center= 3.7D-01, -3.3D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.587310 4 C s 183 -14.612374 8 C s
125 -10.578225 6 C s 154 10.581397 7 C s
185 5.808113 8 C py 89 5.665551 4 C pz
129 5.245996 6 C s 158 -5.241132 7 C s
82 -3.581899 4 C s 179 3.589975 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665472D+00
MO Center= 4.4D-01, -1.8D-02, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.115269 4 C s 183 7.075549 8 C s
300 5.716651 14 C s 358 5.716083 16 C s
222 -5.049177 10 C s 261 -5.052794 12 C s
329 -4.885845 15 C s 82 -3.242068 4 C s
179 -3.232469 8 C s 185 -3.199374 8 C py
Vector 356 Occ=0.000000D+00 E= 3.666856D+00
MO Center= 7.3D-01, 2.7D-04, 3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.646503 2 C s 86 -8.884854 4 C s
183 -8.860579 8 C s 222 7.621099 10 C s
261 7.626382 12 C s 51 -3.368614 2 C s
129 3.234473 6 C s 158 3.242091 7 C s
88 -3.090381 4 C py 48 2.823672 2 C px
Vector 357 Occ=0.000000D+00 E= 3.679502D+00
MO Center= 1.7D-01, -3.5D-02, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.784530 4 C s 183 -6.770840 8 C s
49 2.202670 2 C py 88 2.028199 4 C py
50 1.928014 2 C pz 186 1.908740 8 C pz
222 -1.653653 10 C s 261 1.657932 12 C s
156 1.456152 7 C py 128 1.424480 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692503D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.725511 10 C s 261 -7.712588 12 C s
304 -3.568620 14 C s 362 3.570022 16 C s
300 3.143255 14 C s 358 -3.147683 16 C s
125 -2.956059 6 C s 154 2.959863 7 C s
183 -2.798589 8 C s 86 2.768032 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697235D+00
MO Center= 1.4D+00, -3.0D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.799531 10 C s 261 -8.704215 12 C s
86 -5.766347 4 C s 183 4.996996 8 C s
358 -4.985253 16 C s 300 4.849007 14 C s
264 -4.687861 12 C pz 224 -4.577104 10 C py
125 4.173544 6 C s 154 -4.029801 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697553D+00
MO Center= 6.0D-01, -2.6D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.262546 8 C s 86 11.921107 4 C s
47 -9.534676 2 C s 329 -7.029485 15 C s
185 -4.248490 8 C py 51 -4.187201 2 C s
265 3.972396 12 C s 226 3.948985 10 C s
89 3.717773 4 C pz 88 3.436959 4 C py
Vector 361 Occ=0.000000D+00 E= 3.708302D+00
MO Center= 4.4D-01, 6.5D-02, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.388474 2 C s 86 7.424536 4 C s
183 7.424186 8 C s 222 -5.549988 10 C s
261 -5.555911 12 C s 329 4.714742 15 C s
333 4.043425 15 C s 82 -3.119949 4 C s
179 -3.120455 8 C s 330 -2.850160 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724913D+00
MO Center= 1.3D+00, -7.2D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.103526 10 C s 261 3.106479 12 C s
330 2.682434 15 C px 218 -2.416078 10 C s
257 -2.416514 12 C s 47 -2.246053 2 C s
243 2.202102 11 H s 282 2.201332 13 H s
359 -2.150648 16 C px 301 -2.110964 14 C px
Vector 363 Occ=0.000000D+00 E= 3.738766D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.243117 4 C s 183 -6.262437 8 C s
125 4.891762 6 C s 154 -4.881746 7 C s
222 4.429355 10 C s 261 -4.421559 12 C s
223 -3.712855 10 C px 262 3.719703 12 C px
419 1.930183 21 H s 459 -1.927558 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753934D+00
MO Center= 1.2D+00, -2.4D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.503998 4 C s 183 14.503781 8 C s
222 -8.314220 10 C s 261 -8.313815 12 C s
125 -6.236515 6 C s 154 -6.248744 7 C s
329 6.140119 15 C s 47 -5.947682 2 C s
185 -5.777901 8 C py 89 5.574980 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774725D+00
MO Center= 3.7D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.304567 4 C s 183 -18.291214 8 C s
222 15.552964 10 C s 261 -15.558996 12 C s
125 -9.182602 6 C s 154 9.178609 7 C s
304 -9.205776 14 C s 362 9.204408 16 C s
185 6.236813 8 C py 89 5.846319 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782440D+00
MO Center= 7.6D-01, 3.9D-02, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.398560 2 C s 129 -2.677364 6 C s
158 -2.666680 7 C s 183 2.235252 8 C s
47 2.191170 2 C s 86 2.185247 4 C s
268 -2.120105 12 C pz 65 -2.059602 2 C dyz
228 2.037890 10 C py 22 -1.814548 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.797980D+00
MO Center= 4.1D-01, -8.9D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.459087 2 C s 86 4.329317 4 C s
183 4.321930 8 C s 329 3.915701 15 C s
222 -3.647153 10 C s 261 -3.652443 12 C s
300 -2.728149 14 C s 358 -2.729862 16 C s
89 2.270661 4 C pz 52 -2.252771 2 C px
Vector 368 Occ=0.000000D+00 E= 3.812329D+00
MO Center= 9.2D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.399147 6 C s 154 6.401205 7 C s
86 5.987343 4 C s 183 -5.987624 8 C s
155 3.360380 7 C px 126 -3.296880 6 C px
304 -2.565295 14 C s 362 2.563580 16 C s
222 2.347012 10 C s 261 -2.346928 12 C s
Vector 369 Occ=0.000000D+00 E= 3.827025D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.277545 4 C s 183 5.288161 8 C s
329 -4.299834 15 C s 300 2.776347 14 C s
358 2.776546 16 C s 52 2.691202 2 C px
22 2.424653 1 Cl s 218 -2.030702 10 C s
257 -2.031960 12 C s 330 1.806924 15 C px
Vector 370 Occ=0.000000D+00 E= 3.855945D+00
MO Center= 8.6D-02, -2.3D-02, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.804646 2 C s 226 -4.130831 10 C s
265 -4.131489 12 C s 333 3.340500 15 C s
51 2.995154 2 C s 50 2.364613 2 C pz
86 -2.341342 4 C s 183 -2.325511 8 C s
49 -2.074957 2 C py 185 1.883907 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867346D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.705593 4 C s 183 -3.702816 8 C s
222 3.226612 10 C s 261 -3.232027 12 C s
304 -2.042317 14 C s 362 2.042520 16 C s
121 1.663136 6 C s 150 -1.664937 7 C s
389 -1.615109 18 H s 409 1.615474 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876568D+00
MO Center= 6.2D-01, -2.7D-02, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.927002 4 C s 183 -4.930054 8 C s
300 -2.707445 14 C s 358 2.705740 16 C s
125 -2.527476 6 C s 154 2.528106 7 C s
222 -2.496872 10 C s 261 2.496274 12 C s
304 -2.392537 14 C s 362 2.393287 16 C s
Vector 373 Occ=0.000000D+00 E= 3.886043D+00
MO Center= 5.0D-01, -1.2D-02, 4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.078963 6 C s 154 -3.071561 7 C s
155 -2.433320 7 C px 126 2.410784 6 C px
261 2.313532 12 C s 222 -2.277243 10 C s
183 -2.077364 8 C s 86 2.010621 4 C s
379 -1.996904 17 H s 399 2.003131 19 H s
Vector 374 Occ=0.000000D+00 E= 3.890505D+00
MO Center= 2.2D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.472764 4 C s 183 10.460322 8 C s
47 -6.660190 2 C s 226 5.476019 10 C s
265 5.482820 12 C s 333 -5.044081 15 C s
222 -4.471045 10 C s 261 -4.461922 12 C s
22 4.195411 1 Cl s 329 -3.921371 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894525D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.163604 2 C s 300 5.663898 14 C s
358 5.670334 16 C s 222 -4.609427 10 C s
261 -4.587338 12 C s 329 -3.500015 15 C s
218 2.007192 10 C s 257 2.003362 12 C s
43 -1.972379 2 C s 48 1.918017 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905886D+00
MO Center= 4.7D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.516754 4 C s 183 -11.515259 8 C s
125 -7.858372 6 C s 154 7.873369 7 C s
222 6.751635 10 C s 261 -6.782581 12 C s
185 4.805554 8 C py 89 4.589091 4 C pz
129 4.145912 6 C s 158 -4.137098 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911353D+00
MO Center= -8.1D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.350066 2 C s 226 -7.150246 10 C s
265 -7.135315 12 C s 333 5.137793 15 C s
22 -3.064087 1 Cl s 54 3.052209 2 C pz
53 -2.712011 2 C py 90 2.308523 4 C s
187 2.293294 8 C s 43 2.225856 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934438D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.093885 6 C s 154 -10.095857 7 C s
86 -6.945838 4 C s 183 6.956365 8 C s
304 5.204185 14 C s 362 -5.203718 16 C s
185 -3.373612 8 C py 89 -3.241121 4 C pz
222 -2.935479 10 C s 261 2.940883 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954186D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.148658 2 C s 183 -2.540062 8 C s
86 -2.522256 4 C s 51 2.487605 2 C s
333 2.387687 15 C s 43 -2.120940 2 C s
50 2.018989 2 C pz 226 -1.853632 10 C s
265 -1.857965 12 C s 49 -1.778926 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962635D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.947874 10 C s 261 -10.942478 12 C s
125 5.881747 6 C s 154 -5.891610 7 C s
300 3.742153 14 C s 358 -3.743421 16 C s
86 -3.277272 4 C s 183 3.267243 8 C s
224 -3.035133 10 C py 264 -3.016170 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974529D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.836575 2 C s 125 -4.807144 6 C s
154 -4.802464 7 C s 329 3.600429 15 C s
300 -2.790891 14 C s 358 -2.788092 16 C s
68 -2.563726 3 H s 183 2.279159 8 C s
86 2.264731 4 C s 185 -2.257422 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986134D+00
MO Center= 6.5D-01, -4.2D-02, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.030857 4 C s 183 -6.047980 8 C s
125 -5.799572 6 C s 154 5.797952 7 C s
222 3.840834 10 C s 261 -3.834785 12 C s
129 2.742567 6 C s 158 -2.738185 7 C s
300 2.271378 14 C s 358 -2.272824 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993541D+00
MO Center= 5.2D-01, -1.7D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.798890 4 C s 183 -15.826993 8 C s
222 12.326065 10 C s 261 -12.322257 12 C s
125 -8.688655 6 C s 154 8.691400 7 C s
129 5.038083 6 C s 158 -5.030676 7 C s
82 -4.780156 4 C s 179 4.789333 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007616D+00
MO Center= 8.0D-01, -9.6D-03, 4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.415375 4 C s 183 13.377046 8 C s
47 -8.334795 2 C s 51 6.144186 2 C s
329 5.654813 15 C s 82 -4.343686 4 C s
179 -4.332917 8 C s 185 -3.518526 8 C py
89 3.337841 4 C pz 261 -3.236468 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024644D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.824206 4 C s 183 -14.831587 8 C s
222 8.123123 10 C s 261 -8.109708 12 C s
125 -6.765525 6 C s 154 6.762764 7 C s
185 5.657369 8 C py 89 5.332617 4 C pz
129 5.025000 6 C s 158 -5.019629 7 C s
Vector 386 Occ=0.000000D+00 E= 4.028694D+00
MO Center= 1.2D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.361848 2 C s 261 -3.136806 12 C s
222 -3.116368 10 C s 47 -2.332220 2 C s
158 -2.247501 7 C s 129 -2.228436 6 C s
86 1.932358 4 C s 183 1.875295 8 C s
90 1.774329 4 C s 439 -1.775548 23 H s
Vector 387 Occ=0.000000D+00 E= 4.045400D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.154241 4 C s 183 -12.978348 8 C s
185 6.358272 8 C py 89 5.977551 4 C pz
82 -5.313784 4 C s 179 5.253310 8 C s
125 -4.665720 6 C s 300 -4.676324 14 C s
154 4.637171 7 C s 358 4.635318 16 C s
Vector 388 Occ=0.000000D+00 E= 4.045648D+00
MO Center= 1.1D+00, -1.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.615617 8 C s 86 7.340824 4 C s
261 -3.190449 12 C s 222 -3.123183 10 C s
52 -2.724479 2 C px 47 -2.652723 2 C s
179 -2.599825 8 C s 22 -2.567424 1 Cl s
68 2.550510 3 H s 82 -2.489043 4 C s
Vector 389 Occ=0.000000D+00 E= 4.059155D+00
MO Center= 8.6D-01, -3.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.234099 4 C s 183 12.250055 8 C s
82 -5.048262 4 C s 179 -5.053326 8 C s
185 -4.450840 8 C py 22 -4.369113 1 Cl s
89 4.187797 4 C pz 52 -4.165408 2 C px
333 4.117556 15 C s 47 -3.797249 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072511D+00
MO Center= 8.8D-01, -1.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.560688 4 C s 183 9.568412 8 C s
333 3.846746 15 C s 47 -3.422809 2 C s
185 -3.399396 8 C py 89 3.217379 4 C pz
125 -3.117024 6 C s 154 -3.118362 7 C s
82 -3.042892 4 C s 179 -3.046138 8 C s
Vector 391 Occ=0.000000D+00 E= 4.093147D+00
MO Center= 1.3D+00, -4.6D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.091210 4 C s 183 -12.113226 8 C s
222 7.964702 10 C s 261 -7.954029 12 C s
185 4.580510 8 C py 129 4.406148 6 C s
158 -4.409623 7 C s 89 4.188340 4 C pz
88 3.600454 4 C py 82 -3.513121 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100837D+00
MO Center= 1.1D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.769891 15 C s 51 3.822225 2 C s
22 -3.395412 1 Cl s 86 -3.225382 4 C s
183 -3.178057 8 C s 52 -3.070341 2 C px
439 2.940312 23 H s 265 -2.736843 12 C s
226 -2.722489 10 C s 330 -2.475203 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125590D+00
MO Center= 3.6D-01, -3.4D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.731259 4 C s 183 -13.697977 8 C s
125 -7.185612 6 C s 154 7.182636 7 C s
222 7.214128 10 C s 261 -7.218341 12 C s
304 -7.130270 14 C s 362 7.131183 16 C s
89 5.101516 4 C pz 185 5.073865 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129587D+00
MO Center= -2.8D-01, -3.2D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.242708 4 C s 183 9.266247 8 C s
47 -6.617964 2 C s 329 4.000410 15 C s
82 -3.036624 4 C s 179 -3.043700 8 C s
333 2.818489 15 C s 185 -2.744021 8 C py
89 2.619815 4 C pz 300 -2.596573 14 C s
Vector 395 Occ=0.000000D+00 E= 4.138561D+00
MO Center= 5.0D-01, -3.9D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.062465 4 C s 183 -6.064819 8 C s
222 4.604039 10 C s 261 -4.598163 12 C s
304 -4.062033 14 C s 362 4.062906 16 C s
130 -2.777059 6 C px 159 2.766570 7 C px
300 -2.442864 14 C s 358 2.443373 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151402D+00
MO Center= 7.5D-01, 2.5D-02, 3.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.541127 2 C s 86 -5.825151 4 C s
183 -5.809883 8 C s 329 -4.652079 15 C s
300 3.719134 14 C s 358 3.712759 16 C s
88 -1.572706 4 C py 82 1.552309 4 C s
179 1.546872 8 C s 186 1.424151 8 C pz
Vector 397 Occ=0.000000D+00 E= 4.163353D+00
MO Center= 1.3D+00, -1.1D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.195017 5 H s 204 2.194487 9 H s
86 1.956529 4 C s 183 1.952734 8 C s
329 -1.650780 15 C s 82 -1.577765 4 C s
179 -1.576538 8 C s 200 -1.443518 8 C dyy
105 -1.369307 4 C dzz 51 1.323128 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167928D+00
MO Center= 5.5D-01, 1.3D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.990225 10 C s 261 -5.999269 12 C s
304 -2.577581 14 C s 362 2.573921 16 C s
300 2.099028 14 C s 358 -2.090053 16 C s
266 1.649304 12 C px 227 -1.602328 10 C px
361 -1.598801 16 C pz 365 -1.603636 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173500D+00
MO Center= 1.6D+00, -3.2D-01, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.098097 10 C s 261 -4.100132 12 C s
86 4.038403 4 C s 183 -4.039522 8 C s
129 2.577940 6 C s 158 -2.575573 7 C s
185 2.522846 8 C py 264 -2.514402 12 C pz
89 2.473393 4 C pz 226 -2.391927 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184583D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.673744 10 C s 261 -13.675013 12 C s
304 -6.297715 14 C s 362 6.297475 16 C s
86 6.064146 4 C s 183 -6.060169 8 C s
264 -4.863859 12 C pz 224 -4.835540 10 C py
218 -3.479019 10 C s 257 3.477209 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198089D+00
MO Center= 8.7D-01, -7.2D-02, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.622360 4 C s 183 -8.589406 8 C s
125 -6.426187 6 C s 154 6.420676 7 C s
185 3.919788 8 C py 89 3.885786 4 C pz
82 -3.502715 4 C s 179 3.489508 8 C s
358 3.162223 16 C s 300 -3.140740 14 C s
Vector 402 Occ=0.000000D+00 E= 4.200085D+00
MO Center= 2.9D-01, -4.9D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.513668 2 C s 226 -5.218587 10 C s
265 -5.214940 12 C s 47 4.358072 2 C s
183 -4.125924 8 C s 329 4.043031 15 C s
86 -4.011102 4 C s 52 3.062260 2 C px
88 -2.700360 4 C py 48 2.645070 2 C px
Vector 403 Occ=0.000000D+00 E= 4.203494D+00
MO Center= 6.1D-01, -4.1D-02, 7.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -2.918581 10 C s 265 -2.916688 12 C s
22 2.706909 1 Cl s 125 2.486139 6 C s
154 2.477056 7 C s 52 2.435598 2 C px
261 -2.419314 12 C s 222 -2.403018 10 C s
48 2.209274 2 C px 300 2.144908 14 C s
Vector 404 Occ=0.000000D+00 E= 4.230964D+00
MO Center= 1.3D-01, -1.8D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.328671 10 C s 265 4.329787 12 C s
51 -3.528713 2 C s 333 -3.049206 15 C s
329 2.491030 15 C s 107 1.938939 5 H s
204 1.934021 9 H s 218 -1.718540 10 C s
257 -1.719878 12 C s 300 -1.720559 14 C s
Vector 405 Occ=0.000000D+00 E= 4.233930D+00
MO Center= 1.3D+00, -2.6D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.403951 4 C s 183 -11.357058 8 C s
125 -7.650612 6 C s 154 7.670259 7 C s
185 5.419486 8 C py 261 -5.327739 12 C s
222 5.283733 10 C s 304 -5.300103 14 C s
362 5.294840 16 C s 89 5.152107 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.238003D+00
MO Center= 5.4D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.185058 2 C s 183 -6.587422 8 C s
86 -6.501268 4 C s 222 4.767452 10 C s
261 4.732926 12 C s 88 -2.658045 4 C py
186 2.497629 8 C pz 329 2.267899 15 C s
179 1.945328 8 C s 82 1.917167 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277786D+00
MO Center= 8.6D-01, 3.1D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.469579 14 C s 358 4.397715 16 C s
86 -3.712261 4 C s 183 -3.521427 8 C s
47 -3.179707 2 C s 82 2.711682 4 C s
107 -2.653396 5 H s 179 2.637368 8 C s
204 -2.611838 9 H s 301 -2.516303 14 C px
Vector 408 Occ=0.000000D+00 E= 4.278520D+00
MO Center= 7.8D-01, -6.6D-01, 7.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.731208 8 C s 86 9.590299 4 C s
222 -6.806524 10 C s 261 6.826807 12 C s
154 6.000515 7 C s 125 -5.949155 6 C s
358 4.199467 16 C s 300 -4.160487 14 C s
179 3.875307 8 C s 82 -3.801539 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281465D+00
MO Center= 5.5D-01, 4.5D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.653163 2 C s 125 -4.304012 6 C s
154 -4.280618 7 C s 86 3.706143 4 C s
183 3.670909 8 C s 51 3.167052 2 C s
89 2.314548 4 C pz 185 -2.180943 8 C py
43 -1.991681 2 C s 222 -1.975540 10 C s
Vector 410 Occ=0.000000D+00 E= 4.289890D+00
MO Center= 9.6D-01, -5.6D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.079164 15 C s 86 -13.617761 4 C s
183 -13.615508 8 C s 222 10.490293 10 C s
261 10.469756 12 C s 47 10.374284 2 C s
300 -9.964711 14 C s 358 -9.965217 16 C s
330 -5.051434 15 C px 325 -4.971027 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292601D+00
MO Center= -9.0D-02, -1.5D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.365218 4 C s 183 -9.297864 8 C s
358 5.913757 16 C s 300 -5.869962 14 C s
222 -5.434701 10 C s 261 5.384350 12 C s
88 3.976101 4 C py 186 3.543783 8 C pz
82 -3.474135 4 C s 179 3.452140 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316249D+00
MO Center= 5.7D-01, -2.0D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.826023 6 C s 154 -5.822693 7 C s
300 -4.510245 14 C s 358 4.508012 16 C s
155 -2.862958 7 C px 126 2.766587 6 C px
222 -2.217847 10 C s 261 2.222037 12 C s
121 -2.018883 6 C s 150 2.019067 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325338D+00
MO Center= 5.9D-01, -7.4D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.752806 2 C s 329 4.003331 15 C s
300 -2.314919 14 C s 358 -2.314139 16 C s
224 -2.094119 10 C py 264 2.078114 12 C pz
88 -2.006632 4 C py 87 1.902279 4 C px
186 1.893226 8 C pz 243 1.842256 11 H s
Vector 414 Occ=0.000000D+00 E= 4.325811D+00
MO Center= 1.8D-01, 7.2D-03, -5.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.672174 6 C s 154 -8.672292 7 C s
222 5.249518 10 C s 261 -5.252534 12 C s
225 -3.339663 10 C pz 263 -3.353160 12 C py
86 -3.260697 4 C s 183 3.268607 8 C s
89 -2.874858 4 C pz 155 -2.818216 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355607D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.780762 6 C s 154 -8.784056 7 C s
300 -3.951606 14 C s 358 3.945636 16 C s
127 2.446497 6 C py 157 2.251456 7 C pz
87 1.776125 4 C px 225 1.775706 10 C pz
184 -1.762404 8 C px 296 1.750633 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380449D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.135385 4 C s 183 -13.117394 8 C s
300 -6.987556 14 C s 358 6.986750 16 C s
125 -6.632624 6 C s 154 6.632901 7 C s
304 -5.260694 14 C s 362 5.263434 16 C s
82 -4.305166 4 C s 179 4.299879 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388401D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.909772 4 C s 183 12.939393 8 C s
222 -12.412068 10 C s 261 -12.412059 12 C s
329 6.265601 15 C s 218 5.023705 10 C s
257 5.027406 12 C s 333 5.001068 15 C s
264 -4.116163 12 C pz 224 4.066601 10 C py
Vector 418 Occ=0.000000D+00 E= 4.392961D+00
MO Center= 6.9D-01, -3.4D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.645493 10 C s 261 7.641617 12 C s
47 -6.393293 2 C s 264 3.451310 12 C pz
224 -3.342862 10 C py 218 -3.197070 10 C s
257 -3.197201 12 C s 51 -2.941646 2 C s
48 -2.321664 2 C px 300 -2.224383 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432135D+00
MO Center= 2.4D-01, 5.6D-02, -5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.041498 4 C s 183 16.033679 8 C s
47 -10.500021 2 C s 329 7.770575 15 C s
222 -7.324295 10 C s 261 -7.301173 12 C s
125 -4.750467 6 C s 154 -4.742785 7 C s
300 -4.230631 14 C s 358 -4.225605 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439683D+00
MO Center= 1.0D+00, 4.2D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.205807 10 C s 261 -10.198815 12 C s
125 6.611010 6 C s 154 -6.617934 7 C s
86 -5.090567 4 C s 183 5.111757 8 C s
264 -4.137793 12 C pz 223 4.090220 10 C px
262 -3.953763 12 C px 224 -3.878876 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458262D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.706981 15 C s 300 13.482651 14 C s
358 13.487335 16 C s 222 -6.624359 10 C s
261 -6.576425 12 C s 47 -3.850795 2 C s
330 3.653008 15 C px 360 -3.292325 16 C py
301 -3.120428 14 C px 51 -2.987186 2 C s
Vector 422 Occ=0.000000D+00 E= 4.463103D+00
MO Center= 8.7D-01, -4.8D-01, 5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.209141 4 C s 183 -14.163901 8 C s
261 -9.455912 12 C s 222 9.373853 10 C s
125 -8.333154 6 C s 154 8.323714 7 C s
304 -5.997623 14 C s 362 5.974223 16 C s
185 4.133336 8 C py 82 -4.021736 4 C s
Vector 423 Occ=0.000000D+00 E= 4.499991D+00
MO Center= 1.2D-01, 1.0D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.260950 10 C s 261 -17.249483 12 C s
86 10.803779 4 C s 183 -10.810825 8 C s
125 9.908296 6 C s 154 -9.906144 7 C s
304 -6.035291 14 C s 362 6.038359 16 C s
262 5.430059 12 C px 223 -5.185507 10 C px
Vector 424 Occ=0.000000D+00 E= 4.517905D+00
MO Center= 6.3D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.269681 6 C s 154 -11.256247 7 C s
300 5.778881 14 C s 358 -5.736517 16 C s
86 -5.034370 4 C s 183 5.052590 8 C s
127 3.431369 6 C py 157 3.300181 7 C pz
304 3.242257 14 C s 362 -3.254363 16 C s
Vector 425 Occ=0.000000D+00 E= 4.527935D+00
MO Center= 2.4D-01, 9.6D-02, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.285515 2 C s 125 -5.362129 6 C s
154 -5.361190 7 C s 48 4.011408 2 C px
300 -3.538264 14 C s 358 -3.543797 16 C s
129 -3.349069 6 C s 158 -3.349138 7 C s
43 -2.586852 2 C s 222 2.591129 10 C s
Vector 426 Occ=0.000000D+00 E= 4.537444D+00
MO Center= 4.4D-01, -8.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.831548 2 C s 222 6.709818 10 C s
261 6.699594 12 C s 300 -6.614949 14 C s
358 -6.634063 16 C s 86 -5.316468 4 C s
183 -5.292671 8 C s 329 5.262519 15 C s
333 4.914602 15 C s 129 -3.677526 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567947D+00
MO Center= 5.0D-01, 4.1D-01, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.691301 10 C s 261 -7.698198 12 C s
300 -5.638840 14 C s 358 5.647547 16 C s
125 5.313470 6 C s 154 -5.311156 7 C s
262 4.709236 12 C px 223 -4.627687 10 C px
185 -3.283096 8 C py 89 -3.052753 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610379D+00
MO Center= 4.1D-01, -1.4D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.655574 6 C s 154 -7.651875 7 C s
107 3.736020 5 H s 204 -3.736889 9 H s
86 -3.581379 4 C s 183 3.581563 8 C s
104 -2.456035 4 C dyz 127 2.438890 6 C py
157 2.423293 7 C pz 304 2.212697 14 C s
Vector 429 Occ=0.000000D+00 E= 4.634999D+00
MO Center= 5.0D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.573032 4 C s 183 6.573613 8 C s
51 6.173318 2 C s 6 -5.843194 1 Cl s
300 4.582969 14 C s 358 4.584490 16 C s
222 -4.046397 10 C s 261 -4.046312 12 C s
329 -3.417560 15 C s 82 -3.360953 4 C s
Vector 430 Occ=0.000000D+00 E= 4.703016D+00
MO Center= 6.7D-01, -2.3D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.414500 10 C s 261 -9.418113 12 C s
125 -8.318203 6 C s 154 8.319745 7 C s
86 5.870607 4 C s 183 -5.862047 8 C s
300 -5.139814 14 C s 358 5.142646 16 C s
264 -4.550813 12 C pz 224 -4.432834 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713381D+00
MO Center= -9.3D-02, -1.4D-02, 1.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.232001 1 Cl s 51 -8.099150 2 C s
47 6.118551 2 C s 329 -3.801361 15 C s
129 3.764069 6 C s 158 3.762557 7 C s
22 -3.693953 1 Cl s 333 3.501422 15 C s
5 3.456875 1 Cl s 32 -3.306521 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754635D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.189727 5 H s 204 -5.195005 9 H s
104 -3.726152 4 C dyz 200 3.157902 8 C dyy
201 3.060486 8 C dyz 105 -2.766783 4 C dzz
300 2.631381 14 C s 358 -2.642088 16 C s
125 2.152956 6 C s 154 -2.152880 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756656D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.509736 1 Cl s 86 5.383046 4 C s
183 5.388334 8 C s 226 4.842061 10 C s
265 4.842130 12 C s 51 -4.670791 2 C s
300 4.545149 14 C s 358 4.537916 16 C s
5 4.395506 1 Cl s 22 -3.918101 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850171D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.128436 4 C s 183 9.126993 8 C s
222 -4.309438 10 C s 261 -4.312382 12 C s
82 -3.558437 4 C s 179 -3.558241 8 C s
185 -3.398559 8 C py 89 3.249172 4 C pz
129 -2.425401 6 C s 158 -2.425415 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945752D+00
MO Center= 9.4D-01, -2.7D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.093616 10 C s 261 -5.096605 12 C s
129 4.172902 6 C s 158 -4.174498 7 C s
90 4.050531 4 C s 187 -4.049464 8 C s
125 -3.984982 6 C s 154 3.985735 7 C s
226 -3.365377 10 C s 265 3.366069 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960362D+00
MO Center= -1.3D-01, 9.7D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.062531 6 C s 158 4.060606 7 C s
226 -2.915042 10 C s 265 -2.913554 12 C s
333 2.423201 15 C s 125 -2.365812 6 C s
154 -2.362650 7 C s 51 -2.342967 2 C s
90 -2.218342 4 C s 187 -2.219749 8 C s
Vector 437 Occ=0.000000D+00 E= 5.036343D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.427598 10 C s 261 5.427162 12 C s
51 4.416593 2 C s 218 -3.055603 10 C s
257 -3.055555 12 C s 226 -2.613713 10 C s
265 -2.614047 12 C s 52 2.529570 2 C px
280 -2.128669 12 C dzz 47 -2.106293 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071878D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.981697 6 C s 154 -2.981143 7 C s
222 2.651066 10 C s 261 -2.651568 12 C s
227 -2.067909 10 C px 266 2.064359 12 C px
121 -1.369710 6 C s 150 1.369533 7 C s
86 1.334994 4 C s 183 -1.336540 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128729D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.722329 4 C s 183 5.720958 8 C s
47 -4.099860 2 C s 51 3.240393 2 C s
300 -2.736083 14 C s 358 -2.735579 16 C s
333 2.469078 15 C s 226 -2.289108 10 C s
265 -2.288880 12 C s 82 -2.039235 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143156D+00
MO Center= 1.6D+00, -7.1D-01, 8.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.723328 15 C s 300 4.691165 14 C s
358 4.689952 16 C s 47 -3.949659 2 C s
325 2.212772 15 C s 222 -2.000790 10 C s
261 -1.998797 12 C s 333 1.952625 15 C s
296 -1.679156 14 C s 354 -1.678644 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168812D+00
MO Center= -2.2D-01, 4.5D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.831331 4 C s 183 7.832336 8 C s
47 -5.017426 2 C s 222 -4.807517 10 C s
261 -4.808514 12 C s 82 -2.619238 4 C s
179 -2.619404 8 C s 218 1.971061 10 C s
257 1.971677 12 C s 200 -1.705851 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214063D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.772915 15 C s 222 4.744074 10 C s
261 4.742318 12 C s 300 -4.357021 14 C s
358 -4.360599 16 C s 226 -2.962269 10 C s
265 -2.961638 12 C s 51 2.725110 2 C s
218 -1.953534 10 C s 257 -1.953037 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231218D+00
MO Center= 9.2D-01, 1.1D-02, 2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.747817 10 C s 261 -7.751694 12 C s
125 5.671783 6 C s 154 -5.670570 7 C s
218 -2.534272 10 C s 257 2.535757 12 C s
300 2.261801 14 C s 358 -2.252432 16 C s
275 2.066415 12 C dxx 236 -2.040532 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237731D+00
MO Center= 2.2D+00, -3.2D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.314511 6 C s 154 -3.315247 7 C s
86 -2.378445 4 C s 183 2.375482 8 C s
300 2.329518 14 C s 358 -2.326665 16 C s
264 1.420028 12 C pz 224 1.305396 10 C py
296 -1.204848 14 C s 354 1.204178 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267409D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.282639 15 C s 300 -4.443430 14 C s
358 -4.442803 16 C s 330 -2.237131 15 C px
325 -1.845557 15 C s 439 1.620731 23 H s
334 1.525588 15 C px 301 1.423736 14 C px
359 1.395599 16 C px 449 -1.349550 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301657D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.846973 6 C s 154 4.846152 7 C s
86 4.448870 4 C s 183 -4.446550 8 C s
155 2.692761 7 C px 126 -2.661274 6 C px
300 -2.375299 14 C s 358 2.385781 16 C s
379 1.908477 17 H s 399 -1.908870 19 H s
Vector 447 Occ=0.000000D+00 E= 5.407263D+00
MO Center= -5.2D-02, 8.6D-04, -3.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.959447 4 C s 183 -9.959041 8 C s
125 -7.095341 6 C s 154 7.095071 7 C s
222 6.871450 10 C s 261 -6.872138 12 C s
304 -4.762277 14 C s 362 4.761917 16 C s
82 -4.411617 4 C s 179 4.411422 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914125D+00
MO Center= 8.8D-01, -1.6D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.791661 4 C s 183 6.791235 8 C s
47 -6.094173 2 C s 300 -3.590524 14 C s
358 -3.583103 16 C s 125 -3.115265 6 C s
154 -3.105420 7 C s 296 -2.748457 14 C s
354 -2.745918 16 C s 329 -2.231994 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917268D+00
MO Center= -5.5D-01, 5.4D-01, -6.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.681081 2 C s 51 -5.772861 2 C s
43 4.801687 2 C s 66 -3.070952 2 C dzz
61 -3.039458 2 C dxx 64 -3.054149 2 C dyy
58 -2.933570 2 C dyy 60 -2.935548 2 C dzz
55 -2.909504 2 C dxx 358 -2.887142 16 C s
Vector 450 Occ=0.000000D+00 E= 8.918735D+00
MO Center= 8.5D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.151195 6 C s 154 -7.152821 7 C s
300 6.372788 14 C s 358 -6.366929 16 C s
222 3.611371 10 C s 261 -3.619082 12 C s
296 2.572999 14 C s 354 -2.573188 16 C s
121 2.052777 6 C s 150 -2.053112 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936659D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881754 15 C s 300 -4.967440 14 C s
358 -4.972489 16 C s 325 4.095128 15 C s
51 -3.308469 2 C s 343 -3.172326 15 C dxx
346 -2.824129 15 C dyy 348 -2.832803 15 C dzz
337 -2.696005 15 C dxx 340 -2.668363 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956589D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.855051 10 C s 261 -7.860919 12 C s
300 -4.449683 14 C s 358 4.449089 16 C s
125 4.350733 6 C s 154 -4.353526 7 C s
86 3.204210 4 C s 183 -3.193080 8 C s
296 -2.656123 14 C s 354 2.656193 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958796D+00
MO Center= 3.3D-01, -9.8D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.148338 4 C s 183 9.152164 8 C s
222 -4.653056 10 C s 261 -4.648640 12 C s
125 -3.687579 6 C s 154 -3.684319 7 C s
51 -3.558830 2 C s 300 3.409678 14 C s
358 3.404623 16 C s 200 -2.350858 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005471D+00
MO Center= 5.3D-01, 1.1D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.940925 10 C s 261 -10.939361 12 C s
300 4.212240 14 C s 358 -4.211414 16 C s
86 -3.674937 4 C s 183 3.672318 8 C s
241 -2.506288 10 C dzz 278 2.476318 12 C dyy
280 2.419900 12 C dzz 239 -2.393948 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014552D+00
MO Center= -9.1D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.067138 6 C s 154 5.069555 7 C s
329 -3.945883 15 C s 86 3.910539 4 C s
183 3.909831 8 C s 121 3.152378 6 C s
150 3.153123 7 C s 51 -3.044721 2 C s
222 -2.965213 10 C s 261 -2.967764 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046309D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.058037 4 C s 183 -15.057911 8 C s
222 9.141186 10 C s 261 -9.142067 12 C s
125 -8.058640 6 C s 154 8.058629 7 C s
304 -6.549956 14 C s 362 6.549913 16 C s
105 -3.120479 4 C dzz 200 3.134040 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100635D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.717287 10 C s 261 6.718297 12 C s
226 -5.101712 10 C s 265 -5.101846 12 C s
86 4.444343 4 C s 183 4.444931 8 C s
329 3.461470 15 C s 333 3.476597 15 C s
280 -2.323992 12 C dzz 239 -2.290068 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446643D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284148 1 Cl s 51 -4.945542 2 C s
5 4.725191 1 Cl s 3 -3.144962 1 Cl s
26 -2.690789 1 Cl dxx 29 -2.687585 1 Cl dyy
31 -2.687088 1 Cl dzz 226 2.509103 10 C s
265 2.509087 12 C s 35 -2.333689 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623130D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.186725 4 C s 183 -4.186078 8 C s
11 2.607940 1 Cl py 8 2.590679 1 Cl py
12 2.286946 1 Cl pz 9 2.271810 1 Cl pz
222 2.108526 10 C s 261 -2.109061 12 C s
14 -1.879174 1 Cl py 185 1.783526 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642204D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.900748 2 C s 9 -2.540698 1 Cl pz
12 -2.553363 1 Cl pz 8 2.254478 1 Cl py
11 2.265689 1 Cl py 15 1.864308 1 Cl pz
14 -1.654721 1 Cl py 43 -1.527890 2 C s
226 -1.169521 10 C s 265 -1.169462 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784762D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.756133 2 C s 7 -3.562438 1 Cl px
10 -3.535079 1 Cl px 13 2.879120 1 Cl px
51 -2.773701 2 C s 22 2.748287 1 Cl s
16 -2.359356 1 Cl px 86 -2.335812 4 C s
183 -2.335812 8 C s 6 -2.021791 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556508D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.747638 14 C s 358 5.747686 16 C s
329 4.300345 15 C s 226 -3.523669 10 C s
265 -3.523656 12 C s 47 3.409755 2 C s
129 3.357097 6 C s 158 3.357454 7 C s
296 3.280735 14 C s 354 3.281116 16 C s
Vector 463 Occ=0.000000D+00 E= 3.582985D+01
MO Center= 1.7D+00, -5.7D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.209989 15 C s 300 -4.352756 14 C s
358 -4.355159 16 C s 321 -3.608637 15 C s
333 -3.484499 15 C s 325 3.404857 15 C s
343 -2.985193 15 C dxx 346 -2.904700 15 C dyy
348 -2.893328 15 C dzz 125 -2.317863 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592209D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.661129 14 C s 358 -7.659766 16 C s
125 3.425365 6 C s 154 -3.420108 7 C s
222 -3.029569 10 C s 261 3.025523 12 C s
296 2.774038 14 C s 354 -2.774092 16 C s
292 -2.725638 14 C s 350 2.725534 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603086D+01
MO Center= -7.4D-01, -2.5D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.948029 6 C s 154 5.948569 7 C s
51 5.852886 2 C s 47 -5.079532 2 C s
86 -3.662162 4 C s 183 -3.662422 8 C s
22 -3.027701 1 Cl s 43 -2.935917 2 C s
121 2.719987 6 C s 150 2.719256 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612905D+01
MO Center= 2.7D-01, -4.5D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.536701 6 C s 154 -5.542832 7 C s
222 -5.166777 10 C s 261 5.163346 12 C s
300 -4.981883 14 C s 358 4.980275 16 C s
121 2.759396 6 C s 150 -2.761840 7 C s
86 2.542337 4 C s 183 -2.541269 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625468D+01
MO Center= -4.7D-01, 6.3D-02, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.830768 2 C s 47 8.469370 2 C s
125 5.398027 6 C s 154 5.402041 7 C s
43 4.245359 2 C s 86 -3.512161 4 C s
183 -3.516026 8 C s 39 -3.361916 2 C s
22 2.940700 1 Cl s 226 2.930172 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643596D+01
MO Center= 4.7D-01, 2.0D-02, -5.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.076706 6 C s 154 -6.077266 7 C s
222 6.014304 10 C s 261 -6.029001 12 C s
86 -3.822112 4 C s 183 3.811974 8 C s
218 3.042063 10 C s 257 -3.049638 12 C s
214 -2.588506 10 C s 253 2.594761 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652115D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.624777 10 C s 261 6.612372 12 C s
226 -4.047594 10 C s 265 -4.045049 12 C s
218 3.568959 10 C s 257 3.562951 12 C s
329 3.402106 15 C s 214 -2.845624 10 C s
253 -2.840393 12 C s 333 2.590595 15 C s
Vector 470 Occ=0.000000D+00 E= 3.662017D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.533542 4 C s 183 -5.534863 8 C s
47 5.103497 2 C s 51 3.032940 2 C s
82 -2.987355 4 C s 179 -2.986365 8 C s
78 2.488718 4 C s 175 2.488389 8 C s
222 2.270919 10 C s 261 2.273814 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684472D+01
MO Center= 3.2D-02, 1.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.237342 4 C s 179 -4.238000 8 C s
222 3.275517 10 C s 261 -3.273924 12 C s
189 -2.856840 8 C py 86 2.834213 4 C s
183 -2.835660 8 C s 78 -2.786644 4 C s
93 -2.782093 4 C pz 175 2.787227 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979464 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408362 1 Cl s
51 -1.136691 2 C s 5 1.055977 1 Cl s
4 0.764941 1 Cl s 26 -0.635627 1 Cl dxx
29 -0.635133 1 Cl dyy 31 -0.635036 1 Cl dzz
center of mass
--------------
x = -0.16457755 y = 0.04147818 z = -0.05420002
moments of inertia (a.u.)
------------------
989.930985920527 319.333287527645 -432.312877276520
319.333287527645 2559.758430519475 41.361832467310
-432.312877276520 41.361832467310 2518.456746562777
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972436 0.372298 0.372298 0.227840
1 0 1 0 -0.057822 0.273797 0.273797 -0.605417
1 0 0 1 0.107459 -0.302538 -0.302538 0.712534
2 2 0 0 -59.947264 -582.004270 -582.004270 1104.061275
2 1 1 0 1.387116 82.694293 82.694293 -164.001470
2 1 0 1 -1.778381 -112.032132 -112.032132 222.285884
2 0 2 0 -55.301891 -173.189762 -173.189762 291.077633
2 0 1 1 0.006331 10.222151 10.222151 -20.437972
2 0 0 2 -55.431334 -183.759087 -183.759087 312.086841
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302532 1.161891 -1.551433 0.000004 0.000001 -0.000001
2 C -1.904002 1.277341 -1.538024 0.000208 0.000020 -0.000010
3 H -1.406392 2.602975 -3.028740 -0.000042 0.000008 -0.000014
4 C -0.601565 -1.289767 -1.794456 -0.000183 0.000053 0.000002
5 H -1.078975 -2.355873 -3.489074 0.000033 -0.000011 0.000010
6 C -1.345601 -2.595870 0.681000 -0.000059 0.000001 0.000056
7 C -1.427873 -0.394441 2.611236 -0.000059 -0.000058 0.000001
8 C -0.721684 1.919747 1.019622 -0.000178 -0.000013 -0.000054
9 H -1.306314 3.716681 1.835383 0.000030 -0.000008 0.000015
10 C 2.082765 1.845500 0.230839 0.000048 0.000060 0.000055
11 H 2.533842 3.639015 -0.683819 -0.000005 -0.000041 -0.000033
12 C 2.166099 -0.380263 -1.720471 0.000053 -0.000062 -0.000051
13 H 2.658682 0.311780 -3.600686 -0.000003 0.000036 0.000036
14 C 4.205400 -2.211834 -0.777241 0.000021 -0.000041 -0.000033
15 C 4.615987 -1.599485 2.021771 -0.000083 -0.000011 0.000007
16 C 4.076530 1.235532 2.244753 0.000020 0.000039 0.000040
17 H -0.020423 -4.083734 1.200104 0.000053 0.000032 0.000041
18 H -3.198647 -3.473907 0.489731 0.000041 -0.000020 -0.000047
19 H -0.148232 -0.659489 4.202328 0.000058 -0.000041 -0.000025
20 H -3.322090 -0.169374 3.387502 0.000040 0.000048 0.000017
21 H 5.952124 -1.861121 -1.821845 -0.000009 -0.000008 0.000003
22 H 3.715786 -4.190484 -1.098593 0.000001 0.000013 -0.000006
23 H 6.517704 -2.084217 2.655847 0.000006 0.000026 -0.000029
24 H 3.308509 -2.677650 3.195885 0.000014 -0.000027 0.000030
25 H 5.796609 2.298455 1.824307 -0.000010 -0.000003 0.000006
26 H 3.492358 1.790630 4.144400 0.000001 0.000008 -0.000015
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.30 | 363.82 |
----------------------------------------
| WALL | 0.30 | 364.01 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -849.81372758 -1.9D-06 0.00003 0.00001 0.00124 0.00475 19411.7
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 1.79948 -0.00000
2 Stretch 2 3 1.08799 0.00000
3 Stretch 2 4 1.52933 -0.00002
4 Stretch 2 8 1.52932 -0.00002
5 Stretch 4 5 1.08916 -0.00001
6 Stretch 4 6 1.53255 0.00002
7 Stretch 4 12 1.54214 0.00001
8 Stretch 6 7 1.54994 -0.00003
9 Stretch 6 17 1.08955 0.00002
10 Stretch 6 18 1.08981 -0.00002
11 Stretch 7 8 1.53255 0.00002
12 Stretch 7 19 1.08955 0.00002
13 Stretch 7 20 1.08981 -0.00003
14 Stretch 8 9 1.08916 -0.00001
15 Stretch 8 10 1.54213 0.00001
16 Stretch 10 11 1.09180 -0.00002
17 Stretch 10 12 1.56699 -0.00000
18 Stretch 10 16 1.53398 -0.00000
19 Stretch 12 13 1.09180 -0.00002
20 Stretch 12 14 1.53398 -0.00000
21 Stretch 14 15 1.53169 0.00002
22 Stretch 14 21 1.09288 -0.00001
23 Stretch 14 22 1.09196 -0.00001
24 Stretch 15 16 1.53170 0.00002
25 Stretch 15 23 1.09138 -0.00001
26 Stretch 15 24 1.09099 0.00002
27 Stretch 16 25 1.09288 -0.00001
28 Stretch 16 26 1.09196 -0.00001
29 Bend 1 2 3 105.12451 -0.00001
30 Bend 1 2 4 114.82817 -0.00001
31 Bend 1 2 8 114.82849 -0.00001
32 Bend 2 4 5 115.38035 0.00001
33 Bend 2 4 6 102.06227 0.00001
34 Bend 2 4 12 98.54181 0.00000
35 Bend 2 8 7 102.06320 0.00001
36 Bend 2 8 9 115.38046 0.00001
37 Bend 2 8 10 98.53964 -0.00000
38 Bend 3 2 4 113.53534 0.00001
39 Bend 3 2 8 113.53662 0.00001
40 Bend 4 2 8 95.25593 0.00001
41 Bend 4 6 7 103.38829 0.00000
42 Bend 4 6 17 112.08903 0.00000
43 Bend 4 6 18 110.12411 -0.00001
44 Bend 4 12 10 102.97853 -0.00001
45 Bend 4 12 13 107.95610 0.00001
46 Bend 4 12 14 118.63246 -0.00001
47 Bend 5 4 6 114.24045 0.00000
48 Bend 5 4 12 113.75638 -0.00001
49 Bend 6 4 12 111.28700 -0.00001
50 Bend 6 7 8 103.38894 0.00000
51 Bend 6 7 19 113.26933 -0.00001
52 Bend 6 7 20 110.87790 0.00001
53 Bend 7 6 17 113.26971 -0.00001
54 Bend 7 6 18 110.87777 0.00001
55 Bend 7 8 9 114.23945 0.00000
56 Bend 7 8 10 111.28759 -0.00001
57 Bend 8 7 19 112.08653 0.00000
58 Bend 8 7 20 110.12695 -0.00001
59 Bend 8 10 11 107.95327 0.00001
60 Bend 8 10 12 102.97895 -0.00001
61 Bend 8 10 16 118.63336 -0.00001
62 Bend 9 8 10 113.75776 -0.00001
63 Bend 10 12 13 110.80086 -0.00001
64 Bend 10 12 14 106.27806 0.00001
65 Bend 10 16 15 106.30579 -0.00002
66 Bend 10 16 25 108.85082 0.00000
67 Bend 10 16 26 112.84613 0.00001
68 Bend 11 10 12 110.80047 -0.00001
69 Bend 11 10 16 109.90973 0.00000
70 Bend 12 10 16 106.27757 0.00001
71 Bend 12 14 15 106.30651 -0.00002
72 Bend 12 14 21 108.85172 0.00000
73 Bend 12 14 22 112.84633 0.00001
74 Bend 13 12 14 109.90749 0.00000
75 Bend 14 15 16 104.78952 0.00000
76 Bend 14 15 23 112.23334 -0.00001
77 Bend 14 15 24 110.49450 0.00000
78 Bend 15 14 21 109.46424 0.00001
79 Bend 15 14 22 112.77479 0.00001
80 Bend 15 16 25 109.46241 0.00001
81 Bend 15 16 26 112.77800 0.00001
82 Bend 16 15 23 112.23279 -0.00001
83 Bend 16 15 24 110.49618 0.00000
84 Bend 17 6 18 107.12377 0.00001
85 Bend 19 7 20 107.12318 0.00001
86 Bend 21 14 22 106.54350 -0.00000
87 Bend 23 15 24 106.66477 0.00000
88 Bend 25 16 26 106.54376 -0.00000
89 Torsion 1 2 4 5 58.15568 0.00001
90 Torsion 1 2 4 6 -66.32066 -0.00001
91 Torsion 1 2 4 12 179.63168 -0.00000
92 Torsion 1 2 8 7 66.32280 0.00001
93 Torsion 1 2 8 9 -58.15303 -0.00001
94 Torsion 1 2 8 10 -179.62933 -0.00000
95 Torsion 2 4 6 7 -34.16661 0.00001
96 Torsion 2 4 6 17 -156.50106 0.00002
97 Torsion 2 4 6 18 84.34688 0.00002
98 Torsion 2 4 12 10 36.74473 -0.00000
99 Torsion 2 4 12 13 -80.49921 0.00001
100 Torsion 2 4 12 14 153.71652 0.00001
101 Torsion 2 8 7 6 34.16065 -0.00001
102 Torsion 2 8 7 19 156.49370 -0.00002
103 Torsion 2 8 7 20 -84.35470 -0.00002
104 Torsion 2 8 10 11 80.48974 -0.00001
105 Torsion 2 8 10 12 -36.75276 -0.00000
106 Torsion 2 8 10 16 -153.72474 -0.00001
107 Torsion 3 2 4 5 -62.84748 0.00001
108 Torsion 3 2 4 6 172.67618 -0.00000
109 Torsion 3 2 4 12 58.62852 0.00001
110 Torsion 3 2 8 7 -172.67276 0.00000
111 Torsion 3 2 8 9 62.85142 -0.00001
112 Torsion 3 2 8 10 -58.62489 -0.00001
113 Torsion 4 2 8 7 -54.15324 0.00002
114 Torsion 4 2 8 9 -178.62906 0.00000
115 Torsion 4 2 8 10 59.89463 0.00001
116 Torsion 4 6 7 8 0.00365 0.00000
117 Torsion 4 6 7 19 -121.53648 0.00000
118 Torsion 4 6 7 20 117.99647 -0.00001
119 Torsion 4 12 10 8 0.00498 0.00000
120 Torsion 4 12 10 11 -115.20460 -0.00000
121 Torsion 4 12 10 16 125.42750 -0.00001
122 Torsion 4 12 14 15 -96.18428 0.00001
123 Torsion 4 12 14 21 145.99227 0.00001
124 Torsion 4 12 14 22 27.93536 0.00001
125 Torsion 5 4 2 8 178.63196 -0.00000
126 Torsion 5 4 6 7 -159.39962 -0.00001
127 Torsion 5 4 6 17 78.26593 0.00001
128 Torsion 5 4 6 18 -40.88613 0.00000
129 Torsion 5 4 12 10 159.40575 0.00000
130 Torsion 5 4 12 13 42.16180 0.00002
131 Torsion 5 4 12 14 -83.62247 0.00001
132 Torsion 6 4 2 8 54.15563 -0.00002
133 Torsion 6 4 12 10 -69.83277 -0.00001
134 Torsion 6 4 12 13 172.92329 0.00000
135 Torsion 6 4 12 14 47.13902 -0.00000
136 Torsion 6 7 8 9 159.39386 0.00001
137 Torsion 6 7 8 10 -70.09416 -0.00001
138 Torsion 7 6 4 12 70.09001 0.00001
139 Torsion 7 8 10 11 -172.93256 -0.00001
140 Torsion 7 8 10 12 69.82494 0.00001
141 Torsion 7 8 10 16 -47.14703 -0.00000
142 Torsion 8 2 4 12 -59.89203 -0.00001
143 Torsion 8 7 6 17 121.54661 -0.00000
144 Torsion 8 7 6 18 -117.98542 0.00001
145 Torsion 8 10 12 13 115.21778 0.00000
146 Torsion 8 10 12 14 -125.41651 0.00001
147 Torsion 8 10 16 15 96.17526 -0.00001
148 Torsion 8 10 16 25 -146.00428 -0.00001
149 Torsion 8 10 16 26 -27.94777 -0.00001
150 Torsion 9 8 7 19 -78.27309 -0.00001
151 Torsion 9 8 7 20 40.87852 -0.00001
152 Torsion 9 8 10 11 -42.17070 -0.00002
153 Torsion 9 8 10 12 -159.41320 -0.00000
154 Torsion 9 8 10 16 83.61483 -0.00001
155 Torsion 10 8 7 19 52.23889 -0.00002
156 Torsion 10 8 7 20 171.39050 -0.00002
157 Torsion 10 12 14 15 19.02863 0.00000
158 Torsion 10 12 14 21 -98.79482 0.00000
159 Torsion 10 12 14 22 143.14827 0.00000
160 Torsion 10 16 15 14 30.86648 0.00000
161 Torsion 10 16 15 23 152.91893 -0.00001
162 Torsion 10 16 15 24 -88.16422 -0.00001
163 Torsion 11 10 12 13 0.00820 0.00000
164 Torsion 11 10 12 14 119.37391 0.00000
165 Torsion 11 10 16 15 -138.98662 0.00000
166 Torsion 11 10 16 25 -21.16617 0.00000
167 Torsion 11 10 16 26 96.89034 0.00000
168 Torsion 12 4 6 17 -52.24445 0.00002
169 Torsion 12 4 6 18 -171.39650 0.00002
170 Torsion 12 10 16 15 -19.03836 -0.00000
171 Torsion 12 10 16 25 98.78210 -0.00000
172 Torsion 12 10 16 26 -143.16139 -0.00000
173 Torsion 12 14 15 16 -30.86262 -0.00000
174 Torsion 12 14 15 23 -152.91471 0.00001
175 Torsion 12 14 15 24 88.16922 0.00001
176 Torsion 13 12 10 16 -119.35970 -0.00000
177 Torsion 13 12 14 15 138.97643 -0.00000
178 Torsion 13 12 14 21 21.15298 -0.00000
179 Torsion 13 12 14 22 -96.90394 -0.00000
180 Torsion 14 12 10 16 0.00601 0.00000
181 Torsion 14 15 16 25 -86.54788 0.00001
182 Torsion 14 15 16 26 155.03177 0.00000
183 Torsion 16 15 14 21 86.55413 -0.00001
184 Torsion 16 15 14 22 -155.02663 -0.00000
185 Torsion 17 6 7 19 0.00648 0.00000
186 Torsion 17 6 7 20 -120.46056 -0.00001
187 Torsion 18 6 7 19 120.47445 0.00001
188 Torsion 18 6 7 20 0.00741 0.00000
189 Torsion 21 14 15 23 -35.49796 0.00000
190 Torsion 21 14 15 24 -154.41403 0.00000
191 Torsion 22 14 15 23 82.92128 0.00001
192 Torsion 22 14 15 24 -35.99479 0.00001
193 Torsion 23 15 16 25 35.50457 -0.00000
194 Torsion 23 15 16 26 -82.91578 -0.00001
195 Torsion 24 15 16 25 154.42142 -0.00000
196 Torsion 24 15 16 26 36.00107 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25989E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.97D-06 8.26D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 19413.1
Time prior to 1st pass: 19413.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137275559 -1.62D+03 9.52D-06 2.76D-06 19579.8
d= 0,ls=0.0,diis 2 -849.8137279713 -4.15D-07 1.37D-06 3.54D-08 19746.4
Total DFT energy = -849.813727971324
One electron energy = -2686.760985269792
Coulomb energy = 1156.539577409766
Exchange-Corr. energy = -87.709208968451
Nuclear repulsion energy = 768.116888857153
Numeric. integr. density = 91.999909838788
Total iterative time = 333.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017088D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028079D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454928 2 C s
51 -0.051648 2 C s 47 0.048973 2 C s
43 0.029126 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023320D+01
MO Center= -3.5D-01, 2.9D-01, -9.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.427189 8 C s 77 -0.369669 4 C s
175 0.343636 8 C s 78 -0.297358 4 C s
222 0.047639 10 C s 261 -0.043797 12 C s
154 0.040402 7 C s 125 -0.039203 6 C s
179 0.038243 8 C s 183 -0.037318 8 C s
Vector 4 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.4D-01, 4.5D-02, -3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.427163 4 C s 174 0.369639 8 C s
78 0.343675 4 C s 175 0.297403 8 C s
82 0.035793 4 C s 51 -0.030946 2 C s
179 0.030617 8 C s 261 0.029991 12 C s
Vector 5 Occ=2.000000D+00 E=-1.022987D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399122 10 C s 252 0.399731 12 C s
214 0.321089 10 C s 253 0.321579 12 C s
218 0.026502 10 C s 257 0.026548 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022966D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399767 10 C s 252 -0.399158 12 C s
214 0.321633 10 C s 253 -0.321143 12 C s
86 -0.053580 4 C s 183 0.053583 8 C s
218 0.027407 10 C s 257 -0.027367 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022009D+01
MO Center= 2.2D+00, -2.4D-01, 4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.402511 16 C s 291 0.390541 14 C s
350 0.324069 16 C s 292 0.314436 14 C s
320 0.069486 15 C s 321 0.055970 15 C s
358 0.037649 16 C s 300 0.036385 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022008D+01
MO Center= 2.2D+00, -2.9D-01, 3.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.405510 14 C s 349 -0.393633 16 C s
292 0.326365 14 C s 350 -0.316802 16 C s
300 0.042670 14 C s 358 -0.041557 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021865D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560894 15 C s 321 0.451492 15 C s
329 0.057540 15 C s 291 -0.049192 14 C s
349 -0.049182 16 C s 292 -0.039589 14 C s
350 -0.039582 16 C s 51 -0.029275 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021763D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.400641 7 C s 116 0.398617 6 C s
146 0.322409 7 C s 117 0.320780 6 C s
125 0.046460 6 C s 154 0.046569 7 C s
86 -0.026926 4 C s 183 -0.026820 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021741D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.400675 6 C s 145 -0.398651 7 C s
117 0.322424 6 C s 146 -0.320795 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518488D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028701 1 Cl s 51 -0.025312 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254847D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230385 1 Cl px 10 0.330362 1 Cl px
13 0.054225 1 Cl px 8 0.032711 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245878D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925611 1 Cl py 9 0.811565 1 Cl pz
11 0.248464 1 Cl py 12 0.217851 1 Cl pz
14 0.039946 1 Cl py 15 0.035024 1 Cl pz
7 -0.034643 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245805D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926134 1 Cl pz 8 -0.811644 1 Cl py
12 0.248603 1 Cl pz 11 -0.217871 1 Cl py
15 0.039967 1 Cl pz 14 -0.035026 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333792D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.233993 2 C s 5 0.196507 1 Cl s
82 0.182426 4 C s 179 0.182424 8 C s
218 0.147046 10 C s 257 0.147043 12 C s
121 0.113975 6 C s 150 0.113974 7 C s
4 -0.109931 1 Cl s 22 0.083579 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624508D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429048 1 Cl s 4 -0.238941 1 Cl s
43 0.161324 2 C s 325 -0.160124 15 C s
6 0.157630 1 Cl s 296 -0.155987 14 C s
354 -0.155989 16 C s 22 0.141415 1 Cl s
218 -0.132941 10 C s 257 -0.132939 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208132D-01
MO Center= -3.5D-01, -3.0D-02, 1.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436753 1 Cl s 4 -0.241184 1 Cl s
325 0.169208 15 C s 6 0.159239 1 Cl s
296 0.148003 14 C s 354 0.148015 16 C s
121 -0.142304 6 C s 150 -0.142301 7 C s
3 -0.131412 1 Cl s 22 0.115323 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739755D-01
MO Center= 5.7D-01, 2.8D-02, -8.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200786 4 C s 179 -0.200801 8 C s
218 -0.173369 10 C s 257 0.173347 12 C s
296 0.162637 14 C s 354 -0.162611 16 C s
121 0.113742 6 C s 150 -0.113699 7 C s
86 0.101164 4 C s 183 -0.101166 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621821D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.230997 6 C s 150 0.231025 7 C s
325 0.165205 15 C s 218 -0.152295 10 C s
257 -0.152332 12 C s 43 -0.111552 2 C s
117 -0.085678 6 C s 146 -0.085688 7 C s
5 0.083004 1 Cl s 296 0.070304 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073477D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246576 14 C s 354 -0.246582 16 C s
82 -0.150151 4 C s 179 0.150157 8 C s
86 -0.139490 4 C s 183 0.139496 8 C s
121 -0.138517 6 C s 150 0.138503 7 C s
292 -0.089350 14 C s 350 0.089352 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915068D-01
MO Center= 3.3D-01, 4.0D-02, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270712 2 C s 5 0.255667 1 Cl s
51 0.247573 2 C s 325 -0.230937 15 C s
218 0.165704 10 C s 257 0.165708 12 C s
226 -0.143796 10 C s 265 -0.143800 12 C s
4 -0.140570 1 Cl s 6 0.111737 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118781D-01
MO Center= 8.1D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225439 6 C s 150 -0.225432 7 C s
218 0.158913 10 C s 257 -0.158919 12 C s
296 0.100431 14 C s 354 -0.100387 16 C s
125 0.086279 6 C s 154 -0.086272 7 C s
117 -0.078548 6 C s 146 0.078545 7 C s
Vector 24 Occ=2.000000D+00 E=-5.926077D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238396 15 C s 296 -0.195338 14 C s
354 -0.195361 16 C s 43 -0.174323 2 C s
5 0.142350 1 Cl s 51 0.110828 2 C s
449 0.097117 24 H s 6 0.087090 1 Cl s
16 -0.086239 1 Cl px 4 -0.080857 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.749034D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216796 2 C s 82 -0.188704 4 C s
179 -0.188715 8 C s 5 -0.114281 1 Cl s
68 0.102252 3 H s 86 -0.098925 4 C s
183 -0.098932 8 C s 333 -0.098645 15 C s
124 0.085915 6 C pz 67 0.083815 3 H s
Vector 26 Occ=2.000000D+00 E=-5.376028D-01
MO Center= 2.8D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121462 8 C py 107 -0.115902 5 H s
204 -0.115886 9 H s 85 0.113027 4 C pz
220 -0.100030 10 C py 260 0.100409 12 C pz
153 -0.092478 7 C pz 123 0.091698 6 C py
46 0.086354 2 C pz 68 -0.086460 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334663D-01
MO Center= 5.0D-01, 4.4D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182746 10 C s 257 -0.182762 12 C s
86 0.142867 4 C s 183 -0.142849 8 C s
222 0.138640 10 C s 261 -0.138675 12 C s
82 0.113972 4 C s 179 -0.113987 8 C s
121 -0.105850 6 C s 150 0.105837 7 C s
Vector 28 Occ=2.000000D+00 E=-5.172907D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137437 2 C s 326 -0.099677 15 C px
68 0.094814 3 H s 122 0.093295 6 C px
151 0.093057 7 C px 226 -0.084077 10 C s
265 -0.084099 12 C s 439 -0.082460 23 H s
333 0.079767 15 C s 355 -0.076791 16 C px
Vector 29 Occ=2.000000D+00 E=-4.927314D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130407 1 Cl px 22 0.120142 1 Cl s
52 0.116916 2 C px 129 0.113342 6 C s
158 0.113294 7 C s 298 0.103606 14 C py
6 -0.098759 1 Cl s 357 -0.097496 16 C pz
44 -0.091710 2 C px 5 -0.086595 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.567858D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134744 24 H s 51 -0.130955 2 C s
16 0.128637 1 Cl px 326 -0.104417 15 C px
22 0.099813 1 Cl s 328 0.098730 15 C pz
355 -0.092630 16 C px 448 0.091655 24 H s
327 -0.090449 15 C py 297 -0.088230 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476711D-01
MO Center= 1.0D+00, -6.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.116998 10 C s 261 -0.116993 12 C s
419 0.109852 21 H s 459 -0.109828 25 H s
355 -0.099218 16 C px 86 0.098689 4 C s
183 -0.098692 8 C s 297 0.099052 14 C px
180 0.093174 8 C px 83 -0.092627 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345274D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.211880 1 Cl px 51 -0.153658 2 C s
151 0.147477 7 C px 122 0.146454 6 C px
44 -0.137737 2 C px 7 -0.135383 1 Cl px
22 0.135372 1 Cl s 6 -0.111406 1 Cl s
155 0.109267 7 C px 389 -0.108772 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949684D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183453 1 Cl px 326 0.164217 15 C px
52 0.145134 2 C px 439 0.141776 23 H s
22 0.139734 1 Cl s 330 0.128917 15 C px
7 -0.117256 1 Cl px 322 0.112699 15 C px
44 -0.108324 2 C px 438 0.102685 23 H s
Vector 34 Occ=2.000000D+00 E=-3.880245D-01
MO Center= 5.1D-01, -9.4D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.132559 10 C s 261 -0.132640 12 C s
182 0.123825 8 C pz 125 -0.121682 6 C s
154 0.121524 7 C s 86 0.120712 4 C s
183 -0.120907 8 C s 84 0.116024 4 C py
357 -0.106414 16 C pz 298 -0.097760 14 C py
Vector 35 Occ=2.000000D+00 E=-3.872079D-01
MO Center= -7.4D-01, -4.7D-02, 2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174926 7 C pz 123 0.173679 6 C py
16 -0.151768 1 Cl px 127 0.136161 6 C py
157 -0.135899 7 C pz 50 -0.127884 2 C pz
46 -0.121131 2 C pz 149 -0.115536 7 C pz
49 0.114344 2 C py 119 0.114713 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784903D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280092 4 C s 183 -0.280125 8 C s
185 0.199699 8 C py 89 0.184991 4 C pz
181 0.159776 8 C py 85 0.146016 4 C pz
222 0.133190 10 C s 261 -0.133203 12 C s
304 -0.133746 14 C s 362 0.133755 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683680D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156047 16 C px 297 0.154513 14 C px
86 0.123858 4 C s 183 -0.123818 8 C s
222 0.115039 10 C s 261 -0.115117 12 C s
122 0.105127 6 C px 151 -0.105199 7 C px
125 -0.104490 6 C s 154 0.104525 7 C s
Vector 38 Occ=2.000000D+00 E=-3.601831D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199317 7 C py 124 0.187448 6 C pz
16 0.131034 1 Cl px 148 -0.128420 7 C py
120 0.120392 6 C pz 156 -0.119012 7 C py
128 0.109637 6 C pz 123 0.098466 6 C py
85 -0.096889 4 C pz 181 0.093274 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535509D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186624 16 C py 327 -0.177099 15 C py
299 0.173405 14 C pz 328 -0.155261 15 C pz
360 0.128242 16 C py 352 0.122354 16 C py
86 -0.119318 4 C s 183 0.119316 8 C s
303 0.115793 14 C pz 298 0.114811 14 C py
Vector 40 Occ=2.000000D+00 E=-3.434053D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147495 10 C pz 259 -0.141350 12 C py
299 -0.130989 14 C pz 328 0.123131 15 C pz
356 0.115296 16 C py 357 -0.112662 16 C pz
225 0.111341 10 C pz 263 -0.105927 12 C py
327 -0.106176 15 C py 16 -0.096274 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.401919D-01
MO Center= -3.9D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174589 1 Cl py 18 0.152987 1 Cl pz
86 0.135330 4 C s 183 -0.135368 8 C s
379 -0.135869 17 H s 399 0.135816 19 H s
20 0.107395 1 Cl py 122 -0.107146 6 C px
151 0.106965 7 C px 8 -0.106184 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289624D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154598 24 H s 51 0.152700 2 C s
419 -0.130711 21 H s 459 -0.130688 25 H s
326 0.122938 15 C px 16 -0.109972 1 Cl px
297 -0.110073 14 C px 355 -0.108206 16 C px
439 0.107424 23 H s 18 0.102198 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197154D-01
MO Center= 6.3D-01, -3.1D-02, 6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141120 10 C py 260 -0.128720 12 C pz
259 -0.127787 12 C py 224 0.112673 10 C py
107 -0.111011 5 H s 204 -0.111011 9 H s
221 0.107034 10 C pz 180 0.105082 8 C px
264 -0.104241 12 C pz 83 0.101701 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055127D-01
MO Center= 3.7D-02, 6.1D-02, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137322 11 H s 282 -0.137325 13 H s
17 0.115471 1 Cl py 182 0.108538 8 C pz
18 0.101677 1 Cl pz 84 0.101872 4 C py
389 0.099789 18 H s 409 -0.099829 20 H s
122 -0.093690 6 C px 151 0.093485 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011583D-01
MO Center= -2.2D+00, 5.5D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381417 1 Cl pz 17 -0.333955 1 Cl py
22 0.311832 1 Cl s 47 0.277360 2 C s
52 0.272712 2 C px 21 0.265490 1 Cl pz
9 -0.232529 1 Cl pz 20 -0.232537 1 Cl py
8 0.203516 1 Cl py 15 0.173636 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900620D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325707 1 Cl py 18 0.285630 1 Cl pz
20 0.227362 1 Cl py 21 0.199386 1 Cl pz
8 -0.195776 1 Cl py 9 -0.171687 1 Cl pz
14 0.145783 1 Cl py 83 -0.132974 4 C px
180 0.129880 8 C px 15 0.127845 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.265569D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787249 15 C s 129 1.720955 6 C s
158 1.721200 7 C s 245 -1.163632 11 H s
284 -1.163745 13 H s 304 1.003714 14 C s
362 1.003845 16 C s 70 -0.912897 3 H s
109 -0.827093 5 H s 206 -0.827043 9 H s
Vector 48 Occ=0.000000D+00 E= 9.762180D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.216845 6 C s 158 3.216818 7 C s
333 2.984015 15 C s 226 -2.342224 10 C s
265 -2.341962 12 C s 70 1.508901 3 H s
441 -1.404393 23 H s 51 -1.325534 2 C s
381 -1.266229 17 H s 401 -1.266056 19 H s
Vector 49 Occ=0.000000D+00 E= 1.349550D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273527 23 H s 109 -1.474878 5 H s
206 -1.474542 9 H s 391 -1.479911 18 H s
411 -1.479825 20 H s 334 -1.461098 15 C px
70 -1.354905 3 H s 421 1.283146 21 H s
461 1.283046 25 H s 22 1.218827 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.481636D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.511525 14 C s 362 -2.511315 16 C s
189 -2.364748 8 C py 109 -2.300525 5 H s
206 2.300816 9 H s 93 -2.228302 4 C pz
431 -1.933564 22 H s 471 1.933599 26 H s
227 -1.702621 10 C px 266 1.638230 12 C px
Vector 51 Occ=0.000000D+00 E= 2.566293D-02
MO Center= -1.7D+00, -5.1D-02, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.358624 1 Cl s 51 -3.729004 2 C s
52 2.792855 2 C px 333 -2.284409 15 C s
391 -1.762925 18 H s 411 -1.762768 20 H s
23 1.606282 1 Cl px 90 -1.453903 4 C s
187 -1.453713 8 C s 421 -1.192590 21 H s
Vector 52 Occ=0.000000D+00 E= 3.226753D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.725361 3 H s 109 -2.246637 5 H s
206 -2.243918 9 H s 54 2.208376 2 C pz
451 2.047142 24 H s 189 2.004362 8 C py
53 -1.981555 2 C py 93 -1.934220 4 C pz
51 1.833010 2 C s 22 -1.819750 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300695D-02
MO Center= 7.2D-01, 9.7D-02, -8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.221135 11 H s 284 -3.221295 13 H s
268 -2.568758 12 C pz 228 -2.431463 10 C py
391 1.944014 18 H s 411 -1.944506 20 H s
109 -1.909483 5 H s 206 1.912628 9 H s
92 -1.873269 4 C py 431 1.765517 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776011D-02
MO Center= 9.3D-01, -2.8D-02, 7.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.911020 1 Cl s 52 5.311996 2 C px
441 -4.255463 23 H s 334 3.987792 15 C px
333 -3.038737 15 C s 70 -2.847697 3 H s
268 2.590107 12 C pz 245 2.573850 11 H s
284 2.574138 13 H s 109 -2.518614 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877506D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309324 5 H s 206 -3.309298 9 H s
421 -2.844653 21 H s 461 2.843824 25 H s
189 2.673704 8 C py 304 2.674747 14 C s
362 -2.674119 16 C s 391 2.571181 18 H s
411 -2.571588 20 H s 93 2.547883 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.236847D-02
MO Center= -7.5D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.316632 1 Cl s 52 3.652404 2 C px
441 2.004332 23 H s 391 1.861676 18 H s
411 1.860811 20 H s 23 1.503600 1 Cl px
431 -1.447769 22 H s 471 -1.448187 26 H s
245 -1.193281 11 H s 284 -1.193816 13 H s
Vector 57 Occ=0.000000D+00 E= 6.438663D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.521910 23 H s 70 4.380488 3 H s
421 4.335937 21 H s 461 4.338256 25 H s
245 -4.199655 11 H s 284 -4.197807 13 H s
334 3.464716 15 C px 51 -3.436607 2 C s
305 -2.894116 14 C px 363 -2.883533 16 C px
Vector 58 Occ=0.000000D+00 E= 6.661143D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.488809 18 H s 411 -5.488434 20 H s
159 -3.609035 7 C px 130 3.569830 6 C px
431 -3.531673 22 H s 471 3.532008 26 H s
421 3.280544 21 H s 461 -3.278940 25 H s
109 -3.168633 5 H s 206 3.166085 9 H s
Vector 59 Occ=0.000000D+00 E= 6.990361D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.542810 24 H s 333 -4.728439 15 C s
70 -4.450016 3 H s 52 4.360983 2 C px
431 -4.273680 22 H s 471 -4.272955 26 H s
109 3.944010 5 H s 206 3.946822 9 H s
22 3.845282 1 Cl s 334 3.658611 15 C px
Vector 60 Occ=0.000000D+00 E= 7.147846D-02
MO Center= 8.3D-01, -2.0D-02, 5.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.479796 11 H s 284 -7.480565 13 H s
268 -6.831959 12 C pz 228 -6.555897 10 C py
381 -6.100077 17 H s 401 6.100461 19 H s
189 5.246270 8 C py 93 5.161520 4 C pz
109 4.453725 5 H s 206 -4.453249 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151454D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.456939 2 C s 451 -6.376820 24 H s
129 -6.067750 6 C s 158 -6.067384 7 C s
333 5.433929 15 C s 441 4.444668 23 H s
334 -4.111493 15 C px 381 3.896954 17 H s
401 3.894922 19 H s 226 -3.225434 10 C s
Vector 62 Occ=0.000000D+00 E= 9.052883D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.914466 2 C s 226 -10.785397 10 C s
265 -10.785700 12 C s 333 8.727018 15 C s
451 -3.976157 24 H s 91 3.497915 4 C px
188 3.428557 8 C px 441 3.210479 23 H s
227 2.543265 10 C px 334 -2.533387 15 C px
Vector 63 Occ=0.000000D+00 E= 9.300567D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.006079 17 H s 401 -5.005980 19 H s
431 -3.184581 22 H s 471 3.184554 26 H s
130 -2.989699 6 C px 159 2.951441 7 C px
391 -2.513969 18 H s 411 2.514375 20 H s
188 -2.462071 8 C px 91 2.418001 4 C px
Vector 64 Occ=0.000000D+00 E= 9.483436D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.587171 2 C s 129 -7.475561 6 C s
158 -7.477016 7 C s 70 5.211145 3 H s
54 5.132491 2 C pz 22 -4.864699 1 Cl s
53 -4.592657 2 C py 226 -3.403662 10 C s
265 -3.402979 12 C s 90 3.319615 4 C s
Vector 65 Occ=0.000000D+00 E= 1.040930D-01
MO Center= 3.2D-01, -5.0D-01, 5.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.994792 18 H s 411 -8.994964 20 H s
381 -8.447839 17 H s 401 8.466201 19 H s
159 -8.114453 7 C px 130 8.055286 6 C px
431 7.419630 22 H s 471 -7.409495 26 H s
421 -6.764069 21 H s 461 6.761257 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046257D-01
MO Center= 1.1D-01, -8.3D-01, 9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.358847 10 C s 265 -15.360876 12 C s
51 15.009090 2 C s 333 13.799132 15 C s
91 6.030915 4 C px 188 5.901429 8 C px
451 5.557952 24 H s 381 -5.416742 17 H s
401 -5.387034 19 H s 129 5.034780 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088564D-01
MO Center= -9.5D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.158128 15 C s 22 -9.499797 1 Cl s
51 8.596123 2 C s 52 -6.535504 2 C px
441 5.457922 23 H s 381 4.903549 17 H s
401 4.905759 19 H s 334 -4.513269 15 C px
129 -4.368426 6 C s 158 -4.365866 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163169D-01
MO Center= 1.3D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.678966 4 C py 190 6.176123 8 C pz
304 6.089737 14 C s 362 -6.094082 16 C s
228 5.698500 10 C py 268 5.658904 12 C pz
109 5.366281 5 H s 206 -5.360456 9 H s
245 -5.278061 11 H s 284 5.268090 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167581D-01
MO Center= 8.7D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.496909 15 C s 51 -5.095913 2 C s
226 -4.448443 10 C s 265 -4.441247 12 C s
90 -4.355767 4 C s 187 -4.367415 8 C s
245 4.137625 11 H s 284 4.153732 13 H s
266 -3.599499 12 C px 93 -3.577262 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183419D-01
MO Center= -1.7D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.697408 2 C s 226 -7.382069 10 C s
265 -7.380723 12 C s 333 6.031493 15 C s
441 -4.859744 23 H s 391 4.790456 18 H s
411 4.792112 20 H s 22 -4.670624 1 Cl s
109 4.170485 5 H s 206 4.167369 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254928D-01
MO Center= 1.3D+00, -1.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.304927 15 C py 227 -3.832915 10 C px
336 3.774283 15 C pz 266 3.700587 12 C px
307 3.687675 14 C pz 364 3.632146 16 C py
91 3.252338 4 C px 188 -3.154209 8 C px
189 -2.717324 8 C py 268 2.668986 12 C pz
Vector 72 Occ=0.000000D+00 E= 1.257521D-01
MO Center= -2.1D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.146037 4 C pz 189 7.078334 8 C py
304 -6.837959 14 C s 362 6.835702 16 C s
267 -6.690987 12 C py 229 -6.090205 10 C pz
90 -4.759501 4 C s 187 4.758579 8 C s
381 4.615514 17 H s 401 -4.617413 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266806D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.662902 24 H s 22 7.062885 1 Cl s
52 6.901002 2 C px 226 -4.966135 10 C s
265 -4.964130 12 C s 334 4.913051 15 C px
70 4.594030 3 H s 129 4.103312 6 C s
158 4.098776 7 C s 441 -4.069705 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297234D-01
MO Center= 1.1D+00, 4.9D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.672985 2 C s 129 -10.030266 6 C s
158 -10.031273 7 C s 93 6.575909 4 C pz
189 -6.172497 8 C py 268 -5.524386 12 C pz
228 5.365538 10 C py 245 -4.533502 11 H s
284 -4.529336 13 H s 381 -4.057955 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321219D-01
MO Center= -1.3D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.204044 10 C pz 245 6.961050 11 H s
284 -6.961648 13 H s 267 6.734393 12 C py
268 -4.070721 12 C pz 228 -3.159737 10 C py
381 3.114290 17 H s 401 -3.116533 19 H s
307 -3.064430 14 C pz 364 -2.939060 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389689D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.589844 17 H s 401 -4.587569 19 H s
333 4.370727 15 C s 129 -3.809813 6 C s
158 -3.807246 7 C s 70 3.238559 3 H s
190 3.216678 8 C pz 92 -3.167488 4 C py
161 2.913090 7 C pz 188 -2.853278 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413546D-01
MO Center= 8.4D-01, -3.6D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.635244 6 C s 158 8.632291 7 C s
51 -7.710918 2 C s 22 7.060736 1 Cl s
52 6.409057 2 C px 451 -5.831878 24 H s
333 -5.641640 15 C s 266 5.175420 12 C px
227 5.080004 10 C px 70 -3.899645 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427783D-01
MO Center= -4.6D-01, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.304958 8 C py 93 6.142515 4 C pz
109 5.089755 5 H s 206 -5.081715 9 H s
90 -3.809111 4 C s 187 3.791075 8 C s
53 -3.711976 2 C py 188 -3.722539 8 C px
91 3.385332 4 C px 54 -3.264744 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438401D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.816317 15 C s 226 -6.328199 10 C s
265 -6.323891 12 C s 334 -5.607722 15 C px
90 -5.163452 4 C s 187 -5.171641 8 C s
451 -5.005781 24 H s 441 4.952221 23 H s
129 4.075199 6 C s 158 4.072864 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492523D-01
MO Center= 9.4D-01, 3.9D-02, -3.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.047547 8 C py 93 7.007744 4 C pz
229 6.298770 10 C pz 267 5.853024 12 C py
109 5.056857 5 H s 206 -5.057877 9 H s
306 4.705752 14 C py 365 4.664989 16 C pz
159 -4.429804 7 C px 130 4.381248 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527158D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.428646 15 C px 51 8.279408 2 C s
441 8.172132 23 H s 70 7.198572 3 H s
22 -6.860322 1 Cl s 54 5.728124 2 C pz
52 -5.589899 2 C px 53 -5.231201 2 C py
268 -4.038380 12 C pz 228 3.970689 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569573D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.543856 1 Cl s 52 9.580626 2 C px
333 -6.458196 15 C s 70 -6.012109 3 H s
268 5.649212 12 C pz 228 -5.404967 10 C py
92 -5.326384 4 C py 129 -5.348649 6 C s
158 -5.345907 7 C s 245 5.170774 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622542D-01
MO Center= 1.3D+00, -4.0D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.977194 14 C s 362 -12.973025 16 C s
90 8.214519 4 C s 187 -8.214424 8 C s
226 -7.201319 10 C s 265 7.206154 12 C s
129 6.889531 6 C s 158 -6.895857 7 C s
267 5.944028 12 C py 229 5.821350 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633903D-01
MO Center= -1.4D+00, -7.8D-02, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.816914 2 C s 54 7.406961 2 C pz
53 -6.360308 2 C py 70 5.506495 3 H s
226 -5.109804 10 C s 265 -5.106528 12 C s
381 -4.419761 17 H s 401 -4.420595 19 H s
129 -4.330595 6 C s 158 -4.334289 7 C s
Vector 85 Occ=0.000000D+00 E= 1.692963D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.760951 15 C s 451 -8.857906 24 H s
22 -8.735613 1 Cl s 51 8.640462 2 C s
70 8.464552 3 H s 52 -7.561727 2 C px
431 6.776095 22 H s 471 6.768696 26 H s
54 6.168942 2 C pz 53 -5.688879 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695502D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.347805 21 H s 461 -8.344127 25 H s
268 -7.554933 12 C pz 228 -7.315260 10 C py
381 -7.287037 17 H s 401 7.270300 19 H s
245 6.785709 11 H s 284 -6.801572 13 H s
391 6.615683 18 H s 411 -6.606529 20 H s
Vector 87 Occ=0.000000D+00 E= 1.750118D-01
MO Center= -3.6D-01, -5.5D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.150409 6 C s 158 -7.149863 7 C s
304 6.570046 14 C s 362 -6.568840 16 C s
90 6.059682 4 C s 187 -6.063378 8 C s
189 5.851384 8 C py 381 -5.430445 17 H s
401 5.430599 19 H s 391 -5.387008 18 H s
Vector 88 Occ=0.000000D+00 E= 1.794286D-01
MO Center= 4.5D-02, 6.2D-02, -6.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.130286 10 C py 268 10.105965 12 C pz
245 -7.472085 11 H s 284 7.474305 13 H s
93 -5.865219 4 C pz 189 -5.893232 8 C py
307 -5.707969 14 C pz 364 -5.365455 16 C py
391 5.175944 18 H s 411 -5.175357 20 H s
Vector 89 Occ=0.000000D+00 E= 1.818668D-01
MO Center= 1.2D+00, 1.2D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.386471 16 C px 305 9.206857 14 C px
334 -8.350490 15 C px 333 -7.359041 15 C s
421 -6.146153 21 H s 461 -6.148288 25 H s
51 5.550528 2 C s 90 5.021383 4 C s
187 5.021752 8 C s 441 4.380918 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852830D-01
MO Center= 8.6D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.326895 24 H s 381 -9.278722 17 H s
401 -9.276783 19 H s 129 8.558249 6 C s
158 8.559480 7 C s 51 -7.029238 2 C s
131 -5.373039 6 C py 161 5.236369 7 C pz
22 5.066041 1 Cl s 190 -5.062034 8 C pz
Vector 91 Occ=0.000000D+00 E= 1.897855D-01
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.981448 2 C s 226 -11.142635 10 C s
265 -11.145178 12 C s 90 10.260780 4 C s
187 10.259344 8 C s 227 8.153275 10 C px
91 7.956182 4 C px 266 7.956063 12 C px
188 7.861973 8 C px 129 -7.066130 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938617D-01
MO Center= 1.9D-01, -9.2D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.874519 14 C s 362 -13.877145 16 C s
92 11.939620 4 C py 190 11.958106 8 C pz
53 9.002769 2 C py 90 8.405453 4 C s
187 -8.403411 8 C s 54 7.892179 2 C pz
381 7.871165 17 H s 401 -7.874782 19 H s
Vector 93 Occ=0.000000D+00 E= 1.990504D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.429952 14 C s 362 -16.434261 16 C s
268 13.250747 12 C pz 228 12.767667 10 C py
90 10.633158 4 C s 187 -10.628218 8 C s
245 -8.218049 11 H s 284 8.216819 13 H s
129 7.973629 6 C s 158 -7.970951 7 C s
Vector 94 Occ=0.000000D+00 E= 2.012233D-01
MO Center= 1.2D+00, -7.3D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.766094 15 C s 451 -15.993298 24 H s
51 13.819546 2 C s 334 -12.665487 15 C px
129 -12.486448 6 C s 158 -12.493873 7 C s
226 -8.847925 10 C s 265 -8.841335 12 C s
266 -8.415617 12 C px 441 8.366439 23 H s
Vector 95 Occ=0.000000D+00 E= 2.038040D-01
MO Center= -2.8D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.444675 6 C px 159 -18.274667 7 C px
381 -15.721736 17 H s 401 15.763174 19 H s
91 -15.097110 4 C px 188 15.070020 8 C px
267 -14.281709 12 C py 229 -13.668927 10 C pz
391 10.702216 18 H s 411 -10.709899 20 H s
Vector 96 Occ=0.000000D+00 E= 2.096998D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.461486 10 C px 266 -16.533535 12 C px
304 -16.173527 14 C s 362 16.164475 16 C s
307 -15.076895 14 C pz 335 -14.392161 15 C py
364 -13.996888 16 C py 336 -12.626694 15 C pz
365 9.268828 16 C pz 265 -8.880046 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108549D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.486560 15 C s 52 -28.323502 2 C px
226 -27.790323 10 C s 265 -27.782815 12 C s
22 -23.611825 1 Cl s 129 18.791096 6 C s
158 18.793136 7 C s 51 14.450785 2 C s
91 14.340993 4 C px 188 14.139181 8 C px
Vector 98 Occ=0.000000D+00 E= 2.124937D-01
MO Center= 3.9D-01, -7.2D-02, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.563636 2 C s 226 -23.582684 10 C s
265 -23.567420 12 C s 129 -19.457712 6 C s
158 -19.471722 7 C s 90 14.030874 4 C s
187 14.016063 8 C s 333 10.469766 15 C s
266 9.774181 12 C px 451 9.562188 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179667D-01
MO Center= -5.6D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.934940 7 C py 132 21.353677 6 C pz
190 -16.358758 8 C pz 92 -15.153936 4 C py
266 -13.183508 12 C px 227 12.943687 10 C px
90 12.719215 4 C s 187 -12.726958 8 C s
93 11.913050 4 C pz 229 11.539632 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267892D-01
MO Center= 7.2D-01, -1.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.314983 15 C s 226 -17.160239 10 C s
265 -17.160302 12 C s 90 -10.105327 4 C s
187 -10.106145 8 C s 93 -7.273979 4 C pz
189 7.293081 8 C py 129 7.141098 6 C s
158 7.142149 7 C s 307 -6.600037 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.341039D-01
MO Center= 2.6D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.805988 10 C s 265 13.810846 12 C s
129 -9.742954 6 C s 158 -9.749921 7 C s
333 -6.811151 15 C s 52 -6.452755 2 C px
90 5.864310 4 C s 187 5.854986 8 C s
190 5.830393 8 C pz 363 5.709935 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394388D-01
MO Center= -4.5D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.616374 8 C pz 229 -17.283132 10 C pz
92 16.770693 4 C py 267 -16.704648 12 C py
53 13.830859 2 C py 93 -12.417259 4 C pz
54 12.133230 2 C pz 160 -10.611157 7 C py
91 -10.058567 4 C px 188 9.803620 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436344D-01
MO Center= 5.6D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.745342 12 C py 304 30.207241 14 C s
362 -30.206666 16 C s 229 29.809145 10 C pz
90 24.774993 4 C s 187 -24.802871 8 C s
129 19.772736 6 C s 158 -19.641881 7 C s
228 19.155214 10 C py 268 14.808193 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459616D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.431230 6 C s 158 25.540185 7 C s
226 -24.582960 10 C s 265 -24.659104 12 C s
333 10.760939 15 C s 93 -10.615816 4 C pz
189 10.311399 8 C py 91 9.205432 4 C px
188 9.032758 8 C px 227 8.746780 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544501D-01
MO Center= 1.0D+00, 2.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.286504 2 C px 22 15.611105 1 Cl s
129 14.125413 6 C s 158 14.121927 7 C s
226 -10.883401 10 C s 265 -10.882710 12 C s
266 9.933546 12 C px 227 9.843257 10 C px
334 8.150926 15 C px 451 7.404824 24 H s
Vector 106 Occ=0.000000D+00 E= 2.713540D-01
MO Center= 1.9D-01, 6.2D-02, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.374538 2 C px 129 18.266485 6 C s
158 18.268853 7 C s 22 17.463987 1 Cl s
226 -17.176051 10 C s 265 -17.178305 12 C s
333 13.335748 15 C s 90 -11.851143 4 C s
187 -11.847351 8 C s 51 -9.775599 2 C s
Vector 107 Occ=0.000000D+00 E= 2.744842D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.894359 7 C py 132 10.235306 6 C pz
190 -8.527000 8 C pz 92 -7.943118 4 C py
307 7.969691 14 C pz 364 7.780430 16 C py
53 -6.493201 2 C py 335 6.302880 15 C py
226 -5.944651 10 C s 265 5.945899 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778038D-01
MO Center= -8.9D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.276180 1 Cl s 52 40.217415 2 C px
333 -32.250328 15 C s 266 13.695287 12 C px
227 13.585487 10 C px 23 11.937344 1 Cl px
129 10.981573 6 C s 158 10.974677 7 C s
226 -8.655719 10 C s 229 8.663016 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859116D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.714170 2 C s 333 10.479823 15 C s
90 -9.977344 4 C s 187 -9.981887 8 C s
22 9.805648 1 Cl s 266 -5.293974 12 C px
227 -5.262116 10 C px 304 4.127464 14 C s
362 4.121191 16 C s 52 3.760208 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985090D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.764879 2 C s 333 16.707250 15 C s
226 -13.470071 10 C s 265 -13.476363 12 C s
54 7.141251 2 C pz 381 -6.939808 17 H s
401 -6.939980 19 H s 53 -6.278939 2 C py
161 6.042188 7 C pz 129 -5.759801 6 C s
Vector 111 Occ=0.000000D+00 E= 2.993622D-01
MO Center= 8.2D-01, -4.7D-02, 8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.289905 12 C py 229 9.685685 10 C pz
189 -9.274943 8 C py 93 -9.081794 4 C pz
159 7.233957 7 C px 130 -7.071612 6 C px
91 6.090216 4 C px 305 -5.927547 14 C px
363 5.869254 16 C px 188 -5.725680 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032649D-01
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.119996 12 C px 227 16.909091 10 C px
365 16.515902 16 C pz 306 15.651646 14 C py
90 12.256921 4 C s 187 -12.257828 8 C s
431 10.445215 22 H s 471 -10.444504 26 H s
129 9.415040 6 C s 158 -9.416029 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114634D-01
MO Center= 1.2D+00, -8.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.399430 2 C s 334 -10.569755 15 C px
329 -8.253900 15 C s 441 8.203798 23 H s
159 -7.407571 7 C px 129 -7.158423 6 C s
130 -7.174004 6 C px 158 -7.176602 7 C s
54 6.324055 2 C pz 131 -5.560862 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152088D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.212755 12 C px 188 -6.123287 8 C px
227 -6.099689 10 C px 91 6.064882 4 C px
125 -5.967142 6 C s 154 5.946212 7 C s
335 5.514767 15 C py 307 5.243278 14 C pz
222 -5.132950 10 C s 261 5.124777 12 C s
Vector 115 Occ=0.000000D+00 E= 3.160334D-01
MO Center= 6.5D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.998146 2 C px 22 22.503143 1 Cl s
333 -14.415131 15 C s 51 -12.486325 2 C s
334 11.473526 15 C px 54 -8.774320 2 C pz
53 8.567045 2 C py 226 8.092639 10 C s
265 8.087167 12 C s 91 -7.547184 4 C px
Vector 116 Occ=0.000000D+00 E= 3.255962D-01
MO Center= 6.7D-01, -1.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.628020 8 C py 93 11.727376 4 C pz
267 -10.506992 12 C py 227 10.422395 10 C px
229 -9.971505 10 C pz 266 -9.992377 12 C px
109 6.292908 5 H s 206 -6.300988 9 H s
92 6.206087 4 C py 91 -5.009012 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276187D-01
MO Center= 6.4D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.023701 10 C s 265 18.023884 12 C s
129 -15.868160 6 C s 158 -15.858757 7 C s
52 -15.358116 2 C px 22 -13.031227 1 Cl s
266 -9.370378 12 C px 227 -9.302272 10 C px
86 6.664199 4 C s 183 6.656341 8 C s
Vector 118 Occ=0.000000D+00 E= 3.316265D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.850838 2 C s 90 14.783012 4 C s
187 14.787325 8 C s 129 -14.113631 6 C s
158 -14.109375 7 C s 226 -13.124999 10 C s
265 -13.127620 12 C s 52 12.646211 2 C px
266 11.500384 12 C px 227 11.289855 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346675D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.706918 14 C s 362 -13.702551 16 C s
92 8.385631 4 C py 228 8.423366 10 C py
268 7.859122 12 C pz 109 7.644860 5 H s
188 -7.622784 8 C px 206 -7.645988 9 H s
190 7.338523 8 C pz 91 7.075411 4 C px
Vector 120 Occ=0.000000D+00 E= 3.439938D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.259569 2 C s 129 -25.757293 6 C s
158 -25.756689 7 C s 22 -23.650077 1 Cl s
90 18.145242 4 C s 187 18.142948 8 C s
226 -15.906158 10 C s 265 -15.904726 12 C s
333 15.847002 15 C s 93 15.677850 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.482849D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.754976 12 C pz 228 23.182355 10 C py
93 -15.493315 4 C pz 189 -14.444231 8 C py
245 -12.944558 11 H s 284 12.944598 13 H s
222 10.160094 10 C s 261 -10.160979 12 C s
190 9.444593 8 C pz 92 7.540486 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588880D-01
MO Center= 8.2D-01, 1.3D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.303302 2 C s 226 -27.951859 10 C s
265 -27.777234 12 C s 333 25.343650 15 C s
22 -13.793029 1 Cl s 54 9.075952 2 C pz
53 -8.142492 2 C py 70 5.407828 3 H s
90 5.351163 4 C s 187 5.263134 8 C s
Vector 123 Occ=0.000000D+00 E= 3.591098D-01
MO Center= 7.4D-01, 8.3D-03, 3.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.893476 12 C pz 229 -8.423398 10 C pz
228 7.874043 10 C py 267 -7.220931 12 C py
189 -6.919454 8 C py 284 6.720262 13 H s
93 -6.664375 4 C pz 245 -6.665856 11 H s
125 6.178623 6 C s 154 -6.157171 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707909D-01
MO Center= -8.6D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.765418 7 C px 130 21.463895 6 C px
391 13.349278 18 H s 411 -13.348017 20 H s
188 12.235981 8 C px 91 -12.121084 4 C px
304 -10.341633 14 C s 362 10.340420 16 C s
381 -10.331151 17 H s 401 10.330101 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802577D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.471102 15 C s 129 -15.797482 6 C s
158 -15.792531 7 C s 334 -14.400244 15 C px
266 -11.991545 12 C px 227 -11.678925 10 C px
451 -11.691664 24 H s 304 9.837762 14 C s
362 9.846566 16 C s 92 -9.299895 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826326D-01
MO Center= 1.3D-01, 5.3D-02, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.626902 4 C pz 130 -10.888866 6 C px
189 10.929868 8 C py 159 10.657130 7 C px
53 -8.342534 2 C py 304 -8.032372 14 C s
362 8.015559 16 C s 228 -7.816574 10 C py
268 -7.624645 12 C pz 54 -7.308304 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.917685D-01
MO Center= 6.6D-01, -6.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.879413 2 C s 129 -20.682628 6 C s
158 -20.671720 7 C s 333 -16.548326 15 C s
90 11.168734 4 C s 187 11.181278 8 C s
266 8.451165 12 C px 227 8.276752 10 C px
304 -8.077026 14 C s 362 -8.046200 16 C s
Vector 128 Occ=0.000000D+00 E= 3.943315D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.276449 14 C s 362 -32.282272 16 C s
90 20.928658 4 C s 187 -20.913648 8 C s
129 17.781470 6 C s 158 -17.805613 7 C s
226 -16.041722 10 C s 265 16.034093 12 C s
364 9.724685 16 C py 307 9.384138 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.317110D-01
MO Center= -5.8D-01, 4.6D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.045713 10 C s 265 9.047049 12 C s
54 -6.632072 2 C pz 51 -6.471733 2 C s
53 5.738680 2 C py 47 5.317204 2 C s
70 -5.167190 3 H s 329 -4.375949 15 C s
333 -4.036385 15 C s 129 -3.766587 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335294D-01
MO Center= 3.5D-01, -3.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.107227 2 C px 22 13.730516 1 Cl s
333 -10.588045 15 C s 51 -8.969306 2 C s
125 -7.355699 6 C s 154 -7.353789 7 C s
268 6.753911 12 C pz 228 -6.091711 10 C py
334 -5.788695 15 C px 441 5.440401 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397786D-01
MO Center= -8.2D-01, -8.0D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.661808 1 Cl s 52 14.538807 2 C px
333 -8.738355 15 C s 125 7.928810 6 C s
154 7.926108 7 C s 451 7.959139 24 H s
51 -6.903587 2 C s 334 6.188299 15 C px
381 -5.885426 17 H s 401 -5.882617 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453624D-01
MO Center= -4.6D-01, -1.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.798151 4 C s 183 -7.796342 8 C s
267 7.042756 12 C py 229 6.776972 10 C pz
90 6.089405 4 C s 187 -6.089495 8 C s
222 5.736867 10 C s 261 -5.740492 12 C s
129 5.319032 6 C s 158 -5.321486 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564747D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.444247 14 C s 362 -14.436319 16 C s
90 10.448153 4 C s 187 -10.449925 8 C s
265 9.005278 12 C s 129 8.866096 6 C s
158 -8.872080 7 C s 226 -8.897452 10 C s
92 5.910530 4 C py 190 5.739995 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577692D-01
MO Center= 9.6D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.923754 10 C s 265 19.876595 12 C s
51 -17.374078 2 C s 52 -10.125224 2 C px
333 -9.783811 15 C s 22 -8.644045 1 Cl s
54 -7.159908 2 C pz 227 -6.941296 10 C px
266 -6.943357 12 C px 329 -5.973609 15 C s
Vector 135 Occ=0.000000D+00 E= 4.681918D-01
MO Center= 1.2D-01, -8.9D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.484613 2 C s 129 -8.750862 6 C s
158 -8.747166 7 C s 333 5.832072 15 C s
329 5.624952 15 C s 47 4.352433 2 C s
226 -3.785396 10 C s 265 -3.789055 12 C s
190 3.532471 8 C pz 334 -3.391278 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779417D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.939578 1 Cl s 52 14.160149 2 C px
51 -9.732790 2 C s 333 -8.488244 15 C s
334 5.907368 15 C px 90 -5.820049 4 C s
129 5.798766 6 C s 158 5.800084 7 C s
187 -5.817302 8 C s 47 -5.606944 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836711D-01
MO Center= -6.1D-02, 6.2D-02, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.167157 6 C s 158 10.169019 7 C s
226 -6.702150 10 C s 265 -6.702836 12 C s
329 6.126475 15 C s 333 5.128318 15 C s
86 4.577148 4 C s 183 4.574854 8 C s
268 -4.453948 12 C pz 51 -4.417052 2 C s
Vector 138 Occ=0.000000D+00 E= 4.995166D-01
MO Center= -1.1D+00, 9.8D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.586444 14 C s 362 -14.584276 16 C s
90 10.359926 4 C s 187 -10.353207 8 C s
129 8.616043 6 C s 158 -8.622942 7 C s
226 -6.940809 10 C s 265 6.933008 12 C s
267 6.077855 12 C py 229 5.618134 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.081542D-01
MO Center= 1.7D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.902096 14 C s 362 -11.902796 16 C s
90 6.237196 4 C s 187 -6.228190 8 C s
86 -6.123760 4 C s 183 6.138690 8 C s
129 5.383859 6 C s 158 -5.371042 7 C s
266 -4.716095 12 C px 227 4.452004 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111448D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.173323 2 C s 226 -15.060115 10 C s
265 -15.068288 12 C s 333 14.955082 15 C s
22 -8.967059 1 Cl s 47 -7.928018 2 C s
91 5.921782 4 C px 188 5.840846 8 C px
267 5.658798 12 C py 229 -5.560280 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182407D-01
MO Center= 4.3D-01, 2.9D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.585539 10 C s 265 14.599087 12 C s
333 -12.516720 15 C s 300 -8.977939 14 C s
358 -8.982015 16 C s 90 7.483865 4 C s
187 7.461670 8 C s 22 -5.332164 1 Cl s
129 -5.172535 6 C s 158 -5.191175 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188537D-01
MO Center= 9.3D-01, -1.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.481944 4 C s 187 -9.497388 8 C s
129 8.109251 6 C s 158 -8.104684 7 C s
304 7.769539 14 C s 362 -7.767994 16 C s
222 6.602556 10 C s 261 -6.601543 12 C s
267 6.152057 12 C py 226 -5.763288 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228299D-01
MO Center= 4.0D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.422660 1 Cl s 129 13.446314 6 C s
158 13.445004 7 C s 51 -10.854091 2 C s
226 -8.133270 10 C s 265 -8.132127 12 C s
52 7.142975 2 C px 93 -6.497015 4 C pz
189 6.504817 8 C py 90 -6.160365 4 C s
Vector 144 Occ=0.000000D+00 E= 5.323303D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.043199 1 Cl s 51 -12.522939 2 C s
333 -11.333959 15 C s 52 10.881194 2 C px
129 9.134875 6 C s 158 9.132669 7 C s
300 6.222028 14 C s 358 6.219699 16 C s
329 -5.808346 15 C s 266 5.158106 12 C px
Vector 145 Occ=0.000000D+00 E= 5.444361D-01
MO Center= 1.2D+00, -2.5D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.627753 4 C s 183 -7.627905 8 C s
267 6.954887 12 C py 229 6.684976 10 C pz
431 -6.145519 22 H s 471 6.144791 26 H s
306 -5.541030 14 C py 365 -5.089527 16 C pz
381 5.038035 17 H s 401 -5.036077 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525251D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.305440 15 C s 129 7.831797 6 C s
158 7.841058 7 C s 226 -7.587466 10 C s
265 -7.595407 12 C s 451 -7.096684 24 H s
47 6.504435 2 C s 381 5.019483 17 H s
401 5.030177 19 H s 161 -4.745871 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548960D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.176723 10 C s 261 -7.179316 12 C s
90 4.921334 4 C s 187 -4.931742 8 C s
363 -4.752553 16 C px 305 4.718795 14 C px
131 4.439992 6 C py 161 4.207201 7 C pz
381 4.189653 17 H s 401 -4.181032 19 H s
Vector 148 Occ=0.000000D+00 E= 5.613993D-01
MO Center= 5.4D-01, -2.8D-02, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.029138 6 C s 154 -10.026741 7 C s
304 7.962134 14 C s 362 -7.961829 16 C s
229 7.675837 10 C pz 267 7.588706 12 C py
90 5.552983 4 C s 187 -5.556714 8 C s
226 -3.986132 10 C s 265 3.979646 12 C s
Vector 149 Occ=0.000000D+00 E= 5.667137D-01
MO Center= 5.2D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.340691 15 C s 226 -6.988927 10 C s
265 -6.993867 12 C s 329 6.368747 15 C s
129 4.739675 6 C s 158 4.745163 7 C s
90 -3.853527 4 C s 187 -3.846359 8 C s
86 3.684854 4 C s 183 3.681711 8 C s
Vector 150 Occ=0.000000D+00 E= 5.814681D-01
MO Center= 1.6D-01, 8.9D-02, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.340848 2 C px 22 8.735728 1 Cl s
51 6.444843 2 C s 333 -5.737256 15 C s
329 -5.373978 15 C s 300 4.276512 14 C s
358 4.268344 16 C s 190 4.221583 8 C pz
92 -4.162253 4 C py 86 3.832750 4 C s
Vector 151 Occ=0.000000D+00 E= 5.834846D-01
MO Center= 8.4D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.379250 2 C s 226 -13.185616 10 C s
265 -13.187665 12 C s 22 -7.321638 1 Cl s
333 5.786340 15 C s 222 5.356352 10 C s
261 5.358970 12 C s 129 5.184942 6 C s
158 5.188059 7 C s 334 -4.618554 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842478D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.956814 10 C s 261 -6.951775 12 C s
300 6.823395 14 C s 358 -6.805830 16 C s
228 4.379506 10 C py 268 4.372581 12 C pz
306 -4.137111 14 C py 365 -4.138053 16 C pz
130 3.865717 6 C px 159 -3.831138 7 C px
Vector 153 Occ=0.000000D+00 E= 5.876113D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.598483 14 C s 358 8.610153 16 C s
333 -8.305486 15 C s 329 -8.130999 15 C s
47 -4.927243 2 C s 304 -4.344702 14 C s
362 -4.340512 16 C s 70 4.242822 3 H s
129 4.234495 6 C s 158 4.236801 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935556D-01
MO Center= -5.7D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.240617 10 C s 261 -6.234711 12 C s
229 3.985834 10 C pz 267 3.976430 12 C py
224 -2.722437 10 C py 127 2.539994 6 C py
264 -2.486904 12 C pz 364 -2.473669 16 C py
156 2.376273 7 C py 304 -2.362474 14 C s
Vector 155 Occ=0.000000D+00 E= 5.979441D-01
MO Center= 3.3D-01, -2.4D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.258343 15 C s 226 -5.884269 10 C s
265 -5.885137 12 C s 51 -5.425640 2 C s
222 5.443132 10 C s 261 5.433290 12 C s
22 5.288244 1 Cl s 90 -5.106967 4 C s
187 -5.104785 8 C s 129 4.631014 6 C s
Vector 156 Occ=0.000000D+00 E= 6.025883D-01
MO Center= 7.7D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.765158 6 C s 154 -9.767626 7 C s
222 9.488125 10 C s 261 -9.500611 12 C s
304 -7.655639 14 C s 362 7.657679 16 C s
267 -5.155237 12 C py 229 -5.009459 10 C pz
91 -4.381441 4 C px 161 -4.372158 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178899D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.638671 6 C s 154 12.639310 7 C s
86 11.734161 4 C s 183 -11.732617 8 C s
222 8.357866 10 C s 261 -8.355409 12 C s
304 -6.287199 14 C s 362 6.287301 16 C s
161 4.368700 7 C pz 131 4.310394 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204682D-01
MO Center= 1.6D+00, -3.4D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.557803 15 C s 451 -6.551251 24 H s
226 6.381089 10 C s 265 6.381230 12 C s
129 -6.055124 6 C s 158 -6.055628 7 C s
300 -4.656007 14 C s 358 -4.650868 16 C s
47 4.459194 2 C s 69 -4.216356 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250605D-01
MO Center= 4.2D-01, -5.1D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.695379 2 C s 52 10.263713 2 C px
22 8.850463 1 Cl s 86 -8.768329 4 C s
183 -8.768934 8 C s 129 7.699828 6 C s
158 7.698339 7 C s 226 -6.707613 10 C s
265 -6.706432 12 C s 54 -6.265882 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341421D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.902488 10 C px 266 -7.928924 12 C px
125 7.545499 6 C s 154 -7.545374 7 C s
300 -7.380233 14 C s 358 7.394105 16 C s
90 5.738876 4 C s 187 -5.729742 8 C s
304 5.095711 14 C s 362 -5.101926 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379533D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.922165 6 C s 158 13.924950 7 C s
226 -13.853789 10 C s 265 -13.856710 12 C s
22 13.252436 1 Cl s 52 10.598705 2 C px
300 9.727489 14 C s 358 9.720157 16 C s
227 9.093233 10 C px 266 9.113951 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423810D-01
MO Center= 2.1D-01, -1.8D-02, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.531867 1 Cl s 51 -20.429434 2 C s
52 10.122622 2 C px 90 -10.112988 4 C s
187 -10.114870 8 C s 125 9.468212 6 C s
154 9.456120 7 C s 129 5.925006 6 C s
158 5.923977 7 C s 329 -5.952863 15 C s
Vector 163 Occ=0.000000D+00 E= 6.507989D-01
MO Center= 8.1D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.603049 2 C px 51 11.636048 2 C s
22 8.889237 1 Cl s 226 -8.518534 10 C s
265 -8.522992 12 C s 334 6.464950 15 C px
227 6.298072 10 C px 266 6.252912 12 C px
268 6.156916 12 C pz 228 -5.290762 10 C py
Vector 164 Occ=0.000000D+00 E= 6.532094D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.111365 14 C s 362 -14.110146 16 C s
267 13.124797 12 C py 229 12.762877 10 C pz
130 -9.752447 6 C px 159 9.524949 7 C px
222 -9.427042 10 C s 261 9.417047 12 C s
227 -9.081354 10 C px 91 8.905289 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617663D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.782122 10 C s 261 8.779505 12 C s
92 8.058294 4 C py 190 8.020458 8 C pz
160 -7.485826 7 C py 132 -7.341709 6 C pz
365 5.900105 16 C pz 306 5.855136 14 C py
304 4.814889 14 C s 362 -4.815882 16 C s
Vector 166 Occ=0.000000D+00 E= 6.654825D-01
MO Center= 8.9D-01, -4.1D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.192244 12 C px 365 10.131682 16 C pz
227 9.906527 10 C px 306 9.269257 14 C py
90 8.757108 4 C s 187 -8.758097 8 C s
307 -7.741788 14 C pz 364 -6.548938 16 C py
335 -6.010749 15 C py 159 -5.660771 7 C px
Vector 167 Occ=0.000000D+00 E= 6.670640D-01
MO Center= -4.2D-01, -6.0D-02, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.199862 1 Cl s 226 -21.554663 10 C s
265 -21.567774 12 C s 51 19.789340 2 C s
52 19.496290 2 C px 227 9.892438 10 C px
266 9.941175 12 C px 6 -7.423632 1 Cl s
329 7.450044 15 C s 54 6.005541 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.741168D-01
MO Center= 4.4D-01, 4.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.085992 10 C s 261 -10.082605 12 C s
228 9.664178 10 C py 268 9.670867 12 C pz
300 5.928121 14 C s 358 -5.928956 16 C s
245 -5.151758 11 H s 284 5.151094 13 H s
244 -4.932933 11 H s 283 4.933492 13 H s
Vector 169 Occ=0.000000D+00 E= 6.807242D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.523802 6 C s 158 16.531485 7 C s
329 13.813985 15 C s 51 -11.668401 2 C s
334 8.536616 15 C px 125 -7.603239 6 C s
154 -7.607345 7 C s 159 7.214137 7 C px
130 7.041430 6 C px 86 -6.761802 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931519D-01
MO Center= 4.3D-01, 3.8D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.735449 8 C py 93 12.626254 4 C pz
222 -10.468052 10 C s 261 10.469350 12 C s
109 6.969363 5 H s 206 -6.968130 9 H s
268 -6.621724 12 C pz 159 6.459527 7 C px
130 -6.393365 6 C px 227 5.993465 10 C px
Vector 171 Occ=0.000000D+00 E= 6.990843D-01
MO Center= 1.7D-01, -3.2D-02, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.517659 12 C pz 228 17.850342 10 C py
93 -12.884983 4 C pz 189 -12.239450 8 C py
159 11.513220 7 C px 130 -11.238241 6 C px
245 -7.947835 11 H s 284 7.951261 13 H s
222 7.768030 10 C s 261 -7.785940 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008172D-01
MO Center= 1.4D+00, -1.9D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.434498 6 C s 158 -18.436443 7 C s
51 16.968152 2 C s 334 -14.248250 15 C px
333 9.452195 15 C s 363 7.412930 16 C px
305 7.282473 14 C px 450 -6.910146 24 H s
93 6.487227 4 C pz 227 -6.425350 10 C px
Vector 173 Occ=0.000000D+00 E= 7.043932D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.533985 2 C s 226 -33.727500 10 C s
265 -33.725469 12 C s 333 32.461195 15 C s
22 -20.518716 1 Cl s 129 -17.155587 6 C s
158 -17.157123 7 C s 54 13.838775 2 C pz
334 -13.015180 15 C px 53 -12.557509 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131294D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.444836 6 C px 159 -13.452073 7 C px
304 12.303906 14 C s 362 -12.306144 16 C s
90 12.023604 4 C s 187 -12.015981 8 C s
300 9.554866 14 C s 358 -9.555430 16 C s
267 8.820859 12 C py 229 8.339159 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.186546D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.543505 15 C s 47 -17.185456 2 C s
226 -15.162153 10 C s 265 -15.157298 12 C s
129 11.789120 6 C s 158 11.784552 7 C s
86 10.637089 4 C s 183 10.642844 8 C s
189 6.816034 8 C py 329 -6.783646 15 C s
Vector 176 Occ=0.000000D+00 E= 7.207519D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.381496 2 C s 226 -18.955879 10 C s
265 -18.960936 12 C s 333 14.760049 15 C s
22 -11.952786 1 Cl s 268 -11.047275 12 C pz
228 10.688109 10 C py 329 10.037399 15 C s
54 9.702196 2 C pz 53 -8.735823 2 C py
Vector 177 Occ=0.000000D+00 E= 7.275106D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.348460 2 C s 129 -16.577719 6 C s
158 -16.574997 7 C s 90 14.965817 4 C s
187 14.967037 8 C s 222 13.273380 10 C s
261 13.270349 12 C s 226 -11.024952 10 C s
265 -11.029610 12 C s 93 10.839750 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333161D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.771810 14 C s 362 -28.775252 16 C s
90 19.650145 4 C s 187 -19.644194 8 C s
129 17.789638 6 C s 158 -17.785418 7 C s
226 -16.311349 10 C s 265 16.294752 12 C s
92 9.879911 4 C py 189 9.272802 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490879D-01
MO Center= 9.5D-02, 1.5D-02, -2.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.528299 4 C s 183 -15.494402 8 C s
266 4.554152 12 C px 227 -4.481413 10 C px
154 4.152810 7 C s 362 3.983047 16 C s
358 -3.957060 16 C s 300 3.926242 14 C s
304 -3.945281 14 C s 82 -3.892804 4 C s
Vector 180 Occ=0.000000D+00 E= 7.497228D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.039263 2 C s 222 14.041368 10 C s
261 14.004544 12 C s 226 -12.357885 10 C s
265 -12.364640 12 C s 52 11.836920 2 C px
22 11.739681 1 Cl s 125 7.679844 6 C s
154 7.547631 7 C s 51 6.753819 2 C s
Vector 181 Occ=0.000000D+00 E= 7.652075D-01
MO Center= -1.1D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.706467 4 C s 183 -18.699270 8 C s
304 -11.614668 14 C s 362 11.607700 16 C s
222 -7.824724 10 C s 261 7.845997 12 C s
90 -5.610729 4 C s 187 5.616150 8 C s
92 -5.504904 4 C py 300 -5.527083 14 C s
Vector 182 Occ=0.000000D+00 E= 7.694854D-01
MO Center= 4.6D-01, -5.4D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.823156 2 C s 333 17.255882 15 C s
329 -11.177769 15 C s 86 -9.918133 4 C s
183 -9.933905 8 C s 52 -6.627267 2 C px
226 -6.198175 10 C s 265 -6.211167 12 C s
22 -5.934846 1 Cl s 43 -5.654623 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828398D-01
MO Center= 1.3D-01, 8.4D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.401019 1 Cl s 52 10.636689 2 C px
86 -8.855692 4 C s 183 -8.851483 8 C s
333 -8.672838 15 C s 300 -6.381921 14 C s
358 -6.391401 16 C s 268 5.490433 12 C pz
6 -4.937379 1 Cl s 228 -4.867136 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975648D-01
MO Center= 5.0D-01, -1.2D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.747437 2 C s 329 12.031749 15 C s
333 -10.508058 15 C s 86 10.185835 4 C s
183 10.183706 8 C s 125 -9.495487 6 C s
154 -9.493811 7 C s 47 6.942138 2 C s
226 -6.923853 10 C s 265 -6.925755 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042783D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.432448 14 C s 358 -11.414856 16 C s
222 -9.986608 10 C s 261 9.991743 12 C s
125 -6.969512 6 C s 154 6.968841 7 C s
86 -5.567398 4 C s 183 5.567385 8 C s
93 4.987835 4 C pz 189 4.973646 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332348D-01
MO Center= 5.6D-01, 2.4D-02, -2.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.589217 4 C s 183 16.588514 8 C s
329 12.733843 15 C s 300 -8.565414 14 C s
358 -8.574599 16 C s 6 6.527008 1 Cl s
51 -6.416563 2 C s 222 -5.994311 10 C s
261 -5.985772 12 C s 125 -5.425493 6 C s
Vector 187 Occ=0.000000D+00 E= 8.504107D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.049760 10 C s 261 -14.071034 12 C s
125 13.072126 6 C s 154 -13.068107 7 C s
304 -4.613521 14 C s 362 4.609622 16 C s
86 4.462790 4 C s 183 -4.478672 8 C s
358 3.533314 16 C s 300 -3.509450 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606281D-01
MO Center= -5.8D-01, 4.8D-02, -8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.666595 15 C s 300 -8.286319 14 C s
358 -8.280934 16 C s 222 7.624321 10 C s
261 7.565339 12 C s 51 5.154170 2 C s
226 -4.781062 10 C s 265 -4.778848 12 C s
86 4.218994 4 C s 183 4.215197 8 C s
Vector 189 Occ=0.000000D+00 E= 8.739725D-01
MO Center= 5.5D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.690110 6 C s 154 -19.693503 7 C s
86 -6.407681 4 C s 183 6.405443 8 C s
222 6.042491 10 C s 261 -6.046595 12 C s
121 -4.896085 6 C s 150 4.898186 7 C s
127 3.337126 6 C py 157 3.301330 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.918839D-01
MO Center= -7.8D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.226803 1 Cl s 52 14.193780 2 C px
129 8.729746 6 C s 158 8.725486 7 C s
51 -8.217437 2 C s 90 -5.803203 4 C s
187 -5.803999 8 C s 86 5.387462 4 C s
183 5.384412 8 C s 6 5.101284 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.112924D-01
MO Center= 1.1D-01, -5.4D-01, 6.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.955282 6 C s 154 -12.955758 7 C s
222 8.882061 10 C s 261 -8.844008 12 C s
121 -3.555966 6 C s 150 3.560545 7 C s
88 3.109183 4 C py 186 2.903923 8 C pz
86 2.740085 4 C s 183 -2.711607 8 C s
Vector 192 Occ=0.000000D+00 E= 9.140424D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.146304 15 C s 300 -9.366117 14 C s
358 -9.361819 16 C s 261 4.693855 12 C s
222 4.613717 10 C s 47 3.568133 2 C s
325 -3.527729 15 C s 268 -3.380425 12 C pz
51 -3.321543 2 C s 228 3.146490 10 C py
Vector 193 Occ=0.000000D+00 E= 9.357926D-01
MO Center= 3.3D-01, -1.6D-02, 3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.411398 4 C s 183 -16.395743 8 C s
222 12.951706 10 C s 261 -12.959267 12 C s
129 5.818899 6 C s 158 -5.818605 7 C s
262 5.065294 12 C px 223 -5.007747 10 C px
226 -4.716417 10 C s 265 4.717445 12 C s
Vector 194 Occ=0.000000D+00 E= 9.402641D-01
MO Center= -4.0D-01, 2.4D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.768769 2 C s 86 -11.161906 4 C s
183 -11.191077 8 C s 6 -8.482264 1 Cl s
329 -6.641412 15 C s 222 6.114429 10 C s
261 6.128708 12 C s 52 -3.684844 2 C px
43 -3.081614 2 C s 5 2.925739 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.491776D-01
MO Center= 8.6D-01, -2.1D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.324515 10 C s 261 6.309319 12 C s
300 -4.882404 14 C s 358 -4.897700 16 C s
86 -3.854368 4 C s 183 -3.860484 8 C s
329 3.511978 15 C s 6 2.762527 1 Cl s
129 2.236337 6 C s 158 2.233741 7 C s
Vector 196 Occ=0.000000D+00 E= 9.501618D-01
MO Center= 7.8D-01, 1.4D-02, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.671872 4 C s 183 11.669494 8 C s
329 -10.981954 15 C s 47 -10.561450 2 C s
300 9.808531 14 C s 358 9.816797 16 C s
22 5.017544 1 Cl s 333 5.012365 15 C s
90 -4.185769 4 C s 187 -4.184712 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669181D-01
MO Center= 7.5D-01, -2.0D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.429201 10 C s 261 -29.432291 12 C s
300 22.041246 14 C s 358 -22.029770 16 C s
125 7.634836 6 C s 154 -7.642908 7 C s
218 -6.722751 10 C s 257 6.722915 12 C s
226 -5.527861 10 C s 265 5.520367 12 C s
Vector 198 Occ=0.000000D+00 E= 9.881676D-01
MO Center= 1.0D+00, -1.6D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.345859 2 C s 86 -8.911772 4 C s
183 -8.926033 8 C s 51 -8.009235 2 C s
22 4.977597 1 Cl s 125 4.674775 6 C s
154 4.676218 7 C s 451 -3.136833 24 H s
90 -2.847027 4 C s 187 -2.851905 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003883D+00
MO Center= -3.2D-01, -1.9D-02, 8.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.785532 4 C s 183 15.794510 8 C s
51 12.599647 2 C s 47 -9.474040 2 C s
226 -9.418987 10 C s 265 -9.422531 12 C s
329 8.438262 15 C s 333 7.350220 15 C s
6 -5.140954 1 Cl s 125 -5.025302 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014876D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.804535 10 C s 261 -13.800431 12 C s
125 9.604075 6 C s 154 -9.602479 7 C s
86 -9.041007 4 C s 183 9.022970 8 C s
268 5.180346 12 C pz 228 4.877515 10 C py
300 4.582467 14 C s 358 -4.589631 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044314D+00
MO Center= 7.4D-01, -2.1D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.187305 14 C s 358 9.176563 16 C s
226 -7.516464 10 C s 265 -7.513958 12 C s
22 6.898872 1 Cl s 125 5.545738 6 C s
154 5.556912 7 C s 129 5.049635 6 C s
158 5.044885 7 C s 47 4.932419 2 C s
Vector 202 Occ=0.000000D+00 E= 1.049638D+00
MO Center= -1.4D-01, -1.3D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.546025 2 C s 51 10.318643 2 C s
6 -7.430949 1 Cl s 226 -7.351480 10 C s
265 -7.350375 12 C s 86 -6.977185 4 C s
183 -6.988307 8 C s 333 5.034219 15 C s
22 -4.544938 1 Cl s 125 -4.069163 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098914D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.966658 4 C s 183 -17.972923 8 C s
125 -12.067682 6 C s 154 12.069235 7 C s
222 11.246630 10 C s 261 -11.241351 12 C s
304 -8.051764 14 C s 362 8.052006 16 C s
185 4.960558 8 C py 89 4.918260 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105883D+00
MO Center= 4.7D-01, 3.9D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.208098 10 C s 265 11.225706 12 C s
51 -9.868357 2 C s 86 6.398330 4 C s
183 6.269528 8 C s 261 -5.983323 12 C s
222 -5.866346 10 C s 47 -5.800230 2 C s
52 -5.260929 2 C px 266 -4.517258 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107533D+00
MO Center= 1.0D+00, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.249910 15 C s 51 4.939536 2 C s
47 -3.608253 2 C s 451 -3.123113 24 H s
226 -2.933644 10 C s 54 2.916251 2 C pz
265 -2.930407 12 C s 53 -2.583521 2 C py
70 2.553487 3 H s 86 2.441330 4 C s
Vector 206 Occ=0.000000D+00 E= 1.110616D+00
MO Center= 8.7D-01, -5.3D-02, 9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.836293 10 C s 261 -31.819577 12 C s
86 30.029246 4 C s 183 -30.050979 8 C s
125 -18.348265 6 C s 154 18.363954 7 C s
304 -14.219701 14 C s 362 14.217376 16 C s
300 10.876901 14 C s 358 -10.861389 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131641D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.656734 14 C s 358 -9.639515 16 C s
222 6.699664 10 C s 261 -6.705106 12 C s
304 -5.497207 14 C s 362 5.495367 16 C s
93 -3.929155 4 C pz 262 -3.939445 12 C px
223 3.868696 10 C px 189 -3.834230 8 C py
Vector 208 Occ=0.000000D+00 E= 1.137962D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.965147 15 C s 300 9.525745 14 C s
358 9.556710 16 C s 125 6.906266 6 C s
154 6.873116 7 C s 22 2.863630 1 Cl s
325 2.631200 15 C s 222 -2.372676 10 C s
261 -2.338809 12 C s 121 -2.315330 6 C s
Vector 209 Occ=0.000000D+00 E= 1.156792D+00
MO Center= 8.0D-01, -4.3D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.254958 6 C s 154 -13.255781 7 C s
86 -9.201926 4 C s 183 9.191129 8 C s
89 -4.558773 4 C pz 185 -4.557124 8 C py
157 3.707577 7 C pz 127 3.559880 6 C py
304 3.567032 14 C s 362 -3.561180 16 C s
Vector 210 Occ=0.000000D+00 E= 1.161083D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.937698 2 C s 226 -8.844816 10 C s
265 -8.841202 12 C s 333 4.343374 15 C s
54 3.292479 2 C pz 266 3.122011 12 C px
227 3.086321 10 C px 47 -2.977664 2 C s
53 -2.831117 2 C py 90 2.826657 4 C s
Vector 211 Occ=0.000000D+00 E= 1.176055D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.695866 14 C s 358 8.698105 16 C s
47 7.429846 2 C s 222 -4.138475 10 C s
261 -4.134678 12 C s 329 -3.836095 15 C s
125 -3.280717 6 C s 154 -3.290062 7 C s
226 -3.130750 10 C s 265 -3.135053 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188496D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.954244 10 C px 262 -3.828889 12 C px
155 -3.600865 7 C px 126 3.490587 6 C px
267 3.242795 12 C py 87 -3.072863 4 C px
184 3.063935 8 C px 229 3.046119 10 C pz
128 3.027883 6 C pz 156 2.865651 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192117D+00
MO Center= 9.6D-01, -1.6D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.022817 10 C s 261 -15.034730 12 C s
125 -11.832153 6 C s 154 11.825001 7 C s
86 11.751801 4 C s 183 -11.739212 8 C s
300 11.153742 14 C s 358 -11.150516 16 C s
304 -6.515509 14 C s 362 6.516376 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204284D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.785257 2 C s 226 -12.152265 10 C s
265 -12.159024 12 C s 86 -8.592206 4 C s
183 -8.576070 8 C s 333 6.762036 15 C s
300 5.443367 14 C s 358 5.459186 16 C s
261 5.232486 12 C s 222 5.191170 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218559D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.565872 10 C s 261 -23.561410 12 C s
86 14.844445 4 C s 183 -14.854394 8 C s
300 12.955182 14 C s 358 -12.937156 16 C s
125 -9.224220 6 C s 154 9.225535 7 C s
304 -7.770090 14 C s 362 7.765301 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230791D+00
MO Center= 8.5D-01, 1.0D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.794699 7 C s 125 7.723826 6 C s
158 3.795156 7 C s 362 3.807911 16 C s
222 3.767773 10 C s 304 -3.774244 14 C s
129 -3.746093 6 C s 261 -3.480983 12 C s
300 -3.438519 14 C s 90 -3.368694 4 C s
Vector 217 Occ=0.000000D+00 E= 1.230983D+00
MO Center= 1.6D+00, -5.3D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.976551 2 C s 358 10.025971 16 C s
300 9.908528 14 C s 265 -8.476872 12 C s
47 -8.392594 2 C s 226 -8.391786 10 C s
333 7.542057 15 C s 261 -7.251323 12 C s
222 -7.095895 10 C s 183 4.625429 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231788D+00
MO Center= 7.4D-01, -1.7D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.626069 4 C s 183 15.643231 8 C s
51 12.771677 2 C s 222 -11.838765 10 C s
261 -11.812933 12 C s 300 7.675363 14 C s
358 7.692709 16 C s 333 6.298050 15 C s
226 -5.728180 10 C s 265 -5.733251 12 C s
Vector 219 Occ=0.000000D+00 E= 1.244151D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.532618 15 C s 47 7.184766 2 C s
300 -6.509151 14 C s 358 -6.504868 16 C s
51 -4.990487 2 C s 332 -4.212657 15 C pz
331 3.726623 15 C py 451 -3.463235 24 H s
261 3.031742 12 C s 222 2.958687 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245300D+00
MO Center= 6.4D-01, -3.7D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.475630 6 C s 154 15.486279 7 C s
86 14.788558 4 C s 183 -14.803783 8 C s
304 -6.449677 14 C s 362 6.462880 16 C s
222 6.123304 10 C s 261 -6.104802 12 C s
266 5.192676 12 C px 227 -5.121049 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255966D+00
MO Center= 2.2D-01, -3.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.363528 6 C s 154 -15.370237 7 C s
222 -8.737767 10 C s 261 8.743090 12 C s
127 6.230240 6 C py 157 6.091915 7 C pz
86 -6.028902 4 C s 183 6.031500 8 C s
304 3.925305 14 C s 362 -3.926253 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261975D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.294847 10 C s 261 -18.184022 12 C s
300 8.481918 14 C s 154 -8.326632 7 C s
358 -8.344987 16 C s 125 8.232824 6 C s
183 6.195652 8 C s 86 -6.044079 4 C s
224 -5.091455 10 C py 187 -5.013218 8 C s
Vector 223 Occ=0.000000D+00 E= 1.262464D+00
MO Center= 7.0D-01, -1.3D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.364484 15 C s 51 6.987595 2 C s
22 -5.776554 1 Cl s 333 5.133046 15 C s
52 -4.235952 2 C px 54 3.836053 2 C pz
226 -3.812595 10 C s 265 -3.610793 12 C s
53 -3.523911 2 C py 6 -3.345385 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279938D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.303428 4 C s 183 9.292110 8 C s
129 -6.715326 6 C s 158 -6.716697 7 C s
333 5.136068 15 C s 125 -4.373846 6 C s
154 -4.354664 7 C s 89 3.744956 4 C pz
185 -3.687252 8 C py 334 -3.565962 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294154D+00
MO Center= 7.4D-01, 5.0D-03, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.495867 14 C s 358 -6.503808 16 C s
125 6.256900 6 C s 154 -6.268080 7 C s
222 4.969340 10 C s 261 -4.964390 12 C s
304 -4.235283 14 C s 362 4.233583 16 C s
86 2.668915 4 C s 183 -2.655628 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300219D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.477677 2 C s 86 -8.248989 4 C s
183 -8.246764 8 C s 50 5.370391 2 C pz
48 4.609705 2 C px 49 -4.535054 2 C py
125 4.502958 6 C s 154 4.481312 7 C s
43 -4.115365 2 C s 185 3.350956 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313730D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.310619 2 C s 226 -10.442016 10 C s
265 -10.438889 12 C s 47 6.573020 2 C s
129 -6.536585 6 C s 158 -6.540119 7 C s
90 6.001097 4 C s 187 5.995878 8 C s
329 4.774702 15 C s 266 4.695748 12 C px
Vector 228 Occ=0.000000D+00 E= 1.320113D+00
MO Center= 1.2D+00, 3.6D-03, 4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.021053 10 C s 261 -9.004604 12 C s
263 -8.040986 12 C py 225 -7.910515 10 C pz
304 -7.868764 14 C s 362 7.867387 16 C s
86 5.552688 4 C s 183 -5.537418 8 C s
300 -4.784454 14 C s 358 4.768718 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326016D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.040633 14 C s 358 9.012839 16 C s
51 8.400471 2 C s 226 -6.236851 10 C s
265 -6.239226 12 C s 329 -5.097984 15 C s
301 -4.283394 14 C px 359 -4.287689 16 C px
47 -3.949548 2 C s 125 3.895040 6 C s
Vector 230 Occ=0.000000D+00 E= 1.327255D+00
MO Center= 9.4D-01, -2.0D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.268303 16 C s 300 6.236350 14 C s
86 5.488053 4 C s 183 -5.480165 8 C s
304 -5.069786 14 C s 362 5.076798 16 C s
222 4.655286 10 C s 261 -4.649750 12 C s
184 -3.920442 8 C px 87 3.819111 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344121D+00
MO Center= 6.9D-01, -7.0D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.027143 2 C s 226 -14.186674 10 C s
265 -14.182112 12 C s 333 14.174165 15 C s
329 12.860928 15 C s 47 9.577766 2 C s
22 -8.289147 1 Cl s 52 -6.670017 2 C px
300 -6.414046 14 C s 358 -6.403939 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354755D+00
MO Center= 7.3D-01, 5.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.377802 2 C s 226 -10.672589 10 C s
265 -10.668295 12 C s 51 6.358837 2 C s
125 -4.517887 6 C s 154 -4.510148 7 C s
48 4.194523 2 C px 52 3.882755 2 C px
22 3.852731 1 Cl s 129 3.605317 6 C s
Vector 233 Occ=0.000000D+00 E= 1.357873D+00
MO Center= -2.1D-01, -4.2D-02, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.466758 4 C s 183 -16.472862 8 C s
300 -8.409929 14 C s 358 8.409292 16 C s
189 5.256138 8 C py 93 5.124932 4 C pz
223 -5.012051 10 C px 262 4.911932 12 C px
49 4.596770 2 C py 128 4.273171 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360174D+00
MO Center= 2.1D-01, -6.8D-02, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.730035 4 C s 183 -3.724044 8 C s
300 -3.650144 14 C s 358 3.654882 16 C s
224 -3.114313 10 C py 262 3.051952 12 C px
361 -2.977864 16 C pz 223 -2.869519 10 C px
302 -2.850114 14 C py 264 -2.778143 12 C pz
Vector 235 Occ=0.000000D+00 E= 1.378486D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.953552 2 C s 51 -17.451848 2 C s
129 8.600038 6 C s 158 8.604113 7 C s
43 -8.434359 2 C s 86 -5.305850 4 C s
183 -5.299849 8 C s 90 -4.947356 4 C s
187 -4.944559 8 C s 64 -4.851633 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386138D+00
MO Center= 9.1D-01, -2.3D-03, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.177173 2 C s 300 -11.673218 14 C s
358 -11.651760 16 C s 329 9.791944 15 C s
51 7.345478 2 C s 183 -6.073841 8 C s
86 -6.000717 4 C s 129 -5.881692 6 C s
158 -5.890346 7 C s 48 4.849473 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390223D+00
MO Center= 6.3D-01, -2.5D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.866645 4 C s 183 -17.819002 8 C s
222 17.828139 10 C s 261 -17.854576 12 C s
304 -13.505720 14 C s 362 13.499359 16 C s
224 -6.665847 10 C py 159 -6.377692 7 C px
130 6.338202 6 C px 264 -6.367296 12 C pz
Vector 238 Occ=0.000000D+00 E= 1.394524D+00
MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.695890 15 C s 300 -9.926594 14 C s
358 -9.946886 16 C s 125 -8.815985 6 C s
154 -8.827097 7 C s 183 7.521005 8 C s
86 7.458888 4 C s 226 -6.380817 10 C s
265 -6.378732 12 C s 333 5.912457 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404567D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.988940 4 C s 183 -13.984589 8 C s
304 -11.487575 14 C s 362 11.490038 16 C s
90 -8.307694 4 C s 187 8.306613 8 C s
125 -7.126344 6 C s 154 7.109321 7 C s
300 -6.817575 14 C s 358 6.793039 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418865D+00
MO Center= 8.3D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.758396 4 C s 183 5.695547 8 C s
329 5.228042 15 C s 47 -5.096181 2 C s
51 -3.457172 2 C s 129 3.036775 6 C s
158 3.031485 7 C s 332 -3.039552 15 C pz
154 -2.825031 7 C s 125 -2.666396 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419843D+00
MO Center= 8.0D-01, -1.3D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.668452 6 C s 154 -10.624940 7 C s
186 4.863306 8 C pz 88 4.832053 4 C py
183 -4.623230 8 C s 86 4.548041 4 C s
155 -3.194557 7 C px 126 3.154419 6 C px
222 3.033052 10 C s 261 -3.046530 12 C s
Vector 242 Occ=0.000000D+00 E= 1.433763D+00
MO Center= 5.3D-01, -9.1D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.569845 10 C s 261 -10.565985 12 C s
86 -6.345472 4 C s 183 6.359299 8 C s
125 -5.738782 6 C s 154 5.715746 7 C s
88 -5.284289 4 C py 300 5.169730 14 C s
358 -5.183690 16 C s 186 -5.054457 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437446D+00
MO Center= 7.5D-01, -7.6D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.515256 1 Cl s 52 6.220021 2 C px
125 4.631497 6 C s 154 4.649500 7 C s
329 -4.040141 15 C s 226 -3.635209 10 C s
265 -3.623792 12 C s 300 3.370257 14 C s
358 3.356979 16 C s 129 2.269147 6 C s
Vector 244 Occ=0.000000D+00 E= 1.440186D+00
MO Center= 5.6D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.975382 2 C s 125 -5.999813 6 C s
154 -5.995619 7 C s 300 4.416582 14 C s
358 4.410759 16 C s 329 -3.144584 15 C s
43 3.087911 2 C s 47 -3.011305 2 C s
89 2.768179 4 C pz 451 2.528009 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451168D+00
MO Center= 7.7D-01, -5.4D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.103111 15 C s 86 11.319186 4 C s
183 11.326290 8 C s 47 -5.727913 2 C s
334 -5.333055 15 C px 222 -5.197977 10 C s
261 -5.213276 12 C s 226 4.954934 10 C s
265 4.955116 12 C s 330 -4.315397 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452217D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.880474 14 C s 358 8.853440 16 C s
125 8.354270 6 C s 154 -8.372227 7 C s
157 4.216363 7 C pz 127 3.964199 6 C py
87 3.475301 4 C px 184 -3.442768 8 C px
222 -3.258173 10 C s 261 3.200652 12 C s
Vector 247 Occ=0.000000D+00 E= 1.463556D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.609996 12 C px 227 6.518831 10 C px
92 5.761861 4 C py 190 5.683312 8 C pz
365 5.595904 16 C pz 125 5.450042 6 C s
154 -5.453603 7 C s 306 5.248284 14 C py
90 4.437037 4 C s 187 -4.436111 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474315D+00
MO Center= 3.2D-01, -5.2D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.760571 6 C s 154 -9.745949 7 C s
159 -7.544948 7 C px 130 7.444239 6 C px
91 -5.483368 4 C px 188 5.409409 8 C px
228 -4.289760 10 C py 268 -4.195595 12 C pz
380 -3.679158 17 H s 400 3.673261 19 H s
Vector 249 Occ=0.000000D+00 E= 1.478782D+00
MO Center= 8.1D-01, -1.6D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.797221 2 C s 333 9.791228 15 C s
52 -6.842277 2 C px 22 -5.848705 1 Cl s
154 5.573881 7 C s 125 5.513332 6 C s
222 -5.052470 10 C s 261 -5.033889 12 C s
329 -4.857853 15 C s 334 -4.514939 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488876D+00
MO Center= 4.0D-01, -1.6D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.670316 2 C s 333 12.612344 15 C s
226 -11.691667 10 C s 265 -11.691156 12 C s
47 11.172762 2 C s 329 8.967284 15 C s
22 -5.431885 1 Cl s 54 4.309852 2 C pz
222 -4.259266 10 C s 261 -4.250973 12 C s
Vector 251 Occ=0.000000D+00 E= 1.494698D+00
MO Center= 3.9D-01, -5.2D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.914770 6 C s 154 -25.903327 7 C s
222 16.165517 10 C s 261 -16.170505 12 C s
300 -14.937543 14 C s 358 14.912571 16 C s
121 -6.370917 6 C s 150 6.364355 7 C s
296 4.922307 14 C s 354 -4.914079 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495277D+00
MO Center= 6.0D-01, -1.2D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.442125 4 C s 183 14.472313 8 C s
222 -11.030065 10 C s 261 -10.945356 12 C s
47 -10.536949 2 C s 129 -7.258167 6 C s
158 -7.262728 7 C s 51 7.151827 2 C s
329 -3.638219 15 C s 333 3.571093 15 C s
Vector 253 Occ=0.000000D+00 E= 1.502511D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.416628 10 C s 261 -16.441407 12 C s
125 9.486784 6 C s 154 -9.464118 7 C s
86 9.056280 4 C s 183 -8.958338 8 C s
304 -8.534385 14 C s 362 8.554261 16 C s
224 -6.260590 10 C py 264 -6.052803 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504845D+00
MO Center= 8.7D-01, -3.0D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.087650 2 C s 22 -8.142990 1 Cl s
226 -7.947568 10 C s 265 -7.942378 12 C s
333 7.345366 15 C s 90 6.130766 4 C s
187 6.129861 8 C s 129 -5.784694 6 C s
158 -5.779333 7 C s 47 -5.166182 2 C s
Vector 255 Occ=0.000000D+00 E= 1.517081D+00
MO Center= 3.8D-01, -1.3D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.473835 15 C s 300 -10.081884 14 C s
358 -10.097023 16 C s 222 9.438003 10 C s
261 9.483902 12 C s 329 7.738975 15 C s
266 -4.055160 12 C px 227 -4.017208 10 C px
52 -3.870971 2 C px 304 3.724674 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518543D+00
MO Center= 2.8D-01, -3.1D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.629966 10 C s 261 -9.610532 12 C s
262 5.438750 12 C px 223 -5.289961 10 C px
304 -4.963987 14 C s 362 4.975339 16 C s
86 4.596539 4 C s 183 -4.579065 8 C s
159 -3.692969 7 C px 92 -3.639919 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537058D+00
MO Center= 8.0D-01, 1.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.265887 4 C s 183 12.291315 8 C s
300 -8.666848 14 C s 358 -8.680001 16 C s
51 -7.648929 2 C s 47 6.857559 2 C s
329 6.356734 15 C s 22 5.926677 1 Cl s
54 -4.538692 2 C pz 52 4.478473 2 C px
Vector 258 Occ=0.000000D+00 E= 1.551594D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.977427 10 C s 261 -14.919312 12 C s
86 7.202254 4 C s 183 -7.199536 8 C s
304 -6.782905 14 C s 362 6.773710 16 C s
185 3.312361 8 C py 89 3.246835 4 C pz
300 3.188705 14 C s 358 -3.204022 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555321D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.618444 2 C s 226 -11.129023 10 C s
265 -11.123916 12 C s 222 11.019568 10 C s
261 11.062006 12 C s 329 11.036670 15 C s
22 -9.516139 1 Cl s 333 7.220590 15 C s
52 -6.423627 2 C px 268 -6.286032 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560712D+00
MO Center= 6.0D-01, -1.6D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.926549 2 C s 47 8.853836 2 C s
52 7.128580 2 C px 129 -6.353886 6 C s
158 -6.352632 7 C s 226 -6.065523 10 C s
265 -6.070152 12 C s 329 -5.887582 15 C s
90 4.850120 4 C s 187 4.853003 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566198D+00
MO Center= 1.2D+00, -1.6D-03, 5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.602095 10 C s 261 -16.618255 12 C s
125 14.350140 6 C s 154 -14.345608 7 C s
226 -7.279056 10 C s 265 7.288580 12 C s
90 7.040017 4 C s 187 -7.037448 8 C s
300 6.681448 14 C s 358 -6.677122 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574397D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.892087 2 C s 129 -9.709252 6 C s
158 -9.710155 7 C s 333 9.248568 15 C s
334 -9.079923 15 C px 86 -5.874410 4 C s
183 -5.877560 8 C s 47 5.283291 2 C s
22 -5.122815 1 Cl s 125 -4.541781 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590358D+00
MO Center= 5.6D-01, -1.5D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.255627 1 Cl s 86 -8.186414 4 C s
183 -8.198475 8 C s 52 8.122218 2 C px
47 -8.068800 2 C s 333 -6.828142 15 C s
334 6.062378 15 C px 43 4.969644 2 C s
129 4.883960 6 C s 158 4.877177 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597721D+00
MO Center= 1.4D+00, 2.2D-02, 3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.462745 6 C s 154 -8.459891 7 C s
268 -7.023035 12 C pz 228 -6.959276 10 C py
129 -5.051185 6 C s 158 5.047953 7 C s
300 -5.054420 14 C s 358 5.057797 16 C s
90 -4.860658 4 C s 187 4.864881 8 C s
Vector 265 Occ=0.000000D+00 E= 1.609464D+00
MO Center= 3.1D-01, -3.1D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.931192 4 C s 183 -16.920936 8 C s
47 16.269430 2 C s 300 6.650980 14 C s
358 6.654492 16 C s 329 -6.595675 15 C s
88 -4.216060 4 C py 82 4.036732 4 C s
179 4.035040 8 C s 51 -3.842475 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622654D+00
MO Center= 6.1D-01, 4.8D-02, -2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.829677 15 C s 300 -10.986525 14 C s
358 -10.994339 16 C s 125 -7.579988 6 C s
154 -7.584074 7 C s 129 -7.139635 6 C s
158 -7.152740 7 C s 51 6.017041 2 C s
325 -4.081072 15 C s 268 4.043783 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.624086D+00
MO Center= 6.8D-01, -5.5D-02, 9.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.555434 10 C s 261 -12.552927 12 C s
304 -8.650378 14 C s 362 8.651113 16 C s
86 8.196236 4 C s 183 -8.221918 8 C s
125 -3.683144 6 C s 154 3.684588 7 C s
262 3.229230 12 C px 223 -3.179723 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628529D+00
MO Center= -1.0D-01, -3.0D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.310633 8 C py 304 7.299146 14 C s
362 -7.298657 16 C s 93 6.953854 4 C pz
129 6.396895 6 C s 158 -6.378525 7 C s
90 6.054286 4 C s 187 -6.065683 8 C s
226 -6.029548 10 C s 265 6.025758 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638512D+00
MO Center= 6.9D-01, -1.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.951399 4 C s 183 13.945173 8 C s
47 -12.556644 2 C s 333 10.922516 15 C s
226 -6.705125 10 C s 265 -6.707937 12 C s
329 -5.436849 15 C s 51 4.318404 2 C s
43 4.010486 2 C s 48 -3.865849 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655571D+00
MO Center= 2.1D-01, -5.4D-02, 7.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.524869 4 C s 183 -15.543636 8 C s
125 -11.279082 6 C s 154 11.280438 7 C s
222 -9.373979 10 C s 261 9.371690 12 C s
189 -6.277410 8 C py 93 -6.093785 4 C pz
264 4.936381 12 C pz 224 4.383299 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660505D+00
MO Center= 1.5D+00, -4.6D-01, 5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.696847 2 C s 86 -9.398729 4 C s
183 -9.339451 8 C s 22 4.937137 1 Cl s
52 4.809923 2 C px 329 4.521532 15 C s
51 -4.477179 2 C s 129 3.686915 6 C s
158 3.701674 7 C s 333 3.472904 15 C s
Vector 272 Occ=0.000000D+00 E= 1.669154D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.285803 10 C s 261 -28.293771 12 C s
86 22.501761 4 C s 183 -22.503260 8 C s
304 -10.893577 14 C s 362 10.895507 16 C s
224 -6.088157 10 C py 218 -6.030078 10 C s
257 6.031292 12 C s 262 5.915400 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673440D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.701465 15 C s 329 8.885790 15 C s
226 -8.096322 10 C s 265 -8.094901 12 C s
86 7.237376 4 C s 183 7.240535 8 C s
129 4.618367 6 C s 158 4.614643 7 C s
300 -3.906480 14 C s 358 -3.921160 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700562D+00
MO Center= 5.3D-01, 1.6D-02, 7.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.644264 15 C s 47 11.202039 2 C s
358 -10.977363 16 C s 300 -10.859185 14 C s
226 10.769876 10 C s 265 10.814014 12 C s
51 -8.172506 2 C s 125 -7.958550 6 C s
154 -7.939365 7 C s 333 -7.724072 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703497D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.047822 10 C s 261 -28.081717 12 C s
300 15.022550 14 C s 358 -14.931616 16 C s
86 8.308342 4 C s 183 -8.307935 8 C s
268 6.853578 12 C pz 227 -6.061892 10 C px
228 6.075813 10 C py 218 -6.018208 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709252D+00
MO Center= -5.5D-02, -9.1D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.856924 4 C s 183 15.870145 8 C s
329 9.100077 15 C s 22 7.236777 1 Cl s
47 -6.918652 2 C s 52 6.455953 2 C px
333 -4.988420 15 C s 82 -4.013546 4 C s
179 -4.015233 8 C s 325 -3.995381 15 C s
Vector 277 Occ=0.000000D+00 E= 1.730749D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.927664 14 C s 362 -10.930760 16 C s
222 -7.772718 10 C s 261 7.784298 12 C s
90 6.030969 4 C s 187 -6.024242 8 C s
125 4.170380 6 C s 154 -4.168292 7 C s
129 3.718262 6 C s 158 -3.728087 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740653D+00
MO Center= 4.9D-01, -8.0D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.313622 6 C s 154 -11.314413 7 C s
222 -10.832400 10 C s 261 10.815151 12 C s
304 6.917945 14 C s 362 -6.916743 16 C s
86 -5.853059 4 C s 183 5.874234 8 C s
263 4.540312 12 C py 225 4.373989 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782298D+00
MO Center= 3.0D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.788611 2 C s 329 -13.692649 15 C s
183 -11.106738 8 C s 86 -10.642545 4 C s
300 8.494248 14 C s 358 8.194485 16 C s
222 7.977100 10 C s 261 7.640462 12 C s
330 4.633869 15 C px 50 4.376490 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.783005D+00
MO Center= 4.7D-01, -2.2D-02, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.791308 4 C s 183 -26.635601 8 C s
125 -21.560171 6 C s 154 21.609893 7 C s
261 -19.118426 12 C s 222 19.011921 10 C s
358 -17.590815 16 C s 300 17.437941 14 C s
304 -12.438774 14 C s 362 12.457825 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798344D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -19.553421 4 C s 183 -19.493481 8 C s
51 17.910914 2 C s 47 14.579598 2 C s
222 14.471166 10 C s 261 14.530634 12 C s
129 -8.694490 6 C s 158 -8.673240 7 C s
329 -6.174681 15 C s 226 -5.934909 10 C s
Vector 282 Occ=0.000000D+00 E= 1.815345D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.395915 10 C s 265 7.264702 12 C s
86 -6.654743 4 C s 333 -5.836138 15 C s
51 -5.522312 2 C s 183 -5.534933 8 C s
154 5.370287 7 C s 125 5.267585 6 C s
449 2.995587 24 H s 47 2.893735 2 C s
Vector 283 Occ=0.000000D+00 E= 1.815915D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -20.775250 8 C s 86 20.416326 4 C s
222 10.586561 10 C s 261 -10.539649 12 C s
304 -7.452519 14 C s 362 7.453389 16 C s
185 5.757735 8 C py 89 5.423431 4 C pz
179 5.193258 8 C s 82 -5.071586 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825202D+00
MO Center= 5.5D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.087404 4 C s 183 -38.063385 8 C s
125 -20.595951 6 C s 154 20.586844 7 C s
222 18.918478 10 C s 261 -18.935601 12 C s
304 -15.704043 14 C s 362 15.700341 16 C s
82 -10.503036 4 C s 179 10.496119 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844111D+00
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.575574 16 C s 300 9.291548 14 C s
183 -6.893116 8 C s 86 -6.597951 4 C s
329 -6.541787 15 C s 154 6.026703 7 C s
125 5.736110 6 C s 354 -4.093757 16 C s
296 -4.052697 14 C s 301 -3.747868 14 C px
Vector 286 Occ=0.000000D+00 E= 1.844676D+00
MO Center= 6.6D-01, -1.3D-02, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.854345 10 C s 261 -33.935206 12 C s
218 -11.764698 10 C s 257 11.798403 12 C s
264 -9.334116 12 C pz 224 -9.005285 10 C py
86 -7.860562 4 C s 241 -7.898005 10 C dzz
278 7.720944 12 C dyy 280 7.704779 12 C dzz
Vector 287 Occ=0.000000D+00 E= 1.854719D+00
MO Center= -1.0D-01, 1.5D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.215794 10 C s 261 22.141958 12 C s
47 15.188759 2 C s 86 -13.580224 4 C s
183 -13.589803 8 C s 300 -9.803658 14 C s
358 -9.820516 16 C s 6 9.106002 1 Cl s
218 -7.838067 10 C s 257 -7.815563 12 C s
Vector 288 Occ=0.000000D+00 E= 1.901327D+00
MO Center= 9.6D-01, -9.3D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.755117 15 C s 47 14.051351 2 C s
300 -13.930734 14 C s 358 -13.792780 16 C s
86 -9.917595 4 C s 183 -9.951831 8 C s
51 -9.346864 2 C s 154 6.313917 7 C s
125 6.152762 6 C s 6 5.488634 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904144D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.443310 10 C s 261 -21.472877 12 C s
125 15.782997 6 C s 154 -15.715417 7 C s
358 -15.667534 16 C s 300 15.570143 14 C s
296 -5.736579 14 C s 354 5.757293 16 C s
121 -5.358125 6 C s 257 5.383599 12 C s
Vector 290 Occ=0.000000D+00 E= 1.933198D+00
MO Center= 2.6D-01, 9.0D-02, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.041103 15 C s 300 -18.218808 14 C s
358 -18.226195 16 C s 51 11.626924 2 C s
47 11.094109 2 C s 226 -8.922179 10 C s
265 -8.921013 12 C s 325 -8.858888 15 C s
6 -7.979073 1 Cl s 222 6.386062 10 C s
Vector 291 Occ=0.000000D+00 E= 1.960082D+00
MO Center= 8.4D-01, -3.8D-02, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.773940 10 C s 261 -34.786841 12 C s
86 12.907589 4 C s 183 -12.902488 8 C s
304 -11.590448 14 C s 362 11.587615 16 C s
218 -8.977104 10 C s 257 8.981220 12 C s
224 -7.518328 10 C py 264 -7.197467 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986678D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 29.100675 4 C s 183 29.097642 8 C s
47 -15.168412 2 C s 6 11.328712 1 Cl s
329 10.815877 15 C s 82 -10.382161 4 C s
179 -10.379738 8 C s 185 -6.788907 8 C py
200 -6.680689 8 C dyy 105 -6.553278 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003515D+00
MO Center= 4.3D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.144734 10 C s 261 -21.158059 12 C s
125 17.595263 6 C s 154 -17.602365 7 C s
300 9.981853 14 C s 358 -9.982288 16 C s
86 -9.749030 4 C s 183 9.793391 8 C s
224 -5.679648 10 C py 264 -5.563250 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017011D+00
MO Center= -8.9D-02, -5.6D-02, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.469369 4 C s 183 35.464109 8 C s
47 -13.390439 2 C s 82 -12.316399 4 C s
179 -12.314334 8 C s 222 -11.355884 10 C s
261 -11.312021 12 C s 185 -9.889086 8 C py
89 9.290068 4 C pz 125 -9.106771 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041574D+00
MO Center= 5.5D-02, -6.7D-02, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.006659 10 C s 261 -16.993132 12 C s
86 16.314665 4 C s 183 -16.346028 8 C s
304 -7.540614 14 C s 362 7.540395 16 C s
125 -7.399386 6 C s 154 7.406823 7 C s
185 6.202216 8 C py 89 5.848413 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087485D+00
MO Center= 4.9D-01, -9.4D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.141896 10 C s 261 19.185529 12 C s
226 -10.231541 10 C s 265 -10.238823 12 C s
218 -8.940265 10 C s 257 -8.948687 12 C s
51 7.328832 2 C s 22 6.363445 1 Cl s
280 -6.077248 12 C dzz 6 -5.959062 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126494D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.171236 4 C s 183 -45.155250 8 C s
125 -35.326681 6 C s 154 35.321897 7 C s
222 27.977845 10 C s 261 -27.966398 12 C s
304 -19.718564 14 C s 362 19.719604 16 C s
185 12.302431 8 C py 89 12.029183 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187332D+00
MO Center= 3.1D-01, -7.5D-02, 9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.819759 6 C s 154 -9.819142 7 C s
300 9.012400 14 C s 358 -9.008347 16 C s
107 5.272619 5 H s 204 -5.272655 9 H s
200 4.167412 8 C dyy 222 4.129365 10 C s
261 -4.136699 12 C s 243 3.849279 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416611D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.019903 4 C s 183 -10.018328 8 C s
222 6.672743 10 C s 261 -6.674043 12 C s
125 -3.568033 6 C s 154 3.568566 7 C s
185 3.489333 8 C py 304 -3.394710 14 C s
362 3.394669 16 C s 89 3.346408 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452756D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.800056 2 C s 51 -3.710497 2 C s
86 -2.684944 4 C s 183 -2.683418 8 C s
70 -2.637373 3 H s 22 2.613459 1 Cl s
54 -2.376378 2 C pz 43 -2.302803 2 C s
53 2.127250 2 C py 48 1.799236 2 C px
Vector 301 Occ=0.000000D+00 E= 2.508925D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.150001 2 C s 125 -4.051781 6 C s
154 -4.052561 7 C s 86 3.571221 4 C s
183 3.573490 8 C s 129 -2.437632 6 C s
158 -2.437090 7 C s 47 2.279307 2 C s
52 2.047789 2 C px 30 1.799358 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537833D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.460612 10 C s 261 -12.460894 12 C s
86 10.951018 4 C s 183 -10.950169 8 C s
125 5.820713 6 C s 154 -5.821003 7 C s
90 3.736740 4 C s 187 -3.736453 8 C s
129 3.506578 6 C s 158 -3.508133 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589656D+00
MO Center= -2.4D+00, 4.8D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.721359 1 Cl s 52 7.714839 2 C px
129 4.705891 6 C s 158 4.705955 7 C s
51 -4.519865 2 C s 90 -2.938764 4 C s
187 -2.938603 8 C s 226 -2.658135 10 C s
265 -2.658142 12 C s 93 -2.204730 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667330D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.116584 4 C s 183 -8.116365 8 C s
185 3.604037 8 C py 89 3.496920 4 C pz
82 -2.888176 4 C s 179 2.887871 8 C s
304 -2.689765 14 C s 362 2.689569 16 C s
125 -1.980287 6 C s 154 1.981297 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736698D+00
MO Center= -1.6D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.515602 2 C s 51 5.609715 2 C s
333 5.427742 15 C s 86 -5.101258 4 C s
183 -5.100587 8 C s 226 -4.864530 10 C s
265 -4.865127 12 C s 22 -4.155873 1 Cl s
43 -3.364459 2 C s 50 2.953897 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814007D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.704948 1 Cl s 48 3.828657 2 C px
47 3.749312 2 C s 86 -2.179150 4 C s
183 -2.178911 8 C s 61 -1.809928 2 C dxx
43 -1.754720 2 C s 333 -1.618575 15 C s
16 1.539576 1 Cl px 19 1.470514 1 Cl px
Vector 307 Occ=0.000000D+00 E= 2.829736D+00
MO Center= -7.4D-02, -1.3D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.178521 2 C s 86 -5.788979 4 C s
183 -5.792081 8 C s 329 4.267207 15 C s
6 -3.683322 1 Cl s 125 3.506186 6 C s
154 3.507589 7 C s 300 -3.151446 14 C s
358 -3.152614 16 C s 129 -2.519286 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867626D+00
MO Center= 1.4D-01, 6.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.617506 10 C s 261 -9.617603 12 C s
300 4.673969 14 C s 358 -4.673234 16 C s
304 -3.657199 14 C s 362 3.656867 16 C s
86 3.260544 4 C s 183 -3.263696 8 C s
125 1.876527 6 C s 154 -1.874877 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872912D+00
MO Center= 3.0D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.884411 15 C s 129 -3.511347 6 C s
158 -3.511379 7 C s 86 3.290755 4 C s
183 3.285283 8 C s 222 -2.980086 10 C s
261 -2.990191 12 C s 22 -2.593077 1 Cl s
52 -2.258902 2 C px 51 2.142833 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896982D+00
MO Center= 1.4D+00, -2.2D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.846142 2 C s 329 -5.395812 15 C s
333 5.083721 15 C s 226 -4.117785 10 C s
265 -4.117767 12 C s 6 -2.666723 1 Cl s
22 -2.490612 1 Cl s 68 2.404536 3 H s
449 2.135413 24 H s 50 1.753796 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916785D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.972665 14 C s 358 -2.972530 16 C s
86 -2.643038 4 C s 183 2.645273 8 C s
381 -1.932691 17 H s 401 1.932239 19 H s
185 -1.600524 8 C py 89 -1.546835 4 C pz
125 1.493359 6 C s 154 -1.495686 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931641D+00
MO Center= 6.5D-01, -3.8D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.903482 4 C s 183 8.907725 8 C s
47 -5.193607 2 C s 329 4.091059 15 C s
125 -2.723271 6 C s 154 -2.726436 7 C s
222 -2.624558 10 C s 261 -2.619007 12 C s
333 -2.263888 15 C s 82 -2.079250 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975557D+00
MO Center= 8.7D-01, 2.9D-02, 2.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.995077 14 C s 358 -3.986445 16 C s
304 -2.660417 14 C s 362 2.657927 16 C s
267 -2.462748 12 C py 229 -2.381012 10 C pz
90 -2.354355 4 C s 187 2.355684 8 C s
222 -2.277924 10 C s 261 2.270280 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978056D+00
MO Center= 5.3D-01, -2.0D-02, 4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.843266 2 C s 333 2.754120 15 C s
48 2.443543 2 C px 222 2.241351 10 C s
261 2.245470 12 C s 68 -2.035448 3 H s
439 1.717234 23 H s 6 1.527026 1 Cl s
449 1.443427 24 H s 226 -1.368513 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007377D+00
MO Center= 9.2D-01, 3.6D-02, -9.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.683967 14 C s 358 7.687736 16 C s
222 -5.827425 10 C s 261 -5.829051 12 C s
86 5.639442 4 C s 183 5.642602 8 C s
51 3.659279 2 C s 329 -3.316880 15 C s
129 -2.809741 6 C s 158 -2.809526 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044465D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.384418 2 C s 86 -5.368721 4 C s
183 -5.394806 8 C s 333 -5.277972 15 C s
329 -3.882704 15 C s 222 3.329861 10 C s
261 3.331503 12 C s 449 -2.923891 24 H s
419 2.850138 21 H s 459 2.855370 25 H s
Vector 317 Occ=0.000000D+00 E= 3.059888D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.444808 4 C s 183 -8.440153 8 C s
125 -7.070647 6 C s 154 7.068162 7 C s
304 -4.930027 14 C s 362 4.932123 16 C s
222 -2.752593 10 C s 261 2.748733 12 C s
89 2.441837 4 C pz 185 2.388797 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083945D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.187274 4 C s 183 8.175248 8 C s
51 7.281396 2 C s 329 6.167943 15 C s
222 -5.476918 10 C s 261 -5.475550 12 C s
226 -4.341943 10 C s 265 -4.344391 12 C s
330 -4.017764 15 C px 333 3.814309 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101060D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.661529 14 C s 358 7.659863 16 C s
329 -6.868575 15 C s 222 -5.113530 10 C s
261 -5.115408 12 C s 86 4.171884 4 C s
183 4.171409 8 C s 301 -2.093260 14 C px
359 -2.054064 16 C px 129 -1.811270 6 C s
Vector 320 Occ=0.000000D+00 E= 3.130220D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.205047 14 C s 358 -4.184718 16 C s
126 -3.538325 6 C px 155 3.526981 7 C px
379 2.603138 17 H s 399 -2.592280 19 H s
183 2.383071 8 C s 86 -2.342297 4 C s
225 1.978533 10 C pz 263 1.887818 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132084D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.964345 2 C s 86 -4.897832 4 C s
183 -4.885850 8 C s 329 3.807730 15 C s
22 -3.248579 1 Cl s 129 -2.897433 6 C s
158 -2.910920 7 C s 358 -2.763493 16 C s
90 2.728012 4 C s 300 -2.731539 14 C s
Vector 322 Occ=0.000000D+00 E= 3.154792D+00
MO Center= 5.5D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.158683 4 C s 183 -5.152868 8 C s
125 -4.699450 6 C s 154 4.700022 7 C s
222 4.184591 10 C s 261 -4.185326 12 C s
243 -2.682767 11 H s 282 2.683567 13 H s
389 2.643414 18 H s 409 -2.643631 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178850D+00
MO Center= 1.1D+00, -4.3D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.615102 2 C s 329 8.470237 15 C s
333 5.938938 15 C s 22 -5.063120 1 Cl s
222 -4.186096 10 C s 261 -4.180746 12 C s
129 -4.030223 6 C s 158 -4.027632 7 C s
226 -3.764301 10 C s 265 -3.767506 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194472D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.669699 6 C s 154 -4.674213 7 C s
300 4.529083 14 C s 358 -4.541405 16 C s
302 4.464359 14 C py 361 4.390329 16 C pz
429 3.931293 22 H s 469 -3.929784 26 H s
86 -3.720774 4 C s 183 3.724230 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218198D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.643198 2 C s 226 -3.253003 10 C s
265 -3.253153 12 C s 22 -3.083571 1 Cl s
86 -3.087710 4 C s 183 -3.082457 8 C s
68 2.750718 3 H s 47 2.638662 2 C s
90 2.582056 4 C s 187 2.581841 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235218D+00
MO Center= 2.4D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.584665 6 C s 154 -6.579086 7 C s
86 -3.538561 4 C s 183 3.537886 8 C s
300 2.342538 14 C s 358 -2.337251 16 C s
157 2.286515 7 C pz 222 -2.282276 10 C s
261 2.281035 12 C s 127 2.177924 6 C py
Vector 327 Occ=0.000000D+00 E= 3.261225D+00
MO Center= 6.7D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.860863 14 C s 358 5.860294 16 C s
125 4.894775 6 C s 154 4.897685 7 C s
22 4.166827 1 Cl s 86 -3.733880 4 C s
183 -3.733300 8 C s 107 -3.097100 5 H s
204 -3.094442 9 H s 89 -2.845484 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.302527D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.373681 4 C s 183 2.384239 8 C s
300 -2.296261 14 C s 358 -2.297034 16 C s
107 2.090335 5 H s 204 2.095031 9 H s
47 2.064525 2 C s 51 2.014698 2 C s
82 -1.860439 4 C s 179 -1.864264 8 C s
Vector 329 Occ=0.000000D+00 E= 3.307354D+00
MO Center= 5.1D-01, -2.7D-02, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.509372 4 C s 183 7.490177 8 C s
222 -6.272487 10 C s 261 -6.273553 12 C s
51 6.009999 2 C s 300 4.619657 14 C s
358 4.624011 16 C s 47 -4.321895 2 C s
226 -4.289559 10 C s 265 -4.288684 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318851D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.360160 4 C s 183 -9.367305 8 C s
125 -8.848176 6 C s 154 8.847051 7 C s
185 4.297192 8 C py 89 4.129757 4 C pz
155 3.484363 7 C px 126 -3.406200 6 C px
300 -2.897643 14 C s 358 2.892565 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341220D+00
MO Center= -7.8D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.390016 10 C s 261 -8.393286 12 C s
86 7.606106 4 C s 183 -7.600686 8 C s
264 -4.992842 12 C pz 224 -4.735079 10 C py
304 -4.621761 14 C s 362 4.622223 16 C s
389 4.634168 18 H s 409 -4.631271 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364138D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.907719 10 C s 265 5.909484 12 C s
51 -5.030923 2 C s 333 -4.392203 15 C s
47 -4.065778 2 C s 222 3.926848 10 C s
261 3.923179 12 C s 329 -2.576148 15 C s
439 -2.217096 23 H s 300 -2.198394 14 C s
Vector 333 Occ=0.000000D+00 E= 3.382614D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.083518 15 C s 47 5.632313 2 C s
300 -5.107664 14 C s 358 -5.109900 16 C s
125 2.804779 6 C s 154 2.801298 7 C s
86 -2.740265 4 C s 183 -2.743200 8 C s
222 2.333016 10 C s 261 2.328244 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393189D+00
MO Center= 9.5D-01, -4.6D-02, 9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.685214 10 C s 261 -4.695496 12 C s
264 -4.527447 12 C pz 224 -4.249277 10 C py
243 3.730820 11 H s 282 -3.733411 13 H s
304 -3.062003 14 C s 362 3.060739 16 C s
125 2.549833 6 C s 154 -2.550113 7 C s
Vector 335 Occ=0.000000D+00 E= 3.398007D+00
MO Center= 4.9D-01, -2.9D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.694578 15 C s 439 2.415161 23 H s
47 2.318972 2 C s 154 2.177919 7 C s
125 2.158180 6 C s 330 -2.084428 15 C px
243 -1.819433 11 H s 409 1.820756 20 H s
282 -1.807888 13 H s 389 1.815442 18 H s
Vector 336 Occ=0.000000D+00 E= 3.414442D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.366319 4 C s 183 -16.366639 8 C s
222 12.549277 10 C s 261 -12.547487 12 C s
125 -9.990329 6 C s 154 9.988292 7 C s
304 -7.246068 14 C s 362 7.247551 16 C s
185 6.408406 8 C py 89 6.231432 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.443023D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.087927 15 C s 449 -2.596636 24 H s
300 -2.115652 14 C s 358 -2.113565 16 C s
330 -2.032103 15 C px 68 -1.972673 3 H s
261 1.674449 12 C s 222 1.664999 10 C s
334 1.246668 15 C px 305 -1.213017 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448819D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.232599 15 C s 300 -4.290670 14 C s
358 -4.305266 16 C s 47 3.111595 2 C s
451 -2.354273 24 H s 51 -2.338168 2 C s
334 -2.019184 15 C px 303 -1.976292 14 C pz
360 1.926620 16 C py 332 -1.865877 15 C pz
Vector 339 Occ=0.000000D+00 E= 3.453238D+00
MO Center= 5.1D-01, -1.4D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.126529 4 C s 183 -3.119978 8 C s
185 2.833902 8 C py 300 2.712343 14 C s
358 -2.686330 16 C s 261 -2.640674 12 C s
222 2.624409 10 C s 89 2.576151 4 C pz
107 2.477772 5 H s 204 -2.478662 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469586D+00
MO Center= -5.4D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.684056 2 C s 47 4.376430 2 C s
226 -4.274350 10 C s 265 -4.270609 12 C s
333 2.608981 15 C s 222 -2.432479 10 C s
261 -2.440614 12 C s 87 1.810826 4 C px
184 1.791196 8 C px 262 1.766767 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472818D+00
MO Center= 1.1D+00, -1.3D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.679159 10 C s 261 -9.680402 12 C s
86 6.267263 4 C s 183 -6.263872 8 C s
300 4.624107 14 C s 358 -4.618176 16 C s
224 -3.571348 10 C py 264 -3.586157 12 C pz
125 -3.141111 6 C s 154 3.139703 7 C s
Vector 342 Occ=0.000000D+00 E= 3.493878D+00
MO Center= 3.4D-01, -3.3D-04, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.462212 2 C s 226 -4.777020 10 C s
265 -4.774940 12 C s 47 -4.151467 2 C s
333 3.786263 15 C s 329 3.111334 15 C s
129 -3.023159 6 C s 158 -3.025546 7 C s
22 -2.743560 1 Cl s 90 2.752276 4 C s
Vector 343 Occ=0.000000D+00 E= 3.518812D+00
MO Center= 9.9D-01, -2.3D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.546591 4 C s 183 -19.536197 8 C s
222 13.043327 10 C s 261 -13.046817 12 C s
125 -11.792592 6 C s 154 11.787678 7 C s
304 -8.951763 14 C s 362 8.954570 16 C s
300 -6.450889 14 C s 358 6.437867 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536424D+00
MO Center= -1.6D-01, 6.6D-03, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.072515 4 C s 183 -6.065053 8 C s
125 -5.747072 6 C s 154 5.744820 7 C s
222 3.181874 10 C s 261 -3.185363 12 C s
88 2.561579 4 C py 127 -2.512773 6 C py
186 2.479928 8 C pz 93 2.329094 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.539113D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.776932 8 C s 86 5.720679 4 C s
300 -4.440954 14 C s 358 -4.455138 16 C s
51 -3.391852 2 C s 226 3.340016 10 C s
265 3.333668 12 C s 185 -3.210920 8 C py
52 -3.159790 2 C px 266 -3.095235 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554507D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.262114 15 C s 86 4.385581 4 C s
183 4.368980 8 C s 300 -3.767149 14 C s
358 -3.765450 16 C s 47 -3.570293 2 C s
125 -3.269143 6 C s 154 -3.260857 7 C s
51 2.179997 2 C s 185 -1.871061 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578611D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.448702 4 C s 183 6.479423 8 C s
329 4.954183 15 C s 300 -2.902109 14 C s
358 -2.900091 16 C s 47 -2.605082 2 C s
82 -2.247377 4 C s 179 -2.254019 8 C s
52 2.064314 2 C px 379 2.046322 17 H s
Vector 348 Occ=0.000000D+00 E= 3.592602D+00
MO Center= 1.0D+00, 1.2D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.406852 4 C s 183 -14.406777 8 C s
222 11.092957 10 C s 261 -11.095291 12 C s
304 -5.933904 14 C s 362 5.935336 16 C s
125 -5.641465 6 C s 154 5.646867 7 C s
129 4.287651 6 C s 158 -4.279577 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599634D+00
MO Center= 1.4D+00, -1.8D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.304953 4 C s 183 -10.294331 8 C s
222 8.689139 10 C s 261 -8.682367 12 C s
304 -5.361204 14 C s 362 5.358407 16 C s
185 4.138607 8 C py 89 3.950349 4 C pz
125 -3.087313 6 C s 154 3.080157 7 C s
Vector 350 Occ=0.000000D+00 E= 3.604564D+00
MO Center= -3.6D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.594832 2 C s 226 -5.048166 10 C s
265 -5.055342 12 C s 129 -4.750181 6 C s
158 -4.746663 7 C s 333 3.086929 15 C s
186 2.332616 8 C pz 88 -2.194454 4 C py
90 2.192207 4 C s 187 2.190291 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621203D+00
MO Center= -1.7D-01, 5.7D-02, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.174677 10 C s 261 -3.167361 12 C s
125 -2.631196 6 C s 154 2.624218 7 C s
93 -2.253501 4 C pz 184 2.210193 8 C px
87 -2.151552 4 C px 88 -2.146275 4 C py
186 -2.148013 8 C pz 189 -2.143606 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645205D+00
MO Center= 8.0D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.406903 12 C s 222 5.280448 10 C s
300 4.399724 14 C s 358 -4.256041 16 C s
125 2.227133 6 C s 154 -2.107246 7 C s
183 -2.049352 8 C s 429 -2.051204 22 H s
469 2.044441 26 H s 86 1.672927 4 C s
Vector 353 Occ=0.000000D+00 E= 3.645611D+00
MO Center= 3.4D-01, -7.2D-02, 8.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.389036 4 C s 183 -7.288347 8 C s
47 7.185124 2 C s 51 -6.877826 2 C s
329 -5.942086 15 C s 358 2.984625 16 C s
300 2.762256 14 C s 330 2.675152 15 C px
222 -2.583456 10 C s 226 2.508768 10 C s
Vector 354 Occ=0.000000D+00 E= 3.656049D+00
MO Center= 3.6D-01, -3.3D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.580753 4 C s 183 -14.601465 8 C s
125 -10.617694 6 C s 154 10.620252 7 C s
185 5.803216 8 C py 89 5.663390 4 C pz
129 5.240992 6 C s 158 -5.236168 7 C s
82 -3.581692 4 C s 179 3.588702 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665452D+00
MO Center= 4.6D-01, -8.9D-03, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.461108 4 C s 183 6.427540 8 C s
300 5.640823 14 C s 358 5.640937 16 C s
329 -4.946972 15 C s 222 -4.455521 10 C s
261 -4.456876 12 C s 82 -3.122383 4 C s
179 -3.114371 8 C s 185 -3.044113 8 C py
Vector 356 Occ=0.000000D+00 E= 3.666885D+00
MO Center= 7.1D-01, -7.8D-03, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.681128 2 C s 86 -9.419239 4 C s
183 -9.393457 8 C s 222 7.973217 10 C s
261 7.978911 12 C s 51 -3.404949 2 C s
129 3.217709 6 C s 158 3.225719 7 C s
88 -3.194197 4 C py 186 2.837141 8 C pz
Vector 357 Occ=0.000000D+00 E= 3.679428D+00
MO Center= 1.7D-01, -3.6D-02, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.821883 4 C s 183 -6.810772 8 C s
49 2.202299 2 C py 88 2.038514 4 C py
50 1.928112 2 C pz 186 1.916718 8 C pz
222 -1.695046 10 C s 261 1.700741 12 C s
156 1.462755 7 C py 128 1.432286 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692429D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.695431 10 C s 261 -7.683943 12 C s
304 -3.570735 14 C s 362 3.571993 16 C s
300 3.130608 14 C s 358 -3.135179 16 C s
125 -2.984901 6 C s 154 2.987528 7 C s
183 -2.858320 8 C s 86 2.833499 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697231D+00
MO Center= 1.4D+00, -3.0D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.798334 10 C s 261 -8.731140 12 C s
86 -5.658127 4 C s 183 5.059830 8 C s
358 -4.969740 16 C s 300 4.863777 14 C s
264 -4.686468 12 C pz 224 -4.577023 10 C py
125 4.148604 6 C s 154 -4.035528 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697598D+00
MO Center= 6.0D-01, -2.6D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.156261 8 C s 86 11.888292 4 C s
47 -9.506463 2 C s 329 -7.059076 15 C s
51 -4.225502 2 C s 185 -4.209023 8 C py
226 3.949686 10 C s 265 3.968806 12 C s
89 3.708040 4 C pz 88 3.431702 4 C py
Vector 361 Occ=0.000000D+00 E= 3.708200D+00
MO Center= 4.5D-01, 6.5D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.570467 4 C s 183 7.566826 8 C s
51 7.376176 2 C s 222 -5.623118 10 C s
261 -5.624490 12 C s 329 4.680472 15 C s
333 4.035353 15 C s 82 -3.164537 4 C s
179 -3.163827 8 C s 330 -2.842024 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724883D+00
MO Center= 1.3D+00, -7.2D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.098104 10 C s 261 3.101430 12 C s
330 2.654910 15 C px 218 -2.413763 10 C s
257 -2.414354 12 C s 47 -2.235325 2 C s
243 2.199541 11 H s 282 2.198810 13 H s
359 -2.143613 16 C px 51 2.120034 2 C s
Vector 363 Occ=0.000000D+00 E= 3.738699D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.300890 4 C s 183 -6.319429 8 C s
125 4.851333 6 C s 154 -4.841498 7 C s
222 4.467011 10 C s 261 -4.460029 12 C s
223 -3.717630 10 C px 262 3.724587 12 C px
419 1.925799 21 H s 459 -1.923396 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753963D+00
MO Center= 1.2D+00, -2.4D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.469158 4 C s 183 14.470620 8 C s
222 -8.287676 10 C s 261 -8.285494 12 C s
125 -6.232480 6 C s 154 -6.245146 7 C s
329 6.101697 15 C s 47 -5.966320 2 C s
185 -5.769202 8 C py 89 5.565846 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774828D+00
MO Center= 3.7D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.283629 4 C s 183 -18.270085 8 C s
222 15.548826 10 C s 261 -15.555269 12 C s
125 -9.165892 6 C s 154 9.161382 7 C s
304 -9.188999 14 C s 362 9.187321 16 C s
185 6.230912 8 C py 89 5.840710 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782421D+00
MO Center= 7.6D-01, 3.7D-02, -1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.387340 2 C s 129 -2.673821 6 C s
158 -2.663755 7 C s 183 2.263103 8 C s
86 2.215113 4 C s 47 2.178051 2 C s
268 -2.118196 12 C pz 65 -2.054508 2 C dyz
228 2.036329 10 C py 22 -1.815443 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.798144D+00
MO Center= 4.1D-01, -8.9D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.478763 2 C s 86 4.331776 4 C s
183 4.321662 8 C s 329 3.919407 15 C s
222 -3.658212 10 C s 261 -3.665351 12 C s
300 -2.731432 14 C s 358 -2.733921 16 C s
89 2.268713 4 C pz 52 -2.256106 2 C px
Vector 368 Occ=0.000000D+00 E= 3.812437D+00
MO Center= 9.2D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.402326 6 C s 154 6.403913 7 C s
86 6.004769 4 C s 183 -6.005879 8 C s
155 3.359841 7 C px 126 -3.296630 6 C px
304 -2.569093 14 C s 362 2.567233 16 C s
222 2.371523 10 C s 261 -2.370668 12 C s
Vector 369 Occ=0.000000D+00 E= 3.827094D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.262737 4 C s 183 5.273681 8 C s
329 -4.304875 15 C s 300 2.783027 14 C s
358 2.783190 16 C s 52 2.686964 2 C px
22 2.420009 1 Cl s 218 -2.030696 10 C s
257 -2.032117 12 C s 330 1.805494 15 C px
Vector 370 Occ=0.000000D+00 E= 3.856005D+00
MO Center= 8.5D-02, -2.2D-02, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.773469 2 C s 226 -4.124408 10 C s
265 -4.125181 12 C s 333 3.334320 15 C s
51 2.993146 2 C s 50 2.358232 2 C pz
86 -2.346515 4 C s 183 -2.329049 8 C s
49 -2.069569 2 C py 185 1.886286 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867343D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.703105 4 C s 183 -3.698615 8 C s
222 3.269147 10 C s 261 -3.275910 12 C s
304 -2.046391 14 C s 362 2.046394 16 C s
121 1.662991 6 C s 150 -1.664923 7 C s
389 -1.617600 18 H s 409 1.617973 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876605D+00
MO Center= 6.3D-01, -2.9D-02, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.944275 4 C s 183 -4.947723 8 C s
300 -2.722842 14 C s 358 2.721279 16 C s
222 -2.512424 10 C s 261 2.511681 12 C s
125 -2.489764 6 C s 154 2.490661 7 C s
304 -2.382307 14 C s 362 2.383051 16 C s
Vector 373 Occ=0.000000D+00 E= 3.886025D+00
MO Center= 5.0D-01, -9.7D-03, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.082534 6 C s 154 -3.074640 7 C s
155 -2.431349 7 C px 126 2.408765 6 C px
261 2.288160 12 C s 222 -2.250797 10 C s
183 -2.062144 8 C s 379 -2.007737 17 H s
399 2.014278 19 H s 86 1.993065 4 C s
Vector 374 Occ=0.000000D+00 E= 3.890480D+00
MO Center= 2.1D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.460994 4 C s 183 10.448488 8 C s
47 -6.608489 2 C s 226 5.457571 10 C s
265 5.464519 12 C s 333 -5.025384 15 C s
222 -4.485638 10 C s 261 -4.475066 12 C s
22 4.196939 1 Cl s 329 -3.936608 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894395D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.195947 2 C s 300 5.641488 14 C s
358 5.648526 16 C s 222 -4.595037 10 C s
261 -4.570873 12 C s 329 -3.462474 15 C s
218 2.009895 10 C s 257 2.005713 12 C s
43 -1.977344 2 C s 48 1.912786 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905868D+00
MO Center= 4.7D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.524020 4 C s 183 -11.521741 8 C s
125 -7.861618 6 C s 154 7.876641 7 C s
222 6.749674 10 C s 261 -6.781378 12 C s
185 4.804222 8 C py 89 4.587895 4 C pz
129 4.142351 6 C s 158 -4.133280 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911409D+00
MO Center= -8.0D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.352510 2 C s 226 -7.158230 10 C s
265 -7.143786 12 C s 333 5.143453 15 C s
22 -3.066575 1 Cl s 54 3.053508 2 C pz
53 -2.713467 2 C py 90 2.306185 4 C s
187 2.291549 8 C s 43 2.219315 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934361D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.074502 6 C s 154 -10.076217 7 C s
86 -6.921886 4 C s 183 6.931808 8 C s
304 5.205512 14 C s 362 -5.204947 16 C s
185 -3.363103 8 C py 89 -3.231403 4 C pz
222 -2.964517 10 C s 261 2.970288 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954285D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.146648 2 C s 183 -2.558009 8 C s
86 -2.541031 4 C s 51 2.487828 2 C s
333 2.396130 15 C s 43 -2.117963 2 C s
50 2.020175 2 C pz 226 -1.862680 10 C s
265 -1.867442 12 C s 49 -1.780175 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962789D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.946795 10 C s 261 -10.941651 12 C s
125 5.922149 6 C s 154 -5.931773 7 C s
300 3.737222 14 C s 358 -3.738062 16 C s
86 -3.304168 4 C s 183 3.293877 8 C s
224 -3.035046 10 C py 264 -3.017111 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974427D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.868217 2 C s 125 -4.805247 6 C s
154 -4.798502 7 C s 329 3.610714 15 C s
300 -2.797257 14 C s 358 -2.794881 16 C s
68 -2.562935 3 H s 86 2.241028 4 C s
183 2.251001 8 C s 185 -2.248916 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986062D+00
MO Center= 6.5D-01, -4.2D-02, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.123581 4 C s 183 -6.142236 8 C s
125 -5.831531 6 C s 154 5.831810 7 C s
222 3.923791 10 C s 261 -3.918534 12 C s
129 2.771662 6 C s 158 -2.767778 7 C s
300 2.274124 14 C s 358 -2.274403 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993537D+00
MO Center= 5.2D-01, -1.8D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.694368 4 C s 183 -15.718375 8 C s
222 12.280616 10 C s 261 -12.278102 12 C s
125 -8.609914 6 C s 154 8.612783 7 C s
129 4.995806 6 C s 158 -4.988860 7 C s
82 -4.745327 4 C s 179 4.753192 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007656D+00
MO Center= 8.0D-01, -8.6D-03, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.418187 4 C s 183 13.381267 8 C s
47 -8.345695 2 C s 51 6.147004 2 C s
329 5.649849 15 C s 82 -4.344787 4 C s
179 -4.334421 8 C s 185 -3.518461 8 C py
89 3.337339 4 C pz 261 -3.238050 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024642D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.864785 4 C s 183 -14.877224 8 C s
222 8.161264 10 C s 261 -8.147723 12 C s
125 -6.801219 6 C s 154 6.800121 7 C s
185 5.670023 8 C py 89 5.342848 4 C pz
129 5.033535 6 C s 158 -5.028341 7 C s
Vector 386 Occ=0.000000D+00 E= 4.029005D+00
MO Center= 1.2D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.368737 2 C s 261 -3.153147 12 C s
222 -3.134125 10 C s 47 -2.352487 2 C s
158 -2.244558 7 C s 129 -2.227177 6 C s
86 1.983628 4 C s 183 1.932360 8 C s
90 1.784605 4 C s 187 1.774414 8 C s
Vector 387 Occ=0.000000D+00 E= 4.045306D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.114164 4 C s 183 -12.913059 8 C s
185 6.336217 8 C py 89 5.961329 4 C pz
82 -5.300742 4 C s 179 5.231943 8 C s
300 -4.675320 14 C s 125 -4.623308 6 C s
358 4.627001 16 C s 154 4.592768 7 C s
Vector 388 Occ=0.000000D+00 E= 4.045587D+00
MO Center= 1.1D+00, -1.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.577381 8 C s 86 7.251357 4 C s
261 -3.163987 12 C s 222 -3.081955 10 C s
52 -2.715326 2 C px 47 -2.621965 2 C s
179 -2.592105 8 C s 22 -2.548234 1 Cl s
68 2.538423 3 H s 82 -2.460460 4 C s
Vector 389 Occ=0.000000D+00 E= 4.059197D+00
MO Center= 8.6D-01, -3.3D-01, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.174042 4 C s 183 12.185954 8 C s
82 -5.030947 4 C s 179 -5.034460 8 C s
185 -4.427477 8 C py 22 -4.358795 1 Cl s
52 -4.159946 2 C px 89 4.167030 4 C pz
333 4.086031 15 C s 47 -3.776553 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072629D+00
MO Center= 8.8D-01, -1.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.657940 4 C s 183 9.662758 8 C s
333 3.880521 15 C s 47 -3.447611 2 C s
185 -3.428973 8 C py 89 3.246275 4 C pz
125 -3.141436 6 C s 154 -3.141346 7 C s
82 -3.080454 4 C s 179 -3.082711 8 C s
Vector 391 Occ=0.000000D+00 E= 4.093107D+00
MO Center= 1.3D+00, -4.6D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.126509 4 C s 183 -12.148087 8 C s
222 7.960049 10 C s 261 -7.949644 12 C s
185 4.593625 8 C py 129 4.413760 6 C s
158 -4.416920 7 C s 89 4.200379 4 C pz
88 3.612012 4 C py 82 -3.526497 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100921D+00
MO Center= 1.1D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.757255 15 C s 51 3.825129 2 C s
22 -3.390428 1 Cl s 86 -3.243421 4 C s
183 -3.197070 8 C s 52 -3.064596 2 C px
439 2.935546 23 H s 226 -2.720470 10 C s
265 -2.733938 12 C s 330 -2.472226 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125545D+00
MO Center= 3.7D-01, -3.4D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.756427 4 C s 183 -13.725063 8 C s
222 7.229551 10 C s 261 -7.234016 12 C s
125 -7.190946 6 C s 154 7.188153 7 C s
304 -7.128172 14 C s 362 7.128929 16 C s
89 5.107724 4 C pz 185 5.081722 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129613D+00
MO Center= -2.7D-01, -3.2D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.252460 4 C s 183 9.272484 8 C s
47 -6.609324 2 C s 329 3.970342 15 C s
82 -3.042002 4 C s 179 -3.047950 8 C s
333 2.820211 15 C s 185 -2.749725 8 C py
89 2.626732 4 C pz 300 -2.572136 14 C s
Vector 395 Occ=0.000000D+00 E= 4.138457D+00
MO Center= 5.0D-01, -4.0D-01, 4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.195331 4 C s 183 -6.198170 8 C s
222 4.663819 10 C s 261 -4.657845 12 C s
304 -4.108277 14 C s 362 4.108931 16 C s
130 -2.787559 6 C px 159 2.776869 7 C px
300 -2.443454 14 C s 358 2.443801 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151519D+00
MO Center= 7.5D-01, 2.1D-02, 7.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.588704 2 C s 86 -5.892947 4 C s
183 -5.880152 8 C s 329 -4.650325 15 C s
300 3.718070 14 C s 358 3.712564 16 C s
88 -1.586402 4 C py 82 1.577839 4 C s
179 1.573342 8 C s 186 1.435068 8 C pz
Vector 397 Occ=0.000000D+00 E= 4.163447D+00
MO Center= 1.3D+00, -1.1D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.187409 5 H s 204 2.186684 9 H s
86 1.890857 4 C s 183 1.885201 8 C s
329 -1.684053 15 C s 82 -1.558119 4 C s
179 -1.556252 8 C s 200 -1.430505 8 C dyy
105 -1.356746 4 C dzz 51 1.337578 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167911D+00
MO Center= 5.4D-01, 1.4D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.960276 10 C s 261 -5.969056 12 C s
304 -2.568227 14 C s 362 2.564724 16 C s
300 2.070087 14 C s 358 -2.060959 16 C s
266 1.644455 12 C px 227 -1.597353 10 C px
361 -1.597286 16 C pz 365 -1.598462 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173505D+00
MO Center= 1.6D+00, -3.2D-01, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.095627 10 C s 261 -4.098068 12 C s
86 4.049953 4 C s 183 -4.049459 8 C s
129 2.584681 6 C s 158 -2.582034 7 C s
185 2.525042 8 C py 264 -2.508102 12 C pz
89 2.476279 4 C pz 226 -2.394376 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184516D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.686937 10 C s 261 -13.687867 12 C s
304 -6.275238 14 C s 362 6.274859 16 C s
86 6.026441 4 C s 183 -6.022493 8 C s
264 -4.877108 12 C pz 224 -4.847766 10 C py
218 -3.485559 10 C s 257 3.483581 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198050D+00
MO Center= 8.7D-01, -7.2D-02, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.620594 4 C s 183 -8.581448 8 C s
125 -6.415331 6 C s 154 6.408650 7 C s
185 3.917640 8 C py 89 3.885928 4 C pz
82 -3.501283 4 C s 179 3.485766 8 C s
358 3.162858 16 C s 300 -3.138716 14 C s
Vector 402 Occ=0.000000D+00 E= 4.200015D+00
MO Center= 2.7D-01, -5.0D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.495773 2 C s 226 -5.177976 10 C s
265 -5.174147 12 C s 47 4.316071 2 C s
183 -4.120458 8 C s 329 4.055486 15 C s
86 -3.990442 4 C s 52 3.018834 2 C px
88 -2.691278 4 C py 48 2.606056 2 C px
Vector 403 Occ=0.000000D+00 E= 4.203580D+00
MO Center= 6.2D-01, -3.6D-02, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -3.005821 10 C s 265 -3.003824 12 C s
22 2.743589 1 Cl s 52 2.490120 2 C px
125 2.497832 6 C s 154 2.490148 7 C s
261 -2.405554 12 C s 222 -2.387989 10 C s
48 2.261155 2 C px 126 2.119300 6 C px
Vector 404 Occ=0.000000D+00 E= 4.231094D+00
MO Center= 1.3D-01, -1.8D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.318140 10 C s 265 4.320324 12 C s
51 -3.503744 2 C s 333 -3.047324 15 C s
329 2.516696 15 C s 107 1.940030 5 H s
204 1.934120 9 H s 300 -1.734729 14 C s
358 -1.737548 16 C s 218 -1.714137 10 C s
Vector 405 Occ=0.000000D+00 E= 4.233950D+00
MO Center= 1.3D+00, -2.5D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.432687 4 C s 183 -11.378358 8 C s
125 -7.690103 6 C s 154 7.712083 7 C s
185 5.426468 8 C py 261 -5.323348 12 C s
304 -5.299948 14 C s 222 5.273087 10 C s
362 5.293732 16 C s 89 5.159476 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.237905D+00
MO Center= 5.5D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.172627 2 C s 183 -6.590937 8 C s
86 -6.491666 4 C s 222 4.757845 10 C s
261 4.717229 12 C s 88 -2.664490 4 C py
186 2.505747 8 C pz 329 2.306433 15 C s
179 1.951261 8 C s 82 1.918895 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277868D+00
MO Center= 8.6D-01, 3.1D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.410879 14 C s 358 4.323435 16 C s
86 -3.799928 4 C s 183 -3.574733 8 C s
47 -3.139390 2 C s 82 2.741992 4 C s
107 -2.673380 5 H s 179 2.654102 8 C s
204 -2.624025 9 H s 301 -2.495792 14 C px
Vector 408 Occ=0.000000D+00 E= 4.278463D+00
MO Center= 7.9D-01, -6.6D-01, 7.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.825963 8 C s 86 9.672524 4 C s
222 -6.848584 10 C s 261 6.863198 12 C s
154 6.034523 7 C s 125 -5.981770 6 C s
358 4.264226 16 C s 300 -4.213269 14 C s
179 3.912411 8 C s 82 -3.829642 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281530D+00
MO Center= 5.5D-01, 4.5D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.716372 2 C s 125 -4.299568 6 C s
154 -4.282543 7 C s 86 3.614927 4 C s
183 3.589507 8 C s 51 3.151335 2 C s
89 2.287458 4 C pz 185 -2.154510 8 C py
43 -1.994299 2 C s 48 1.951590 2 C px
Vector 410 Occ=0.000000D+00 E= 4.289883D+00
MO Center= 9.6D-01, -5.6D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.103397 15 C s 86 -13.569934 4 C s
183 -13.563872 8 C s 222 10.497444 10 C s
261 10.474375 12 C s 47 10.353563 2 C s
300 -9.991925 14 C s 358 -9.994272 16 C s
330 -5.066363 15 C px 325 -4.975578 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292443D+00
MO Center= -9.1D-02, -1.6D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.246286 4 C s 183 -9.180660 8 C s
358 5.889275 16 C s 300 -5.846947 14 C s
222 -5.427874 10 C s 261 5.379215 12 C s
88 3.937207 4 C py 186 3.508813 8 C pz
82 -3.434457 4 C s 179 3.412889 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316203D+00
MO Center= 5.6D-01, -2.0D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.806245 6 C s 154 -5.802670 7 C s
300 -4.479974 14 C s 358 4.477728 16 C s
155 -2.855309 7 C px 126 2.759074 6 C px
222 -2.210723 10 C s 261 2.214964 12 C s
121 -2.010015 6 C s 150 2.009921 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325311D+00
MO Center= 5.9D-01, -6.2D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.761223 2 C s 329 3.973753 15 C s
300 -2.299077 14 C s 358 -2.285919 16 C s
224 -2.097389 10 C py 264 2.076284 12 C pz
88 -1.992227 4 C py 186 1.913404 8 C pz
87 1.890713 4 C px 282 1.856161 13 H s
Vector 414 Occ=0.000000D+00 E= 4.325579D+00
MO Center= 1.8D-01, -2.9D-03, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.631556 6 C s 154 -8.628616 7 C s
222 5.228789 10 C s 261 -5.245962 12 C s
225 -3.355571 10 C pz 263 -3.366293 12 C py
183 3.162603 8 C s 86 -3.130047 4 C s
89 -2.828956 4 C pz 155 -2.814372 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355675D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.766678 6 C s 154 -8.769981 7 C s
300 -3.930436 14 C s 358 3.924682 16 C s
127 2.441432 6 C py 157 2.246245 7 C pz
87 1.773573 4 C px 225 1.782149 10 C pz
184 -1.759143 8 C px 296 1.747226 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380406D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.162595 4 C s 183 -13.149155 8 C s
300 -7.000783 14 C s 358 7.000360 16 C s
125 -6.632354 6 C s 154 6.633519 7 C s
304 -5.263339 14 C s 362 5.265831 16 C s
82 -4.317002 4 C s 179 4.312788 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388515D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.892135 4 C s 183 12.918406 8 C s
222 -12.447293 10 C s 261 -12.447053 12 C s
329 6.236389 15 C s 218 5.035774 10 C s
257 5.039028 12 C s 333 5.002031 15 C s
264 -4.129712 12 C pz 224 4.080338 10 C py
Vector 418 Occ=0.000000D+00 E= 4.392993D+00
MO Center= 6.8D-01, -3.4D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.601463 10 C s 261 7.597764 12 C s
47 -6.387245 2 C s 264 3.437278 12 C pz
224 -3.328529 10 C py 218 -3.181668 10 C s
257 -3.182079 12 C s 51 -2.932120 2 C s
48 -2.317972 2 C px 300 -2.192336 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432101D+00
MO Center= 2.4D-01, 5.6D-02, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.104899 4 C s 183 16.095779 8 C s
47 -10.556499 2 C s 329 7.762240 15 C s
222 -7.362762 10 C s 261 -7.338519 12 C s
125 -4.767681 6 C s 154 -4.758749 7 C s
300 -4.221311 14 C s 358 -4.215285 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439689D+00
MO Center= 1.0D+00, 4.2D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.231129 10 C s 261 -10.224868 12 C s
125 6.611915 6 C s 154 -6.619243 7 C s
86 -5.084709 4 C s 183 5.107148 8 C s
264 -4.143623 12 C pz 223 4.084472 10 C px
262 -3.947655 12 C px 224 -3.885094 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458212D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.688154 15 C s 300 13.473490 14 C s
358 13.478023 16 C s 222 -6.628445 10 C s
261 -6.580847 12 C s 47 -3.821044 2 C s
330 3.642709 15 C px 360 -3.291813 16 C py
301 -3.116975 14 C px 51 -2.978061 2 C s
Vector 422 Occ=0.000000D+00 E= 4.463101D+00
MO Center= 8.8D-01, -4.8D-01, 5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.245105 4 C s 183 -14.199379 8 C s
261 -9.465328 12 C s 222 9.384082 10 C s
125 -8.362147 6 C s 154 8.352527 7 C s
304 -6.002964 14 C s 362 5.979985 16 C s
185 4.143258 8 C py 82 -4.029772 4 C s
Vector 423 Occ=0.000000D+00 E= 4.500106D+00
MO Center= 1.2D-01, 1.0D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.290814 10 C s 261 -17.278802 12 C s
86 10.852181 4 C s 183 -10.859419 8 C s
125 9.846010 6 C s 154 -9.845143 7 C s
304 -6.057572 14 C s 362 6.060571 16 C s
262 5.448130 12 C px 223 -5.203427 10 C px
Vector 424 Occ=0.000000D+00 E= 4.517860D+00
MO Center= 6.2D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.314868 6 C s 154 -11.301385 7 C s
300 5.711402 14 C s 358 -5.670054 16 C s
86 -4.967804 4 C s 183 4.986199 8 C s
127 3.442108 6 C py 157 3.310412 7 C pz
121 -3.214767 6 C s 150 3.209276 7 C s
Vector 425 Occ=0.000000D+00 E= 4.528024D+00
MO Center= 2.3D-01, 9.4D-02, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.300336 2 C s 125 -5.378147 6 C s
154 -5.377294 7 C s 48 4.009627 2 C px
300 -3.582612 14 C s 358 -3.589009 16 C s
129 -3.366107 6 C s 158 -3.365632 7 C s
222 2.610217 10 C s 261 2.617953 12 C s
Vector 426 Occ=0.000000D+00 E= 4.537429D+00
MO Center= 4.4D-01, -8.6D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.784152 2 C s 222 6.705291 10 C s
261 6.694440 12 C s 300 -6.612169 14 C s
358 -6.630360 16 C s 86 -5.327956 4 C s
183 -5.304064 8 C s 329 5.294973 15 C s
333 4.931674 15 C s 129 -3.658194 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567865D+00
MO Center= 5.0D-01, 4.0D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.680396 10 C s 261 -7.687765 12 C s
300 -5.664028 14 C s 358 5.672734 16 C s
125 5.265661 6 C s 154 -5.263035 7 C s
262 4.713572 12 C px 223 -4.632224 10 C px
185 -3.274804 8 C py 89 -3.044701 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610526D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.671526 6 C s 154 -7.667950 7 C s
107 3.742637 5 H s 204 -3.743127 9 H s
86 -3.557887 4 C s 183 3.558799 8 C s
104 -2.456921 4 C dyz 127 2.443728 6 C py
157 2.427647 7 C pz 304 2.208493 14 C s
Vector 429 Occ=0.000000D+00 E= 4.635041D+00
MO Center= 5.7D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.596245 4 C s 183 6.595470 8 C s
51 6.168049 2 C s 6 -5.842246 1 Cl s
300 4.576395 14 C s 358 4.578216 16 C s
222 -4.056520 10 C s 261 -4.056943 12 C s
329 -3.412328 15 C s 82 -3.367765 4 C s
Vector 430 Occ=0.000000D+00 E= 4.702849D+00
MO Center= 6.7D-01, -2.4D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.407884 10 C s 261 -9.411808 12 C s
125 -8.335174 6 C s 154 8.336564 7 C s
86 5.889908 4 C s 183 -5.882250 8 C s
300 -5.150074 14 C s 358 5.152875 16 C s
264 -4.548066 12 C pz 224 -4.430782 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713302D+00
MO Center= -9.2D-02, -1.5D-02, 1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.229158 1 Cl s 51 -8.105536 2 C s
47 6.111625 2 C s 329 -3.798895 15 C s
129 3.768183 6 C s 158 3.767119 7 C s
22 -3.689515 1 Cl s 333 3.501924 15 C s
5 3.455539 1 Cl s 32 -3.305862 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754533D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.181953 5 H s 204 -5.192596 9 H s
104 -3.721490 4 C dyz 200 3.159008 8 C dyy
201 3.057183 8 C dyz 105 -2.762639 4 C dzz
358 -2.638800 16 C s 300 2.617303 14 C s
125 2.135004 6 C s 154 -2.136861 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756717D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.514183 1 Cl s 86 5.385989 4 C s
183 5.393289 8 C s 226 4.842574 10 C s
265 4.843150 12 C s 51 -4.675844 2 C s
300 4.543258 14 C s 358 4.530430 16 C s
5 4.396801 1 Cl s 22 -3.920457 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850268D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.119223 4 C s 183 9.118255 8 C s
222 -4.306572 10 C s 261 -4.309077 12 C s
82 -3.556239 4 C s 179 -3.556149 8 C s
185 -3.395919 8 C py 89 3.246653 4 C pz
129 -2.424975 6 C s 158 -2.424880 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945830D+00
MO Center= 9.3D-01, -2.7D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.097074 10 C s 261 -5.099218 12 C s
129 4.175127 6 C s 158 -4.175227 7 C s
90 4.051391 4 C s 187 -4.051201 8 C s
125 -3.990962 6 C s 154 3.990687 7 C s
226 -3.367473 10 C s 265 3.367123 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960363D+00
MO Center= -1.4D-01, 9.6D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.067005 6 C s 158 4.066775 7 C s
226 -2.915546 10 C s 265 -2.915314 12 C s
333 2.422724 15 C s 125 -2.366664 6 C s
154 -2.365161 7 C s 51 -2.348288 2 C s
90 -2.221159 4 C s 187 -2.220954 8 C s
Vector 437 Occ=0.000000D+00 E= 5.036392D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.437046 10 C s 261 5.436727 12 C s
51 4.420946 2 C s 218 -3.058844 10 C s
257 -3.058841 12 C s 226 -2.618083 10 C s
265 -2.618650 12 C s 52 2.529530 2 C px
280 -2.130877 12 C dzz 47 -2.105155 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071838D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.978808 6 C s 154 -2.978126 7 C s
222 2.657173 10 C s 261 -2.658261 12 C s
227 -2.070090 10 C px 266 2.066398 12 C px
121 -1.369879 6 C s 150 1.369619 7 C s
86 1.348227 4 C s 183 -1.349922 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128688D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.721356 4 C s 183 5.719865 8 C s
47 -4.115665 2 C s 51 3.242357 2 C s
300 -2.707917 14 C s 358 -2.707350 16 C s
333 2.477227 15 C s 226 -2.288136 10 C s
265 -2.287900 12 C s 82 -2.037517 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143016D+00
MO Center= 1.6D+00, -7.1D-01, 8.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.697239 14 C s 329 -4.711851 15 C s
358 4.696131 16 C s 47 -3.930210 2 C s
325 2.209427 15 C s 222 -2.013210 10 C s
261 -2.011578 12 C s 333 1.940284 15 C s
296 -1.678500 14 C s 354 -1.678104 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168745D+00
MO Center= -2.2D-01, 4.4D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.836268 4 C s 183 7.837210 8 C s
47 -5.017644 2 C s 222 -4.797668 10 C s
261 -4.798197 12 C s 82 -2.621748 4 C s
179 -2.621880 8 C s 218 1.966180 10 C s
257 1.966660 12 C s 200 -1.707461 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214003D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.783012 15 C s 222 4.759157 10 C s
261 4.757780 12 C s 300 -4.365142 14 C s
358 -4.368491 16 C s 226 -2.969449 10 C s
265 -2.968943 12 C s 51 2.728821 2 C s
218 -1.960328 10 C s 257 -1.959996 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231175D+00
MO Center= 9.3D-01, 9.3D-03, 2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.761143 10 C s 261 -7.764542 12 C s
125 5.656709 6 C s 154 -5.655562 7 C s
218 -2.538754 10 C s 257 2.540053 12 C s
300 2.249910 14 C s 358 -2.241326 16 C s
275 2.068934 12 C dxx 236 -2.043063 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237589D+00
MO Center= 2.2D+00, -3.1D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.335606 6 C s 154 -3.336303 7 C s
86 -2.383765 4 C s 183 2.380836 8 C s
300 2.339228 14 C s 358 -2.336018 16 C s
264 1.417147 12 C pz 224 1.302140 10 C py
296 -1.209774 14 C s 354 1.209032 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267409D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.292449 15 C s 300 -4.446927 14 C s
358 -4.446340 16 C s 330 -2.238084 15 C px
325 -1.848928 15 C s 439 1.621813 23 H s
334 1.523131 15 C px 301 1.423220 14 C px
359 1.394994 16 C px 449 -1.349552 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301575D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.833068 6 C s 154 4.831762 7 C s
86 4.442610 4 C s 183 -4.439357 8 C s
155 2.691508 7 C px 126 -2.660313 6 C px
300 -2.368210 14 C s 358 2.378734 16 C s
389 -1.909963 18 H s 159 -1.900216 7 C px
Vector 447 Occ=0.000000D+00 E= 5.407257D+00
MO Center= -5.2D-02, 6.6D-04, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.964132 4 C s 183 -9.963500 8 C s
125 -7.099548 6 C s 154 7.099172 7 C s
222 6.876918 10 C s 261 -6.877887 12 C s
304 -4.760797 14 C s 362 4.760274 16 C s
82 -4.412066 4 C s 179 4.411814 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914068D+00
MO Center= 8.6D-01, -1.6D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.803142 4 C s 183 -6.803056 8 C s
47 6.206403 2 C s 300 3.567099 14 C s
358 3.559229 16 C s 125 3.107640 6 C s
154 3.097419 7 C s 296 2.737618 14 C s
354 2.735003 16 C s 329 2.222044 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917286D+00
MO Center= -5.3D-01, 5.3D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.614597 2 C s 51 -5.771334 2 C s
43 4.782583 2 C s 66 -3.057293 2 C dzz
64 -3.040185 2 C dyy 61 -3.024956 2 C dxx
58 -2.920863 2 C dyy 60 -2.922787 2 C dzz
358 -2.933200 16 C s 300 -2.913323 14 C s
Vector 450 Occ=0.000000D+00 E= 8.918718D+00
MO Center= 8.4D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.159227 6 C s 154 -7.160891 7 C s
300 6.366815 14 C s 358 -6.359039 16 C s
222 3.615590 10 C s 261 -3.624585 12 C s
296 2.570098 14 C s 354 -2.569594 16 C s
121 2.054929 6 C s 150 -2.055250 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936672D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881650 15 C s 300 -4.959494 14 C s
358 -4.965290 16 C s 325 4.097814 15 C s
51 -3.309430 2 C s 343 -3.173156 15 C dxx
346 -2.824843 15 C dyy 348 -2.833562 15 C dzz
337 -2.697079 15 C dxx 340 -2.669510 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956569D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.855316 10 C s 261 -7.863553 12 C s
300 -4.453347 14 C s 358 4.454656 16 C s
125 4.343830 6 C s 154 -4.349027 7 C s
86 3.203955 4 C s 183 -3.187190 8 C s
296 -2.658839 14 C s 354 2.659856 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958852D+00
MO Center= 3.3D-01, -9.8D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.151853 4 C s 183 9.158357 8 C s
222 -4.653628 10 C s 261 -4.644487 12 C s
125 -3.692000 6 C s 154 -3.685876 7 C s
51 -3.565499 2 C s 300 3.403812 14 C s
358 3.396474 16 C s 200 -2.352113 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005414D+00
MO Center= 5.2D-01, 1.1D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.924880 10 C s 261 -10.921804 12 C s
300 4.211394 14 C s 358 -4.211288 16 C s
86 -3.696857 4 C s 183 3.692051 8 C s
241 -2.503634 10 C dzz 278 2.473337 12 C dyy
280 2.416658 12 C dzz 239 -2.391196 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014609D+00
MO Center= -9.0D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.065206 6 C s 154 5.068700 7 C s
329 -3.951454 15 C s 86 3.911156 4 C s
183 3.911166 8 C s 121 3.151125 6 C s
150 3.152749 7 C s 51 -3.039260 2 C s
222 -2.964576 10 C s 261 -2.972312 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046363D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.059098 4 C s 183 -15.058402 8 C s
222 9.166116 10 C s 261 -9.166782 12 C s
125 -8.056762 6 C s 154 8.056335 7 C s
304 -6.549324 14 C s 362 6.549119 16 C s
105 -3.119289 4 C dzz 200 3.132610 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100516D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.715217 10 C s 261 6.716743 12 C s
226 -5.100573 10 C s 265 -5.100743 12 C s
86 4.441729 4 C s 183 4.443320 8 C s
329 3.462317 15 C s 333 3.478403 15 C s
280 -2.323526 12 C dzz 239 -2.289532 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446644D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284026 1 Cl s 51 -4.946265 2 C s
5 4.725264 1 Cl s 3 -3.144961 1 Cl s
26 -2.690798 1 Cl dxx 29 -2.687592 1 Cl dyy
31 -2.687094 1 Cl dzz 226 2.509021 10 C s
265 2.509006 12 C s 35 -2.333677 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623133D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.182292 4 C s 183 -4.181647 8 C s
11 2.607930 1 Cl py 8 2.590670 1 Cl py
12 2.286961 1 Cl pz 9 2.271825 1 Cl pz
222 2.110125 10 C s 261 -2.110694 12 C s
14 -1.879168 1 Cl py 185 1.781979 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642216D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.900656 2 C s 9 -2.540700 1 Cl pz
12 -2.553363 1 Cl pz 8 2.254502 1 Cl py
11 2.265711 1 Cl py 15 1.864319 1 Cl pz
14 -1.654747 1 Cl py 43 -1.527702 2 C s
226 -1.170205 10 C s 265 -1.170124 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784768D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.751958 2 C s 7 -3.562446 1 Cl px
10 -3.535086 1 Cl px 13 2.879122 1 Cl px
51 -2.777287 2 C s 22 2.749745 1 Cl s
16 -2.359293 1 Cl px 86 -2.333991 4 C s
183 -2.334082 8 C s 6 -2.021490 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556551D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.748894 14 C s 358 5.748863 16 C s
329 4.299814 15 C s 226 -3.517816 10 C s
265 -3.517804 12 C s 47 3.409169 2 C s
129 3.358082 6 C s 158 3.358444 7 C s
296 3.280941 14 C s 354 3.281316 16 C s
Vector 463 Occ=0.000000D+00 E= 3.583001D+01
MO Center= 1.7D+00, -5.7D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.209111 15 C s 300 -4.351419 14 C s
358 -4.353023 16 C s 321 -3.608748 15 C s
333 -3.495586 15 C s 325 3.405516 15 C s
343 -2.984912 15 C dxx 346 -2.904561 15 C dyy
348 -2.893180 15 C dzz 125 -2.317950 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592204D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.651925 14 C s 358 -7.651148 16 C s
125 3.427196 6 C s 154 -3.421823 7 C s
222 -3.040667 10 C s 261 3.036201 12 C s
296 2.773255 14 C s 354 -2.773379 16 C s
292 -2.724032 14 C s 350 2.724057 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603067D+01
MO Center= -7.4D-01, -2.6D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.952923 6 C s 154 5.954000 7 C s
51 5.851118 2 C s 47 -5.078276 2 C s
86 -3.659284 4 C s 183 -3.659673 8 C s
22 -3.024471 1 Cl s 43 -2.934081 2 C s
121 2.720347 6 C s 150 2.719738 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612868D+01
MO Center= 2.7D-01, -4.5D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.538069 6 C s 154 -5.544097 7 C s
222 -5.156129 10 C s 261 5.153185 12 C s
300 -4.984699 14 C s 358 4.982952 16 C s
121 2.757815 6 C s 150 -2.760223 7 C s
86 2.538537 4 C s 183 -2.537289 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625492D+01
MO Center= -4.7D-01, 6.3D-02, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.834565 2 C s 47 8.469133 2 C s
125 5.394889 6 C s 154 5.399493 7 C s
43 4.246725 2 C s 86 -3.507345 4 C s
183 -3.511593 8 C s 39 -3.362495 2 C s
22 2.944467 1 Cl s 226 2.926066 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643557D+01
MO Center= 4.7D-01, 2.0D-02, -5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.083841 6 C s 154 -6.083797 7 C s
222 6.004101 10 C s 261 -6.019305 12 C s
86 -3.832338 4 C s 183 3.822067 8 C s
218 3.041850 10 C s 257 -3.049831 12 C s
214 -2.586881 10 C s 253 2.593423 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652117D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.620425 10 C s 261 6.607414 12 C s
226 -4.048356 10 C s 265 -4.045614 12 C s
218 3.568034 10 C s 257 3.561806 12 C s
329 3.408136 15 C s 214 -2.844561 10 C s
253 -2.839122 12 C s 333 2.590936 15 C s
Vector 470 Occ=0.000000D+00 E= 3.662049D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.533928 4 C s 183 -5.535027 8 C s
47 5.101865 2 C s 51 3.036554 2 C s
82 -2.985833 4 C s 179 -2.984990 8 C s
78 2.488096 4 C s 175 2.487813 8 C s
222 2.274249 10 C s 261 2.276682 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684506D+01
MO Center= 3.3D-02, 1.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.238140 4 C s 179 -4.238561 8 C s
222 3.278336 10 C s 261 -3.276550 12 C s
189 -2.856546 8 C py 86 2.828130 4 C s
183 -2.829335 8 C s 78 -2.786225 4 C s
93 -2.781994 4 C pz 175 2.786646 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408328 1 Cl s
51 -1.136860 2 C s 5 1.055996 1 Cl s
4 0.764939 1 Cl s 26 -0.635629 1 Cl dxx
29 -0.635135 1 Cl dyy 31 -0.635037 1 Cl dzz
center of mass
--------------
x = -0.16445352 y = 0.04141279 z = -0.05412096
moments of inertia (a.u.)
------------------
989.797676536692 319.189874510817 -432.155077137588
319.189874510817 2559.774341477813 41.315168774999
-432.155077137588 41.315168774999 2518.495622257353
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.971876 0.367254 0.367254 0.237368
1 0 1 0 -0.057888 0.276418 0.276418 -0.610723
1 0 0 1 0.107506 -0.305712 -0.305712 0.718930
2 2 0 0 -59.945014 -582.026544 -582.026544 1104.108074
2 1 1 0 1.386293 82.654959 82.654959 -163.923624
2 1 0 1 -1.777275 -111.988740 -111.988740 222.200206
2 0 2 0 -55.301806 -173.175391 -173.175391 291.048976
2 0 1 1 0.006225 10.210623 10.210623 -20.415021
2 0 0 2 -55.431137 -183.738693 -183.738693 312.046249
Line search:
step= 1.00 grad=-6.0D-07 hess= 2.1D-07 energy= -849.813728 mode=accept
new step= 1.00 predicted energy= -849.813728
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80604438 0.61460914 -0.82071561
2 C 6.0000 -1.00758952 0.67576228 -0.81369005
3 H 1.0000 -0.74421369 1.37726059 -1.60253973
4 C 6.0000 -0.31807036 -0.68257626 -0.94950379
5 H 1.0000 -0.57096332 -1.24687622 -1.84611114
6 C 6.0000 -0.71193751 -1.37374037 0.36039944
7 C 6.0000 -0.75546350 -0.20874978 1.38188249
8 C 6.0000 -0.38163779 1.01582991 0.53963776
9 H 1.0000 -0.69126911 1.96659436 0.97145708
10 C 6.0000 1.10227577 0.97670242 0.12202986
11 H 1.0000 1.34075413 1.92595236 -0.36181424
12 C 6.0000 1.14637202 -0.20110648 -0.91056358
13 H 1.0000 1.40681970 0.16491112 -1.90567399
14 C 6.0000 2.22558557 -1.17022139 -0.41141113
15 C 6.0000 2.44252858 -0.84637866 1.06983386
16 C 6.0000 2.15739330 0.65390320 1.18763988
17 H 1.0000 -0.01131627 -2.16160513 0.63519995
18 H 1.0000 -1.69280821 -1.83783665 0.25914041
19 H 1.0000 -0.07896100 -0.34906150 2.22435952
20 H 1.0000 -1.75810456 -0.08968388 1.79210435
21 H 1.0000 3.15006292 -0.98436082 -0.96389445
22 H 1.0000 1.96682910 -2.21734025 -0.58166632
23 H 1.0000 3.44852255 -1.10345072 1.40599805
24 H 1.0000 1.74988570 -1.41651915 1.69065406
25 H 1.0000 3.06779032 1.21605967 0.96492364
26 H 1.0000 1.84859629 0.94787045 2.19294129
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 768.1168888572
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2373675772 -0.6107234954 0.7189302572
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25989E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.97D-06 8.26D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 19752.6
Time prior to 1st pass: 19752.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137279749 -1.62D+03 1.35D-06 2.98D-08 19919.3
d= 0,ls=0.0,diis 2 -849.8137279719 2.91D-09 7.24D-07 5.40D-08 20085.9
Total DFT energy = -849.813727971945
One electron energy = -2686.760446233828
Coulomb energy = 1156.539025810624
Exchange-Corr. energy = -87.709196405894
Nuclear repulsion energy = 768.116888857153
Numeric. integr. density = 91.999909840358
Total iterative time = 333.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017089D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028076D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454928 2 C s
51 -0.051649 2 C s 47 0.048974 2 C s
43 0.029127 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023320D+01
MO Center= -3.5D-01, 2.0D-01, -1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -0.406829 8 C s 77 0.391962 4 C s
175 -0.327255 8 C s 78 0.315294 4 C s
222 -0.046320 10 C s 261 0.045335 12 C s
154 -0.040054 7 C s 125 0.039742 6 C s
183 0.037096 8 C s 86 -0.036879 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.5D-01, 1.4D-01, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.406801 4 C s 174 0.391934 8 C s
78 0.327296 4 C s 175 0.315337 8 C s
82 0.033955 4 C s 179 0.032616 8 C s
51 -0.031020 2 C s 261 0.027611 12 C s
222 0.025908 10 C s
Vector 5 Occ=2.000000D+00 E=-1.022988D+01
MO Center= 1.1D+00, 3.9D-01, -4.0D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.398945 10 C s 252 0.399906 12 C s
214 0.320946 10 C s 253 0.321720 12 C s
218 0.026490 10 C s 257 0.026560 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022967D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399942 10 C s 252 -0.398980 12 C s
214 0.321774 10 C s 253 -0.321001 12 C s
86 -0.053578 4 C s 183 0.053590 8 C s
218 0.027418 10 C s 257 -0.027355 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022008D+01
MO Center= 2.2D+00, -1.4D-01, 5.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.423594 16 C s 291 0.367511 14 C s
350 0.341037 16 C s 292 0.295900 14 C s
320 0.069782 15 C s 321 0.056208 15 C s
358 0.039885 16 C s 300 0.033972 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022007D+01
MO Center= 2.2D+00, -3.8D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.426454 14 C s 349 -0.370810 16 C s
292 0.343227 14 C s 350 -0.298427 16 C s
300 0.044614 14 C s 358 -0.039415 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021865D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560836 15 C s 321 0.451445 15 C s
329 0.057536 15 C s 291 -0.049538 14 C s
349 -0.049491 16 C s 292 -0.039868 14 C s
350 -0.039830 16 C s 51 -0.029279 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021763D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399619 6 C s 145 0.399642 7 C s
117 0.321586 6 C s 146 0.321605 7 C s
125 0.046513 6 C s 154 0.046516 7 C s
86 -0.026873 4 C s 183 -0.026873 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021741D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399676 6 C s 145 -0.399653 7 C s
117 0.321620 6 C s 146 -0.321601 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518522D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028701 1 Cl s 51 -0.025312 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254883D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230385 1 Cl px 10 0.330362 1 Cl px
13 0.054225 1 Cl px 8 0.032706 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245913D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925610 1 Cl py 9 0.811566 1 Cl pz
11 0.248464 1 Cl py 12 0.217851 1 Cl pz
14 0.039945 1 Cl py 15 0.035024 1 Cl pz
7 -0.034643 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245840D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926133 1 Cl pz 8 -0.811646 1 Cl py
12 0.248603 1 Cl pz 11 -0.217871 1 Cl py
15 0.039967 1 Cl pz 14 -0.035026 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333772D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.233986 2 C s 5 0.196537 1 Cl s
82 0.182425 4 C s 179 0.182422 8 C s
218 0.147045 10 C s 257 0.147042 12 C s
121 0.113977 6 C s 150 0.113975 7 C s
4 -0.109947 1 Cl s 22 0.083586 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624530D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429135 1 Cl s 4 -0.238987 1 Cl s
43 0.161304 2 C s 325 -0.160094 15 C s
6 0.157659 1 Cl s 296 -0.155959 14 C s
354 -0.155962 16 C s 22 0.141432 1 Cl s
218 -0.132943 10 C s 257 -0.132941 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208161D-01
MO Center= -3.5D-01, -3.0D-02, 1.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436688 1 Cl s 4 -0.241146 1 Cl s
325 0.169229 15 C s 6 0.159213 1 Cl s
296 0.148025 14 C s 354 0.148038 16 C s
121 -0.142308 6 C s 150 -0.142304 7 C s
3 -0.131392 1 Cl s 22 0.115293 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739731D-01
MO Center= 5.7D-01, 2.8D-02, -8.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200789 4 C s 179 -0.200805 8 C s
218 -0.173371 10 C s 257 0.173348 12 C s
296 0.162627 14 C s 354 -0.162601 16 C s
121 0.113746 6 C s 150 -0.113704 7 C s
86 0.101170 4 C s 183 -0.101172 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621810D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.230995 6 C s 150 0.231023 7 C s
325 0.165210 15 C s 218 -0.152291 10 C s
257 -0.152329 12 C s 43 -0.111558 2 C s
117 -0.085677 6 C s 146 -0.085687 7 C s
5 0.082995 1 Cl s 296 0.070310 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073434D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246577 14 C s 354 -0.246582 16 C s
82 -0.150142 4 C s 179 0.150147 8 C s
86 -0.139488 4 C s 183 0.139494 8 C s
121 -0.138517 6 C s 150 0.138504 7 C s
292 -0.089351 14 C s 350 0.089353 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915042D-01
MO Center= 3.3D-01, 4.0D-02, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270717 2 C s 5 0.255644 1 Cl s
51 0.247573 2 C s 325 -0.230936 15 C s
218 0.165705 10 C s 257 0.165710 12 C s
226 -0.143791 10 C s 265 -0.143795 12 C s
4 -0.140557 1 Cl s 6 0.111729 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118774D-01
MO Center= 8.1D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225436 6 C s 150 -0.225430 7 C s
218 0.158910 10 C s 257 -0.158916 12 C s
296 0.100437 14 C s 354 -0.100393 16 C s
125 0.086281 6 C s 154 -0.086275 7 C s
117 -0.078547 6 C s 146 0.078545 7 C s
Vector 24 Occ=2.000000D+00 E=-5.926036D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238394 15 C s 296 -0.195333 14 C s
354 -0.195355 16 C s 43 -0.174331 2 C s
5 0.142347 1 Cl s 51 0.110830 2 C s
449 0.097117 24 H s 6 0.087091 1 Cl s
16 -0.086253 1 Cl px 4 -0.080855 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.749013D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216791 2 C s 82 -0.188702 4 C s
179 -0.188712 8 C s 5 -0.114269 1 Cl s
68 0.102244 3 H s 86 -0.098926 4 C s
183 -0.098934 8 C s 333 -0.098650 15 C s
124 0.085914 6 C pz 67 0.083809 3 H s
Vector 26 Occ=2.000000D+00 E=-5.376006D-01
MO Center= 2.8D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121462 8 C py 107 -0.115902 5 H s
204 -0.115886 9 H s 85 0.113029 4 C pz
220 -0.100033 10 C py 260 0.100413 12 C pz
153 -0.092479 7 C pz 123 0.091700 6 C py
46 0.086348 2 C pz 68 -0.086456 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334634D-01
MO Center= 5.0D-01, 4.4D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182748 10 C s 257 -0.182764 12 C s
86 0.142868 4 C s 183 -0.142850 8 C s
222 0.138635 10 C s 261 -0.138668 12 C s
82 0.113972 4 C s 179 -0.113988 8 C s
121 -0.105849 6 C s 150 0.105837 7 C s
Vector 28 Occ=2.000000D+00 E=-5.172876D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137435 2 C s 326 -0.099670 15 C px
68 0.094821 3 H s 122 0.093299 6 C px
151 0.093061 7 C px 226 -0.084072 10 C s
265 -0.084093 12 C s 439 -0.082455 23 H s
333 0.079767 15 C s 355 -0.076785 16 C px
Vector 29 Occ=2.000000D+00 E=-4.927285D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130424 1 Cl px 22 0.120158 1 Cl s
52 0.116929 2 C px 129 0.113346 6 C s
158 0.113299 7 C s 298 0.103601 14 C py
6 -0.098761 1 Cl s 357 -0.097491 16 C pz
44 -0.091717 2 C px 5 -0.086589 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.567826D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134744 24 H s 51 -0.130953 2 C s
16 0.128647 1 Cl px 326 -0.104411 15 C px
22 0.099825 1 Cl s 328 0.098734 15 C pz
355 -0.092629 16 C px 448 0.091655 24 H s
327 -0.090452 15 C py 297 -0.088227 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476684D-01
MO Center= 1.0D+00, -6.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.117005 10 C s 261 -0.116999 12 C s
419 0.109846 21 H s 459 -0.109822 25 H s
355 -0.099211 16 C px 86 0.098696 4 C s
183 -0.098700 8 C s 297 0.099046 14 C px
180 0.093177 8 C px 83 -0.092628 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345290D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.211882 1 Cl px 51 -0.153657 2 C s
151 0.147477 7 C px 122 0.146454 6 C px
44 -0.137733 2 C px 7 -0.135385 1 Cl px
22 0.135377 1 Cl s 6 -0.111398 1 Cl s
155 0.109268 7 C px 389 -0.108772 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949669D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183499 1 Cl px 326 0.164221 15 C px
52 0.145157 2 C px 439 0.141774 23 H s
22 0.139758 1 Cl s 330 0.128918 15 C px
7 -0.117286 1 Cl px 322 0.112702 15 C px
44 -0.108335 2 C px 438 0.102683 23 H s
Vector 34 Occ=2.000000D+00 E=-3.880218D-01
MO Center= 5.1D-01, -9.4D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.132556 10 C s 261 -0.132642 12 C s
182 0.123815 8 C pz 125 -0.121686 6 C s
154 0.121519 7 C s 86 0.120711 4 C s
183 -0.120919 8 C s 84 0.116027 4 C py
357 -0.106413 16 C pz 298 -0.097763 14 C py
Vector 35 Occ=2.000000D+00 E=-3.872072D-01
MO Center= -7.4D-01, -4.7D-02, 2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174932 7 C pz 123 0.173669 6 C py
16 -0.151720 1 Cl px 127 0.136152 6 C py
157 -0.135908 7 C pz 50 -0.127903 2 C pz
46 -0.121152 2 C pz 149 -0.115541 7 C pz
49 0.114351 2 C py 119 0.114707 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784889D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280100 4 C s 183 -0.280133 8 C s
185 0.199699 8 C py 89 0.184992 4 C pz
181 0.159774 8 C py 85 0.146015 4 C pz
222 0.133188 10 C s 261 -0.133202 12 C s
304 -0.133737 14 C s 362 0.133745 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683654D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156042 16 C px 297 0.154508 14 C px
86 0.123899 4 C s 183 -0.123859 8 C s
222 0.115061 10 C s 261 -0.115139 12 C s
122 0.105124 6 C px 151 -0.105196 7 C px
125 -0.104509 6 C s 154 0.104544 7 C s
Vector 38 Occ=2.000000D+00 E=-3.601835D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199319 7 C py 124 0.187451 6 C pz
16 0.131027 1 Cl px 148 -0.128421 7 C py
120 0.120393 6 C pz 156 -0.119013 7 C py
128 0.109638 6 C pz 123 0.098466 6 C py
85 -0.096891 4 C pz 181 0.093277 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535447D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186627 16 C py 327 -0.177104 15 C py
299 0.173409 14 C pz 328 -0.155266 15 C pz
360 0.128245 16 C py 352 0.122356 16 C py
86 -0.119288 4 C s 183 0.119286 8 C s
303 0.115796 14 C pz 298 0.114804 14 C py
Vector 40 Occ=2.000000D+00 E=-3.434016D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147496 10 C pz 259 -0.141352 12 C py
299 -0.130986 14 C pz 328 0.123129 15 C pz
356 0.115292 16 C py 357 -0.112660 16 C pz
225 0.111341 10 C pz 263 -0.105928 12 C py
327 -0.106172 15 C py 16 -0.096283 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.401930D-01
MO Center= -3.9D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174623 1 Cl py 18 0.153017 1 Cl pz
86 0.135320 4 C s 183 -0.135359 8 C s
379 -0.135862 17 H s 399 0.135810 19 H s
20 0.107417 1 Cl py 122 -0.107146 6 C px
151 0.106965 7 C px 8 -0.106205 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289601D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154604 24 H s 51 0.152682 2 C s
419 -0.130710 21 H s 459 -0.130686 25 H s
326 0.122926 15 C px 16 -0.109942 1 Cl px
297 -0.110060 14 C px 355 -0.108193 16 C px
439 0.107407 23 H s 18 0.102245 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197147D-01
MO Center= 6.4D-01, -3.1D-02, 6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141114 10 C py 260 -0.128714 12 C pz
259 -0.127782 12 C py 224 0.112667 10 C py
107 -0.111007 5 H s 204 -0.111008 9 H s
221 0.107028 10 C pz 180 0.105082 8 C px
264 -0.104235 12 C pz 83 0.101701 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055134D-01
MO Center= 3.7D-02, 6.2D-02, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137325 11 H s 282 -0.137327 13 H s
17 0.115491 1 Cl py 182 0.108551 8 C pz
18 0.101690 1 Cl pz 84 0.101884 4 C py
389 0.099775 18 H s 409 -0.099816 20 H s
122 -0.093676 6 C px 151 0.093471 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011682D-01
MO Center= -2.2D+00, 5.5D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381390 1 Cl pz 17 -0.333931 1 Cl py
22 0.311844 1 Cl s 47 0.277332 2 C s
52 0.272711 2 C px 21 0.265470 1 Cl pz
9 -0.232513 1 Cl pz 20 -0.232519 1 Cl py
8 0.203501 1 Cl py 15 0.173626 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900682D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325661 1 Cl py 18 0.285592 1 Cl pz
20 0.227330 1 Cl py 21 0.199359 1 Cl pz
8 -0.195748 1 Cl py 9 -0.171663 1 Cl pz
14 0.145764 1 Cl py 83 -0.132993 4 C px
180 0.129900 8 C px 15 0.127829 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.264145D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787269 15 C s 129 1.721095 6 C s
158 1.721339 7 C s 245 -1.163603 11 H s
284 -1.163717 13 H s 304 1.003730 14 C s
362 1.003859 16 C s 70 -0.912918 3 H s
109 -0.827174 5 H s 206 -0.827121 9 H s
Vector 48 Occ=0.000000D+00 E= 9.763325D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.217107 6 C s 158 3.217077 7 C s
333 2.983748 15 C s 226 -2.342141 10 C s
265 -2.341876 12 C s 70 1.508769 3 H s
441 -1.404007 23 H s 51 -1.325812 2 C s
381 -1.266323 17 H s 401 -1.266146 19 H s
Vector 49 Occ=0.000000D+00 E= 1.349564D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273796 23 H s 109 -1.474876 5 H s
206 -1.474482 9 H s 391 -1.480110 18 H s
411 -1.480009 20 H s 334 -1.461285 15 C px
70 -1.355019 3 H s 421 1.282915 21 H s
461 1.282822 25 H s 22 1.218991 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.481723D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.511457 14 C s 362 -2.511248 16 C s
189 -2.364883 8 C py 109 -2.300639 5 H s
206 2.300963 9 H s 93 -2.228408 4 C pz
431 -1.933542 22 H s 471 1.933582 26 H s
227 -1.702638 10 C px 266 1.638256 12 C px
Vector 51 Occ=0.000000D+00 E= 2.566152D-02
MO Center= -1.7D+00, -5.1D-02, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.358749 1 Cl s 51 -3.729039 2 C s
52 2.793059 2 C px 333 -2.284565 15 C s
391 -1.762712 18 H s 411 -1.762552 20 H s
23 1.606344 1 Cl px 90 -1.453983 4 C s
187 -1.453795 8 C s 421 -1.192653 21 H s
Vector 52 Occ=0.000000D+00 E= 3.226868D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.725460 3 H s 109 -2.246780 5 H s
206 -2.244035 9 H s 54 2.208410 2 C pz
451 2.047247 24 H s 189 2.004529 8 C py
53 -1.981579 2 C py 93 -1.934398 4 C pz
51 1.832646 2 C s 22 -1.819405 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300788D-02
MO Center= 7.2D-01, 9.7D-02, -8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.221132 11 H s 284 -3.221287 13 H s
268 -2.568746 12 C pz 228 -2.431435 10 C py
391 1.944282 18 H s 411 -1.944772 20 H s
109 -1.909423 5 H s 206 1.912585 9 H s
92 -1.873245 4 C py 431 1.765428 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776046D-02
MO Center= 9.3D-01, -2.8D-02, 7.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.911552 1 Cl s 52 5.312441 2 C px
441 -4.255207 23 H s 334 3.987626 15 C px
333 -3.038624 15 C s 70 -2.847862 3 H s
268 2.590018 12 C pz 245 2.573729 11 H s
284 2.574036 13 H s 109 -2.518582 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877516D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309273 5 H s 206 -3.309273 9 H s
421 -2.844468 21 H s 461 2.843649 25 H s
189 2.673648 8 C py 304 2.674937 14 C s
362 -2.674306 16 C s 391 2.571279 18 H s
411 -2.571675 20 H s 93 2.547796 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.236750D-02
MO Center= -7.5D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.315884 1 Cl s 52 3.651629 2 C px
441 2.004922 23 H s 391 1.861582 18 H s
411 1.860729 20 H s 23 1.503404 1 Cl px
431 -1.447636 22 H s 471 -1.448057 26 H s
245 -1.193591 11 H s 284 -1.194126 13 H s
Vector 57 Occ=0.000000D+00 E= 6.438740D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.522121 23 H s 70 4.380232 3 H s
421 4.336043 21 H s 461 4.338364 25 H s
245 -4.199573 11 H s 284 -4.197714 13 H s
334 3.464971 15 C px 51 -3.436858 2 C s
305 -2.894192 14 C px 363 -2.883609 16 C px
Vector 58 Occ=0.000000D+00 E= 6.661117D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.488875 18 H s 411 -5.488501 20 H s
159 -3.609105 7 C px 130 3.569902 6 C px
431 -3.531534 22 H s 471 3.531878 26 H s
421 3.280660 21 H s 461 -3.279058 25 H s
109 -3.168736 5 H s 206 3.166184 9 H s
Vector 59 Occ=0.000000D+00 E= 6.990403D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.542644 24 H s 333 -4.728836 15 C s
70 -4.450302 3 H s 52 4.361477 2 C px
431 -4.273756 22 H s 471 -4.273020 26 H s
109 3.943913 5 H s 206 3.946724 9 H s
22 3.845788 1 Cl s 334 3.658571 15 C px
Vector 60 Occ=0.000000D+00 E= 7.147877D-02
MO Center= 8.3D-01, -2.0D-02, 5.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.479802 11 H s 284 -7.480573 13 H s
268 -6.831937 12 C pz 228 -6.555860 10 C py
381 -6.100138 17 H s 401 6.100520 19 H s
189 5.246238 8 C py 93 5.161477 4 C pz
109 4.453669 5 H s 206 -4.453205 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151388D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.457928 2 C s 451 -6.376840 24 H s
129 -6.068033 6 C s 158 -6.067666 7 C s
333 5.433940 15 C s 441 4.444773 23 H s
334 -4.111604 15 C px 381 3.896612 17 H s
401 3.894585 19 H s 226 -3.225901 10 C s
Vector 62 Occ=0.000000D+00 E= 9.053010D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.913861 2 C s 226 -10.785078 10 C s
265 -10.785382 12 C s 333 8.726655 15 C s
451 -3.976152 24 H s 91 3.497707 4 C px
188 3.428361 8 C px 441 3.210268 23 H s
227 2.543245 10 C px 334 -2.533185 15 C px
Vector 63 Occ=0.000000D+00 E= 9.300680D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.006302 17 H s 401 -5.006185 19 H s
431 -3.184676 22 H s 471 3.184661 26 H s
130 -2.989830 6 C px 159 2.951584 7 C px
391 -2.514139 18 H s 411 2.514550 20 H s
188 -2.462143 8 C px 91 2.418083 4 C px
Vector 64 Occ=0.000000D+00 E= 9.483537D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.587462 2 C s 129 -7.475486 6 C s
158 -7.476939 7 C s 70 5.210893 3 H s
54 5.132387 2 C pz 22 -4.864977 1 Cl s
53 -4.592579 2 C py 226 -3.403599 10 C s
265 -3.402916 12 C s 90 3.319806 4 C s
Vector 65 Occ=0.000000D+00 E= 1.040930D-01
MO Center= 3.2D-01, -5.0D-01, 5.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.994533 18 H s 411 -8.994702 20 H s
381 -8.447655 17 H s 401 8.466054 19 H s
159 -8.114222 7 C px 130 8.055058 6 C px
431 7.419740 22 H s 471 -7.409588 26 H s
421 -6.764115 21 H s 461 6.761295 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046258D-01
MO Center= 1.1D-01, -8.3D-01, 9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.358961 10 C s 265 -15.360997 12 C s
51 15.008729 2 C s 333 13.798267 15 C s
91 6.031199 4 C px 188 5.901759 8 C px
451 5.558280 24 H s 381 -5.417023 17 H s
401 -5.387256 19 H s 129 5.035414 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088560D-01
MO Center= -9.5D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.159411 15 C s 22 -9.500081 1 Cl s
51 8.598252 2 C s 52 -6.535553 2 C px
441 5.458088 23 H s 381 4.903146 17 H s
401 4.905368 19 H s 334 -4.513577 15 C px
129 -4.368477 6 C s 158 -4.365909 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163179D-01
MO Center= 1.3D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.679055 4 C py 190 6.176203 8 C pz
304 6.090294 14 C s 362 -6.094623 16 C s
228 5.698613 10 C py 268 5.658921 12 C pz
109 5.366387 5 H s 206 -5.360528 9 H s
245 -5.277850 11 H s 284 5.267888 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167587D-01
MO Center= 8.7D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.497900 15 C s 51 -5.093925 2 C s
226 -4.449640 10 C s 265 -4.442459 12 C s
90 -4.355411 4 C s 187 -4.367041 8 C s
245 4.137386 11 H s 284 4.153462 13 H s
266 -3.599255 12 C px 93 -3.577000 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183416D-01
MO Center= -1.7D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.698172 2 C s 226 -7.381609 10 C s
265 -7.380298 12 C s 333 6.029980 15 C s
441 -4.860024 23 H s 391 4.790776 18 H s
411 4.792392 20 H s 22 -4.670122 1 Cl s
109 4.170853 5 H s 206 4.167765 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254945D-01
MO Center= 1.3D+00, -1.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.303675 15 C py 227 -3.837699 10 C px
336 3.773179 15 C pz 266 3.704837 12 C px
307 3.686126 14 C pz 364 3.630662 16 C py
91 3.251649 4 C px 188 -3.153122 8 C px
189 -2.727400 8 C py 268 2.674036 12 C pz
Vector 72 Occ=0.000000D+00 E= 1.257521D-01
MO Center= -2.1D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.142814 4 C pz 189 7.075014 8 C py
304 -6.834656 14 C s 362 6.832420 16 C s
267 -6.689861 12 C py 229 -6.089821 10 C pz
90 -4.759755 4 C s 187 4.758829 8 C s
381 4.613157 17 H s 401 -4.615026 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266808D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.662739 24 H s 22 7.062093 1 Cl s
52 6.900291 2 C px 226 -4.966403 10 C s
265 -4.964436 12 C s 334 4.912783 15 C px
70 4.594296 3 H s 129 4.103560 6 C s
158 4.099062 7 C s 441 -4.069440 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297249D-01
MO Center= 1.1D+00, 4.9D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.672238 2 C s 129 -10.030296 6 C s
158 -10.031306 7 C s 93 6.575381 4 C pz
189 -6.171942 8 C py 268 -5.524258 12 C pz
228 5.365409 10 C py 245 -4.533564 11 H s
284 -4.529405 13 H s 381 -4.057926 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321217D-01
MO Center= -1.3D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.203385 10 C pz 245 6.961062 11 H s
284 -6.961666 13 H s 267 6.733695 12 C py
268 -4.070909 12 C pz 228 -3.160019 10 C py
381 3.114544 17 H s 401 -3.116767 19 H s
307 -3.064354 14 C pz 364 -2.939043 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389691D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.590326 17 H s 401 -4.588054 19 H s
333 4.370687 15 C s 129 -3.809195 6 C s
158 -3.806624 7 C s 70 3.238739 3 H s
190 3.216428 8 C pz 92 -3.167309 4 C py
161 2.913112 7 C pz 188 -2.853357 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413553D-01
MO Center= 8.4D-01, -3.6D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.635885 6 C s 158 8.632931 7 C s
51 -7.711553 2 C s 22 7.060656 1 Cl s
52 6.408663 2 C px 451 -5.831977 24 H s
333 -5.642060 15 C s 266 5.175330 12 C px
227 5.079910 10 C px 70 -3.899851 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427789D-01
MO Center= -4.6D-01, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.304811 8 C py 93 6.142435 4 C pz
109 5.089717 5 H s 206 -5.081608 9 H s
90 -3.809445 4 C s 187 3.791271 8 C s
53 -3.711920 2 C py 188 -3.722354 8 C px
91 3.385165 4 C px 54 -3.264739 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438404D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.816279 15 C s 226 -6.328377 10 C s
265 -6.324026 12 C s 334 -5.607661 15 C px
90 -5.163406 4 C s 187 -5.171675 8 C s
451 -5.005037 24 H s 441 4.952192 23 H s
129 4.074720 6 C s 158 4.072350 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492533D-01
MO Center= 9.4D-01, 3.9D-02, -3.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.047232 8 C py 93 7.007438 4 C pz
229 6.299039 10 C pz 267 5.853257 12 C py
109 5.056581 5 H s 206 -5.057601 9 H s
306 4.705395 14 C py 365 4.664645 16 C pz
159 -4.430288 7 C px 130 4.381722 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527163D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.428345 15 C px 51 8.278768 2 C s
441 8.172293 23 H s 70 7.197736 3 H s
22 -6.859722 1 Cl s 54 5.727465 2 C pz
52 -5.589964 2 C px 53 -5.230630 2 C py
268 -4.037404 12 C pz 228 3.969679 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569572D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.544668 1 Cl s 52 9.581416 2 C px
333 -6.457494 15 C s 70 -6.012333 3 H s
268 5.649503 12 C pz 228 -5.405287 10 C py
92 -5.326950 4 C py 129 -5.348978 6 C s
158 -5.346230 7 C s 245 5.171052 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622554D-01
MO Center= 1.3D+00, -4.0D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.977401 14 C s 362 -12.973222 16 C s
90 8.214844 4 C s 187 -8.214769 8 C s
226 -7.201592 10 C s 265 7.206443 12 C s
129 6.889775 6 C s 158 -6.896059 7 C s
267 5.944681 12 C py 229 5.822062 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633894D-01
MO Center= -1.4D+00, -7.8D-02, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.817637 2 C s 54 7.407291 2 C pz
53 -6.360619 2 C py 70 5.506808 3 H s
226 -5.109842 10 C s 265 -5.106525 12 C s
381 -4.419998 17 H s 401 -4.420822 19 H s
129 -4.330438 6 C s 158 -4.334175 7 C s
Vector 85 Occ=0.000000D+00 E= 1.692970D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.761356 15 C s 451 -8.857083 24 H s
22 -8.736016 1 Cl s 51 8.640809 2 C s
70 8.464585 3 H s 52 -7.561947 2 C px
431 6.776532 22 H s 471 6.769120 26 H s
54 6.169310 2 C pz 53 -5.689211 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695510D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.348104 21 H s 461 -8.344424 25 H s
268 -7.554403 12 C pz 228 -7.314840 10 C py
381 -7.286856 17 H s 401 7.270084 19 H s
245 6.785044 11 H s 284 -6.800919 13 H s
391 6.615705 18 H s 411 -6.606546 20 H s
Vector 87 Occ=0.000000D+00 E= 1.750112D-01
MO Center= -3.6D-01, -5.5D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.150682 6 C s 158 -7.150122 7 C s
304 6.570325 14 C s 362 -6.569113 16 C s
90 6.059747 4 C s 187 -6.063459 8 C s
189 5.852650 8 C py 381 -5.430362 17 H s
401 5.430510 19 H s 391 -5.387283 18 H s
Vector 88 Occ=0.000000D+00 E= 1.794286D-01
MO Center= 4.5D-02, 6.2D-02, -6.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.129959 10 C py 268 10.105707 12 C pz
245 -7.472056 11 H s 284 7.474248 13 H s
93 -5.864595 4 C pz 189 -5.892540 8 C py
307 -5.708054 14 C pz 364 -5.365501 16 C py
391 5.175536 18 H s 411 -5.174964 20 H s
Vector 89 Occ=0.000000D+00 E= 1.818684D-01
MO Center= 1.2D+00, 1.2D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.386483 16 C px 305 9.206864 14 C px
334 -8.350235 15 C px 333 -7.360153 15 C s
421 -6.146367 21 H s 461 -6.148478 25 H s
51 5.550528 2 C s 90 5.021525 4 C s
187 5.021887 8 C s 441 4.380804 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852832D-01
MO Center= 8.6D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.329019 24 H s 381 -9.278829 17 H s
401 -9.276905 19 H s 129 8.559864 6 C s
158 8.561115 7 C s 51 -7.034759 2 C s
131 -5.372653 6 C py 161 5.235964 7 C pz
22 5.066487 1 Cl s 190 -5.062816 8 C pz
Vector 91 Occ=0.000000D+00 E= 1.897863D-01
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.980928 2 C s 226 -11.142953 10 C s
265 -11.145451 12 C s 90 10.260547 4 C s
187 10.259050 8 C s 227 8.153243 10 C px
91 7.955562 4 C px 266 7.955980 12 C px
188 7.861411 8 C px 129 -7.064973 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938612D-01
MO Center= 1.9D-01, -9.2D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.873819 14 C s 362 -13.876420 16 C s
92 11.939210 4 C py 190 11.957526 8 C pz
53 9.001769 2 C py 90 8.404449 4 C s
187 -8.402465 8 C s 54 7.891263 2 C pz
381 7.872447 17 H s 401 -7.876070 19 H s
Vector 93 Occ=0.000000D+00 E= 1.990512D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.431710 14 C s 362 -16.436056 16 C s
268 13.251555 12 C pz 228 12.768724 10 C py
90 10.633735 4 C s 187 -10.628810 8 C s
245 -8.217806 11 H s 284 8.216567 13 H s
129 7.974416 6 C s 158 -7.971631 7 C s
Vector 94 Occ=0.000000D+00 E= 2.012246D-01
MO Center= 1.2D+00, -7.3D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.764704 15 C s 451 -15.993230 24 H s
51 13.819030 2 C s 334 -12.665401 15 C px
129 -12.486808 6 C s 158 -12.494303 7 C s
226 -8.846965 10 C s 265 -8.840315 12 C s
266 -8.415406 12 C px 441 8.366372 23 H s
Vector 95 Occ=0.000000D+00 E= 2.038034D-01
MO Center= -2.8D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.443921 6 C px 159 -18.274029 7 C px
381 -15.721656 17 H s 401 15.763250 19 H s
91 -15.097275 4 C px 188 15.070201 8 C px
267 -14.282019 12 C py 229 -13.669490 10 C pz
391 10.701789 18 H s 411 -10.709513 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097017D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.461669 10 C px 266 -16.533732 12 C px
304 -16.172257 14 C s 362 16.163164 16 C s
307 -15.076990 14 C pz 335 -14.392007 15 C py
364 -13.996832 16 C py 336 -12.626696 15 C pz
365 9.269122 16 C pz 265 -8.879707 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108554D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.486843 15 C s 52 -28.323687 2 C px
226 -27.790057 10 C s 265 -27.782446 12 C s
22 -23.612291 1 Cl s 129 18.790258 6 C s
158 18.792249 7 C s 51 14.451142 2 C s
91 14.340840 4 C px 188 14.138943 8 C px
Vector 98 Occ=0.000000D+00 E= 2.124949D-01
MO Center= 3.9D-01, -7.2D-02, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.563815 2 C s 226 -23.581819 10 C s
265 -23.566512 12 C s 129 -19.458307 6 C s
158 -19.472295 7 C s 90 14.031242 4 C s
187 14.016488 8 C s 333 10.468703 15 C s
266 9.774526 12 C px 451 9.562012 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179678D-01
MO Center= -5.6D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.935410 7 C py 132 21.354056 6 C pz
190 -16.359647 8 C pz 92 -15.154744 4 C py
266 -13.183634 12 C px 227 12.943850 10 C px
90 12.719508 4 C s 187 -12.727116 8 C s
93 11.913889 4 C pz 229 11.540619 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267902D-01
MO Center= 7.2D-01, -1.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.315981 15 C s 226 -17.161756 10 C s
265 -17.161840 12 C s 90 -10.104107 4 C s
187 -10.104906 8 C s 93 -7.273658 4 C pz
189 7.292892 8 C py 129 7.140651 6 C s
158 7.141718 7 C s 307 -6.599913 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.341042D-01
MO Center= 2.6D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.808285 10 C s 265 13.813193 12 C s
129 -9.744404 6 C s 158 -9.751429 7 C s
333 -6.815506 15 C s 52 -6.452560 2 C px
90 5.866082 4 C s 187 5.856685 8 C s
190 5.830554 8 C pz 363 5.710852 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394399D-01
MO Center= -4.5D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.616708 8 C pz 229 -17.277972 10 C pz
92 16.770847 4 C py 267 -16.699204 12 C py
53 13.832861 2 C py 93 -12.418538 4 C pz
54 12.134990 2 C pz 160 -10.610176 7 C py
91 -10.057949 4 C px 188 9.803022 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436351D-01
MO Center= 5.6D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.748105 12 C py 304 30.207393 14 C s
362 -30.206814 16 C s 229 29.812030 10 C pz
90 24.775374 4 C s 187 -24.803206 8 C s
129 19.772895 6 C s 158 -19.642316 7 C s
228 19.155072 10 C py 268 14.807651 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459622D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.431419 6 C s 158 25.540124 7 C s
226 -24.582214 10 C s 265 -24.658193 12 C s
333 10.759149 15 C s 93 -10.615705 4 C pz
189 10.311049 8 C py 91 9.205255 4 C px
188 9.032564 8 C px 227 8.747377 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544513D-01
MO Center= 1.0D+00, 2.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.285789 2 C px 22 15.610107 1 Cl s
129 14.124768 6 C s 158 14.121281 7 C s
226 -10.883531 10 C s 265 -10.882835 12 C s
266 9.933546 12 C px 227 9.843246 10 C px
334 8.151161 15 C px 451 7.405191 24 H s
Vector 106 Occ=0.000000D+00 E= 2.713552D-01
MO Center= 1.9D-01, 6.2D-02, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.373029 2 C px 129 18.265994 6 C s
158 18.268347 7 C s 22 17.462472 1 Cl s
226 -17.175044 10 C s 265 -17.177266 12 C s
333 13.337025 15 C s 90 -11.851430 4 C s
187 -11.847658 8 C s 51 -9.776728 2 C s
Vector 107 Occ=0.000000D+00 E= 2.744851D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.894045 7 C py 132 10.234972 6 C pz
190 -8.527161 8 C pz 92 -7.943244 4 C py
307 7.969935 14 C pz 364 7.780639 16 C py
53 -6.493596 2 C py 335 6.302994 15 C py
226 -5.944256 10 C s 265 5.945702 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778031D-01
MO Center= -8.9D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.277637 1 Cl s 52 40.218644 2 C px
333 -32.248365 15 C s 266 13.695800 12 C px
227 13.585988 10 C px 23 11.937785 1 Cl px
129 10.981819 6 C s 158 10.974912 7 C s
226 -8.658051 10 C s 229 8.662739 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859128D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.713906 2 C s 333 10.480751 15 C s
90 -9.977125 4 C s 187 -9.981712 8 C s
22 9.803728 1 Cl s 266 -5.294213 12 C px
227 -5.262327 10 C px 304 4.127824 14 C s
362 4.121493 16 C s 52 3.758888 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985099D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.765377 2 C s 333 16.709568 15 C s
226 -13.469619 10 C s 265 -13.475878 12 C s
54 7.140886 2 C pz 381 -6.939416 17 H s
401 -6.939546 19 H s 53 -6.278761 2 C py
161 6.042000 7 C pz 129 -5.760247 6 C s
Vector 111 Occ=0.000000D+00 E= 2.993635D-01
MO Center= 8.2D-01, -4.7D-02, 8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.288749 12 C py 229 9.684446 10 C pz
189 -9.275895 8 C py 93 -9.082625 4 C pz
159 7.235266 7 C px 130 -7.072851 6 C px
91 6.091042 4 C px 305 -5.928107 14 C px
363 5.869769 16 C px 188 -5.726382 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032671D-01
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.119275 12 C px 227 16.908311 10 C px
365 16.516284 16 C pz 306 15.651989 14 C py
90 12.257372 4 C s 187 -12.258199 8 C s
431 10.445281 22 H s 471 -10.444566 26 H s
129 9.415361 6 C s 158 -9.416385 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114643D-01
MO Center= 1.2D+00, -8.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.396049 2 C s 334 -10.566476 15 C px
329 -8.253610 15 C s 441 8.202163 23 H s
159 -7.408854 7 C px 129 -7.158567 6 C s
130 -7.175266 6 C px 158 -7.176726 7 C s
54 6.321566 2 C pz 131 -5.561099 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152094D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.212858 12 C px 188 -6.123385 8 C px
227 -6.099869 10 C px 91 6.065116 4 C px
125 -5.967227 6 C s 154 5.946230 7 C s
335 5.514750 15 C py 307 5.243042 14 C pz
222 -5.132683 10 C s 261 5.124481 12 C s
Vector 115 Occ=0.000000D+00 E= 3.160354D-01
MO Center= 6.5D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.996716 2 C px 22 22.502303 1 Cl s
333 -14.414557 15 C s 51 -12.492606 2 C s
334 11.477039 15 C px 54 -8.776392 2 C pz
53 8.568760 2 C py 226 8.094496 10 C s
265 8.089030 12 C s 91 -7.548493 4 C px
Vector 116 Occ=0.000000D+00 E= 3.255969D-01
MO Center= 6.7D-01, -1.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.628832 8 C py 93 11.728141 4 C pz
267 -10.506888 12 C py 227 10.422107 10 C px
229 -9.971398 10 C pz 266 -9.991950 12 C px
109 6.293714 5 H s 206 -6.301715 9 H s
92 6.206911 4 C py 91 -5.008300 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276194D-01
MO Center= 6.4D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.022173 10 C s 265 18.022318 12 C s
129 -15.870351 6 C s 158 -15.860966 7 C s
52 -15.354596 2 C px 22 -13.029637 1 Cl s
266 -9.368376 12 C px 227 -9.300119 10 C px
86 6.664509 4 C s 183 6.656658 8 C s
Vector 118 Occ=0.000000D+00 E= 3.316274D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.859327 2 C s 90 14.784491 4 C s
187 14.788908 8 C s 129 -14.114509 6 C s
158 -14.110128 7 C s 226 -13.129988 10 C s
265 -13.132745 12 C s 52 12.647726 2 C px
266 11.501891 12 C px 227 11.291389 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346686D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.705999 14 C s 362 -13.701744 16 C s
92 8.384630 4 C py 228 8.422310 10 C py
268 7.857945 12 C pz 109 7.644545 5 H s
188 -7.622703 8 C px 206 -7.645639 9 H s
190 7.337604 8 C pz 91 7.075491 4 C px
Vector 120 Occ=0.000000D+00 E= 3.439950D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.253546 2 C s 129 -25.754550 6 C s
158 -25.753987 7 C s 22 -23.649333 1 Cl s
90 18.143235 4 C s 187 18.140906 8 C s
226 -15.904700 10 C s 265 -15.903242 12 C s
333 15.846744 15 C s 93 15.676961 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.482861D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.755138 12 C pz 228 23.182470 10 C py
93 -15.492800 4 C pz 189 -14.443623 8 C py
245 -12.944569 11 H s 284 12.944645 13 H s
222 10.160126 10 C s 261 -10.161004 12 C s
190 9.444620 8 C pz 92 7.540611 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588896D-01
MO Center= 8.2D-01, 1.3D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.300862 2 C s 226 -27.950285 10 C s
265 -27.776414 12 C s 333 25.343269 15 C s
22 -13.792611 1 Cl s 54 9.075744 2 C pz
53 -8.142322 2 C py 70 5.407842 3 H s
90 5.350347 4 C s 187 5.262719 8 C s
Vector 123 Occ=0.000000D+00 E= 3.591113D-01
MO Center= 7.4D-01, 8.3D-03, 3.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.893294 12 C pz 229 -8.423042 10 C pz
228 7.873900 10 C py 267 -7.221035 12 C py
189 -6.919399 8 C py 284 6.719930 13 H s
93 -6.663816 4 C pz 245 -6.665785 11 H s
125 6.178677 6 C s 154 -6.157329 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707902D-01
MO Center= -8.6D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.765668 7 C px 130 21.464156 6 C px
391 13.349314 18 H s 411 -13.348062 20 H s
188 12.236126 8 C px 91 -12.121200 4 C px
304 -10.342567 14 C s 362 10.341336 16 C s
381 -10.331503 17 H s 401 10.330443 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802594D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.469971 15 C s 129 -15.799976 6 C s
158 -15.795055 7 C s 334 -14.399949 15 C px
266 -11.990620 12 C px 227 -11.678010 10 C px
451 -11.691065 24 H s 304 9.836915 14 C s
362 9.845656 16 C s 92 -9.300526 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826328D-01
MO Center= 1.3D-01, 5.3D-02, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.627296 4 C pz 130 -10.887833 6 C px
189 10.930260 8 C py 159 10.656077 7 C px
53 -8.342664 2 C py 304 -8.033052 14 C s
362 8.016295 16 C s 228 -7.817552 10 C py
268 -7.625631 12 C pz 54 -7.308455 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.917694D-01
MO Center= 6.6D-01, -6.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.879202 2 C s 129 -20.681188 6 C s
158 -20.670234 7 C s 333 -16.550235 15 C s
90 11.168992 4 C s 187 11.181594 8 C s
266 8.452057 12 C px 227 8.277628 10 C px
304 -8.077975 14 C s 362 -8.047065 16 C s
Vector 128 Occ=0.000000D+00 E= 3.943327D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.275780 14 C s 362 -32.281629 16 C s
90 20.928446 4 C s 187 -20.913413 8 C s
129 17.781207 6 C s 158 -17.805382 7 C s
226 -16.041537 10 C s 265 16.033914 12 C s
364 9.724410 16 C py 307 9.383896 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.317089D-01
MO Center= -5.8D-01, 4.6D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.043704 10 C s 265 9.045041 12 C s
54 -6.629619 2 C pz 51 -6.466717 2 C s
53 5.736079 2 C py 47 5.320052 2 C s
70 -5.163998 3 H s 329 -4.371949 15 C s
333 -4.028614 15 C s 129 -3.765293 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335296D-01
MO Center= 3.5D-01, -3.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.107878 2 C px 22 13.733473 1 Cl s
333 -10.591516 15 C s 51 -8.974071 2 C s
125 -7.355015 6 C s 154 -7.353093 7 C s
268 6.755296 12 C pz 228 -6.093146 10 C py
334 -5.787657 15 C px 441 5.439923 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397760D-01
MO Center= -8.2D-01, -8.0D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.662414 1 Cl s 52 14.539577 2 C px
333 -8.737595 15 C s 125 7.929899 6 C s
154 7.927176 7 C s 451 7.959411 24 H s
51 -6.899941 2 C s 334 6.188546 15 C px
381 -5.885959 17 H s 401 -5.883130 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453606D-01
MO Center= -4.6D-01, -1.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.799233 4 C s 183 -7.797411 8 C s
267 7.041118 12 C py 229 6.775441 10 C pz
90 6.084932 4 C s 187 -6.085042 8 C s
222 5.736747 10 C s 261 -5.740379 12 C s
129 5.315265 6 C s 158 -5.317715 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564718D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.445650 14 C s 362 -14.437746 16 C s
90 10.450152 4 C s 187 -10.451904 8 C s
265 9.006472 12 C s 129 8.867832 6 C s
158 -8.873791 7 C s 226 -8.899013 10 C s
92 5.911288 4 C py 190 5.740831 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577699D-01
MO Center= 9.6D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.922300 10 C s 265 19.875293 12 C s
51 -17.374844 2 C s 52 -10.122145 2 C px
333 -9.784257 15 C s 22 -8.640551 1 Cl s
54 -7.159901 2 C pz 227 -6.940206 10 C px
266 -6.942238 12 C px 329 -5.973240 15 C s
Vector 135 Occ=0.000000D+00 E= 4.681920D-01
MO Center= 1.2D-01, -8.9D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.486436 2 C s 129 -8.750931 6 C s
158 -8.747262 7 C s 333 5.833572 15 C s
329 5.625720 15 C s 47 4.352654 2 C s
226 -3.787239 10 C s 265 -3.790870 12 C s
190 3.532747 8 C pz 334 -3.391972 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779395D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.942327 1 Cl s 52 14.162170 2 C px
51 -9.733827 2 C s 333 -8.486117 15 C s
334 5.907357 15 C px 90 -5.821645 4 C s
129 5.802905 6 C s 158 5.804204 7 C s
187 -5.818920 8 C s 47 -5.606635 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836702D-01
MO Center= -6.0D-02, 6.2D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.166106 6 C s 158 10.167971 7 C s
226 -6.702847 10 C s 265 -6.703535 12 C s
329 6.127199 15 C s 333 5.131087 15 C s
86 4.576879 4 C s 183 4.574572 8 C s
268 -4.455102 12 C pz 51 -4.413366 2 C s
Vector 138 Occ=0.000000D+00 E= 4.995136D-01
MO Center= -1.1D+00, 9.8D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.586804 14 C s 362 -14.584632 16 C s
90 10.361275 4 C s 187 -10.354560 8 C s
129 8.617178 6 C s 158 -8.624100 7 C s
226 -6.941667 10 C s 265 6.933887 12 C s
267 6.078523 12 C py 229 5.618806 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.081529D-01
MO Center= 1.7D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.904472 14 C s 362 -11.905166 16 C s
90 6.239412 4 C s 187 -6.230391 8 C s
86 -6.124025 4 C s 183 6.138954 8 C s
129 5.385798 6 C s 158 -5.372990 7 C s
266 -4.717154 12 C px 227 4.452931 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111451D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.170138 2 C s 226 -15.060269 10 C s
265 -15.068452 12 C s 333 14.952822 15 C s
22 -8.963367 1 Cl s 47 -7.927124 2 C s
91 5.921398 4 C px 188 5.840414 8 C px
267 5.658352 12 C py 229 -5.559801 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182427D-01
MO Center= 4.3D-01, 2.9D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.587624 10 C s 265 14.601500 12 C s
333 -12.518693 15 C s 300 -8.978083 14 C s
358 -8.982349 16 C s 90 7.484158 4 C s
187 7.461422 8 C s 22 -5.331534 1 Cl s
129 -5.173710 6 C s 158 -5.192810 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188550D-01
MO Center= 9.3D-01, -1.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.479561 4 C s 187 -9.495511 8 C s
129 8.107776 6 C s 158 -8.102698 7 C s
304 7.765996 14 C s 362 -7.764516 16 C s
222 6.602909 10 C s 261 -6.601993 12 C s
267 6.151452 12 C py 226 -5.762397 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228294D-01
MO Center= 4.0D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.427257 1 Cl s 129 13.448296 6 C s
158 13.447082 7 C s 51 -10.860436 2 C s
226 -8.130331 10 C s 265 -8.129257 12 C s
52 7.145877 2 C px 93 -6.497821 4 C pz
189 6.505548 8 C py 90 -6.161905 4 C s
Vector 144 Occ=0.000000D+00 E= 5.323288D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.040753 1 Cl s 51 -12.523747 2 C s
333 -11.333577 15 C s 52 10.879839 2 C px
129 9.131174 6 C s 158 9.128977 7 C s
300 6.221549 14 C s 358 6.219226 16 C s
329 -5.807821 15 C s 266 5.157354 12 C px
Vector 145 Occ=0.000000D+00 E= 5.444389D-01
MO Center= 1.2D+00, -2.5D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.627822 4 C s 183 -7.627972 8 C s
267 6.955452 12 C py 229 6.685561 10 C pz
431 -6.145315 22 H s 471 6.144581 26 H s
306 -5.540793 14 C py 365 -5.089263 16 C pz
381 5.037947 17 H s 401 -5.035985 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525252D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.305988 15 C s 129 7.830919 6 C s
158 7.840248 7 C s 226 -7.586629 10 C s
265 -7.594634 12 C s 451 -7.096778 24 H s
47 6.504402 2 C s 381 5.019468 17 H s
401 5.030199 19 H s 161 -4.745796 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548967D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.176996 10 C s 261 -7.179588 12 C s
90 4.921472 4 C s 187 -4.931897 8 C s
363 -4.752448 16 C px 305 4.718704 14 C px
131 4.440157 6 C py 161 4.207350 7 C pz
381 4.189849 17 H s 401 -4.181181 19 H s
Vector 148 Occ=0.000000D+00 E= 5.614004D-01
MO Center= 5.4D-01, -2.8D-02, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.028979 6 C s 154 -10.026580 7 C s
304 7.962617 14 C s 362 -7.962313 16 C s
229 7.675287 10 C pz 267 7.588192 12 C py
90 5.553971 4 C s 187 -5.557725 8 C s
226 -3.986873 10 C s 265 3.980394 12 C s
Vector 149 Occ=0.000000D+00 E= 5.667144D-01
MO Center= 5.2D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.341286 15 C s 226 -6.988223 10 C s
265 -6.993142 12 C s 329 6.369263 15 C s
129 4.738706 6 C s 158 4.744176 7 C s
90 -3.853584 4 C s 187 -3.846445 8 C s
86 3.684900 4 C s 183 3.681755 8 C s
Vector 150 Occ=0.000000D+00 E= 5.814694D-01
MO Center= 1.6D-01, 8.9D-02, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.340720 2 C px 22 8.735330 1 Cl s
51 6.445598 2 C s 333 -5.735476 15 C s
329 -5.372401 15 C s 300 4.275924 14 C s
358 4.267734 16 C s 190 4.221648 8 C pz
92 -4.162342 4 C py 86 3.833140 4 C s
Vector 151 Occ=0.000000D+00 E= 5.834851D-01
MO Center= 8.4D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.379019 2 C s 226 -13.185828 10 C s
265 -13.187857 12 C s 22 -7.322301 1 Cl s
333 5.786480 15 C s 222 5.356329 10 C s
261 5.358941 12 C s 129 5.185876 6 C s
158 5.188968 7 C s 334 -4.618153 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842498D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.957308 10 C s 261 -6.952306 12 C s
300 6.823240 14 C s 358 -6.805794 16 C s
228 4.379465 10 C py 268 4.372493 12 C pz
306 -4.137142 14 C py 365 -4.138039 16 C pz
130 3.865747 6 C px 159 -3.831174 7 C px
Vector 153 Occ=0.000000D+00 E= 5.876137D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.599360 14 C s 358 8.610958 16 C s
333 -8.305796 15 C s 329 -8.132322 15 C s
47 -4.927078 2 C s 304 -4.344941 14 C s
362 -4.340718 16 C s 70 4.243207 3 H s
129 4.234106 6 C s 158 4.236424 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935562D-01
MO Center= -5.7D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.241088 10 C s 261 -6.235215 12 C s
229 3.984979 10 C pz 267 3.975547 12 C py
224 -2.722581 10 C py 127 2.540229 6 C py
264 -2.487065 12 C pz 364 -2.473787 16 C py
156 2.376296 7 C py 304 -2.363636 14 C s
Vector 155 Occ=0.000000D+00 E= 5.979440D-01
MO Center= 3.3D-01, -2.4D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.257474 15 C s 226 -5.883717 10 C s
265 -5.884598 12 C s 51 -5.427009 2 C s
222 5.443531 10 C s 261 5.433626 12 C s
22 5.287590 1 Cl s 90 -5.107085 4 C s
187 -5.104874 8 C s 129 4.632090 6 C s
Vector 156 Occ=0.000000D+00 E= 6.025903D-01
MO Center= 7.7D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.764570 6 C s 154 -9.767009 7 C s
222 9.487844 10 C s 261 -9.500342 12 C s
304 -7.655585 14 C s 362 7.657646 16 C s
267 -5.155554 12 C py 229 -5.009774 10 C pz
91 -4.381371 4 C px 161 -4.371825 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178896D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.639451 6 C s 154 12.640039 7 C s
86 11.734459 4 C s 183 -11.732872 8 C s
222 8.357847 10 C s 261 -8.355413 12 C s
304 -6.287961 14 C s 362 6.288067 16 C s
161 4.368685 7 C pz 131 4.310357 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204721D-01
MO Center= 1.6D+00, -3.4D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.557823 15 C s 451 -6.550894 24 H s
226 6.380705 10 C s 265 6.380858 12 C s
129 -6.054537 6 C s 158 -6.055050 7 C s
300 -4.656262 14 C s 358 -4.651119 16 C s
47 4.460342 2 C s 69 -4.216613 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250624D-01
MO Center= 4.2D-01, -5.1D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.694878 2 C s 52 10.261738 2 C px
22 8.848564 1 Cl s 86 -8.768402 4 C s
183 -8.769061 8 C s 129 7.700124 6 C s
158 7.698656 7 C s 226 -6.706433 10 C s
265 -6.705275 12 C s 54 -6.265508 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341439D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.901630 10 C px 266 -7.928099 12 C px
125 7.545088 6 C s 154 -7.544982 7 C s
300 -7.380220 14 C s 358 7.394059 16 C s
90 5.738809 4 C s 187 -5.729696 8 C s
304 5.096162 14 C s 362 -5.102343 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379554D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.923682 6 C s 158 13.926436 7 C s
226 -13.853425 10 C s 265 -13.856312 12 C s
22 13.256493 1 Cl s 52 10.600941 2 C px
300 9.727445 14 C s 358 9.720116 16 C s
227 9.093126 10 C px 266 9.113862 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423822D-01
MO Center= 2.1D-01, -1.8D-02, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.532370 1 Cl s 51 -20.427364 2 C s
52 10.123948 2 C px 90 -10.112469 4 C s
187 -10.114381 8 C s 125 9.467917 6 C s
154 9.455844 7 C s 129 5.923211 6 C s
329 -5.952555 15 C s 158 5.922154 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507995D-01
MO Center= 8.1D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.601386 2 C px 51 11.638308 2 C s
22 8.886325 1 Cl s 226 -8.518407 10 C s
265 -8.522917 12 C s 334 6.464752 15 C px
227 6.297975 10 C px 266 6.252746 12 C px
268 6.156749 12 C pz 228 -5.290632 10 C py
Vector 164 Occ=0.000000D+00 E= 6.532094D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.110839 14 C s 362 -14.109613 16 C s
267 13.124447 12 C py 229 12.762490 10 C pz
130 -9.752621 6 C px 159 9.525118 7 C px
222 -9.427098 10 C s 261 9.417088 12 C s
227 -9.081750 10 C px 91 8.905710 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617675D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.781971 10 C s 261 8.779312 12 C s
92 8.058728 4 C py 190 8.020880 8 C pz
160 -7.486205 7 C py 132 -7.342054 6 C pz
365 5.899604 16 C pz 306 5.854669 14 C py
304 4.814101 14 C s 362 -4.815104 16 C s
Vector 166 Occ=0.000000D+00 E= 6.654840D-01
MO Center= 8.9D-01, -4.1D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.192265 12 C px 365 10.131873 16 C pz
227 9.906646 10 C px 306 9.269469 14 C py
90 8.756736 4 C s 187 -8.757738 8 C s
307 -7.741639 14 C pz 364 -6.548771 16 C py
335 -6.010632 15 C py 159 -5.661019 7 C px
Vector 167 Occ=0.000000D+00 E= 6.670623D-01
MO Center= -4.2D-01, -6.0D-02, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.198999 1 Cl s 226 -21.555884 10 C s
265 -21.568985 12 C s 51 19.793169 2 C s
52 19.496628 2 C px 227 9.892560 10 C px
266 9.941387 12 C px 6 -7.423871 1 Cl s
329 7.450360 15 C s 54 6.005770 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.741178D-01
MO Center= 4.4D-01, 4.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.085198 10 C s 261 -10.081789 12 C s
228 9.663513 10 C py 268 9.670127 12 C pz
300 5.927484 14 C s 358 -5.928317 16 C s
245 -5.151439 11 H s 284 5.150788 13 H s
244 -4.932632 11 H s 283 4.933196 13 H s
Vector 169 Occ=0.000000D+00 E= 6.807255D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.523294 6 C s 158 16.530999 7 C s
329 13.814242 15 C s 51 -11.667835 2 C s
334 8.536875 15 C px 125 -7.603038 6 C s
154 -7.607155 7 C s 159 7.214011 7 C px
130 7.041321 6 C px 86 -6.761938 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931531D-01
MO Center= 4.3D-01, 3.8D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.735489 8 C py 93 12.626359 4 C pz
222 -10.468047 10 C s 261 10.469342 12 C s
109 6.969402 5 H s 206 -6.968141 9 H s
268 -6.621892 12 C pz 159 6.460163 7 C px
130 -6.394004 6 C px 227 5.993299 10 C px
Vector 171 Occ=0.000000D+00 E= 6.990844D-01
MO Center= 1.7D-01, -3.2D-02, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.517857 12 C pz 228 17.850420 10 C py
93 -12.884408 4 C pz 189 -12.238892 8 C py
159 11.514335 7 C px 130 -11.239349 6 C px
245 -7.948117 11 H s 284 7.951544 13 H s
222 7.768875 10 C s 261 -7.786792 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008197D-01
MO Center= 1.4D+00, -1.9D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.434196 6 C s 158 -18.436159 7 C s
51 16.968029 2 C s 334 -14.248307 15 C px
333 9.452220 15 C s 363 7.412982 16 C px
305 7.282532 14 C px 450 -6.910023 24 H s
93 6.487516 4 C pz 227 -6.425428 10 C px
Vector 173 Occ=0.000000D+00 E= 7.043950D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.533489 2 C s 226 -33.725354 10 C s
265 -33.723314 12 C s 333 32.458050 15 C s
22 -20.517978 1 Cl s 129 -17.156914 6 C s
158 -17.158448 7 C s 54 13.838116 2 C pz
334 -13.014522 15 C px 53 -12.556912 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131302D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.443412 6 C px 159 -13.450610 7 C px
304 12.303041 14 C s 362 -12.305276 16 C s
90 12.022800 4 C s 187 -12.015272 8 C s
300 9.555216 14 C s 358 -9.555767 16 C s
267 8.821086 12 C py 229 8.339294 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.186558D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.547492 15 C s 47 -17.186417 2 C s
226 -15.168125 10 C s 265 -15.163263 12 C s
129 11.786260 6 C s 158 11.781685 7 C s
86 10.636209 4 C s 183 10.641965 8 C s
189 6.814815 8 C py 329 -6.782726 15 C s
Vector 176 Occ=0.000000D+00 E= 7.207511D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.386029 2 C s 226 -18.956131 10 C s
265 -18.961076 12 C s 333 14.757931 15 C s
22 -11.953667 1 Cl s 268 -11.047923 12 C pz
228 10.688920 10 C py 329 10.037446 15 C s
54 9.702679 2 C pz 53 -8.736160 2 C py
Vector 177 Occ=0.000000D+00 E= 7.275115D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.344455 2 C s 129 -16.578275 6 C s
158 -16.575564 7 C s 90 14.965464 4 C s
187 14.966668 8 C s 222 13.272658 10 C s
261 13.269609 12 C s 226 -11.021300 10 C s
265 -11.025947 12 C s 93 10.839688 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333178D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.771985 14 C s 362 -28.775419 16 C s
90 19.650676 4 C s 187 -19.644735 8 C s
129 17.789990 6 C s 158 -17.785769 7 C s
226 -16.311648 10 C s 265 16.295139 12 C s
92 9.879776 4 C py 189 9.272451 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490884D-01
MO Center= 9.5D-02, 1.5D-02, -2.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.529355 4 C s 183 -15.495376 8 C s
266 4.554520 12 C px 227 -4.481330 10 C px
154 4.153095 7 C s 362 3.984446 16 C s
304 -3.946604 14 C s 358 -3.956624 16 C s
300 3.925714 14 C s 82 -3.893114 4 C s
Vector 180 Occ=0.000000D+00 E= 7.497222D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.038219 2 C s 222 14.040921 10 C s
261 14.004024 12 C s 226 -12.357683 10 C s
265 -12.364415 12 C s 52 11.838124 2 C px
22 11.740417 1 Cl s 125 7.680087 6 C s
154 7.547482 7 C s 51 6.755406 2 C s
Vector 181 Occ=0.000000D+00 E= 7.652072D-01
MO Center= -1.1D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.706372 4 C s 183 -18.699136 8 C s
304 -11.614855 14 C s 362 11.607849 16 C s
222 -7.823976 10 C s 261 7.845199 12 C s
90 -5.610853 4 C s 187 5.616344 8 C s
92 -5.504841 4 C py 300 -5.527837 14 C s
Vector 182 Occ=0.000000D+00 E= 7.694866D-01
MO Center= 4.6D-01, -5.4D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.824387 2 C s 333 17.256804 15 C s
329 -11.176717 15 C s 86 -9.917401 4 C s
183 -9.933278 8 C s 52 -6.626594 2 C px
226 -6.199906 10 C s 265 -6.212928 12 C s
22 -5.934326 1 Cl s 43 -5.654906 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828399D-01
MO Center= 1.3D-01, 8.4D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.400151 1 Cl s 52 10.635929 2 C px
86 -8.855572 4 C s 183 -8.851400 8 C s
333 -8.673479 15 C s 300 -6.381559 14 C s
358 -6.391051 16 C s 268 5.490705 12 C pz
6 -4.937397 1 Cl s 228 -4.867401 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975663D-01
MO Center= 5.0D-01, -1.2D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.747083 2 C s 329 12.032216 15 C s
333 -10.508214 15 C s 86 10.186762 4 C s
183 10.184641 8 C s 125 -9.495331 6 C s
154 -9.493653 7 C s 47 6.941067 2 C s
226 -6.923485 10 C s 265 -6.925379 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042780D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.432037 14 C s 358 -11.414433 16 C s
222 -9.987059 10 C s 261 9.992201 12 C s
125 -6.969665 6 C s 154 6.968994 7 C s
86 -5.566347 4 C s 183 5.566358 8 C s
93 4.987800 4 C pz 189 4.973595 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332357D-01
MO Center= 5.6D-01, 2.4D-02, -2.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.589069 4 C s 183 16.588365 8 C s
329 12.733526 15 C s 300 -8.565130 14 C s
358 -8.574313 16 C s 6 6.527143 1 Cl s
51 -6.416524 2 C s 222 -5.994929 10 C s
261 -5.986399 12 C s 125 -5.425434 6 C s
Vector 187 Occ=0.000000D+00 E= 8.504129D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.049938 10 C s 261 -14.071194 12 C s
125 13.072285 6 C s 154 -13.068281 7 C s
304 -4.613526 14 C s 362 4.609629 16 C s
86 4.463019 4 C s 183 -4.478881 8 C s
358 3.533487 16 C s 300 -3.509642 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606269D-01
MO Center= -5.8D-01, 4.8D-02, -8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.666815 15 C s 300 -8.286618 14 C s
358 -8.281244 16 C s 222 7.624255 10 C s
261 7.565331 12 C s 51 5.154028 2 C s
226 -4.781186 10 C s 265 -4.778975 12 C s
86 4.219493 4 C s 183 4.215701 8 C s
Vector 189 Occ=0.000000D+00 E= 8.739733D-01
MO Center= 5.5D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.691061 6 C s 154 -19.694456 7 C s
86 -6.407885 4 C s 183 6.405655 8 C s
222 6.043344 10 C s 261 -6.047426 12 C s
121 -4.896332 6 C s 150 4.898432 7 C s
127 3.337293 6 C py 157 3.301496 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.918814D-01
MO Center= -7.8D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.227440 1 Cl s 52 14.194446 2 C px
129 8.729857 6 C s 158 8.725592 7 C s
51 -8.217857 2 C s 90 -5.803421 4 C s
187 -5.804220 8 C s 86 5.387681 4 C s
183 5.384610 8 C s 6 5.101950 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.112912D-01
MO Center= 1.1D-01, -5.4D-01, 6.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.954495 6 C s 154 -12.954980 7 C s
222 8.881380 10 C s 261 -8.843351 12 C s
121 -3.555737 6 C s 150 3.560314 7 C s
88 3.108978 4 C py 186 2.903735 8 C pz
86 2.739383 4 C s 183 -2.710905 8 C s
Vector 192 Occ=0.000000D+00 E= 9.140436D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.146800 15 C s 300 -9.366254 14 C s
358 -9.361973 16 C s 261 4.693772 12 C s
222 4.613741 10 C s 47 3.567622 2 C s
325 -3.527854 15 C s 268 -3.380469 12 C pz
51 -3.321726 2 C s 228 3.146546 10 C py
Vector 193 Occ=0.000000D+00 E= 9.357936D-01
MO Center= 3.3D-01, -1.6D-02, 3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.411471 4 C s 183 -16.395868 8 C s
222 12.950539 10 C s 261 -12.958081 12 C s
129 5.818712 6 C s 158 -5.818438 7 C s
262 5.065495 12 C px 223 -5.007959 10 C px
226 -4.716141 10 C s 265 4.717170 12 C s
Vector 194 Occ=0.000000D+00 E= 9.402634D-01
MO Center= -4.0D-01, 2.4D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.767577 2 C s 86 -11.159969 4 C s
183 -11.189093 8 C s 6 -8.482252 1 Cl s
329 -6.642371 15 C s 222 6.113214 10 C s
261 6.127529 12 C s 52 -3.684379 2 C px
43 -3.081408 2 C s 5 2.925747 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.491787D-01
MO Center= 8.6D-01, -2.1D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.327975 10 C s 261 6.312836 12 C s
300 -4.889572 14 C s 358 -4.904829 16 C s
86 -3.864644 4 C s 183 -3.870751 8 C s
329 3.518846 15 C s 6 2.759724 1 Cl s
129 2.235346 6 C s 158 2.232753 7 C s
Vector 196 Occ=0.000000D+00 E= 9.501644D-01
MO Center= 7.8D-01, 1.4D-02, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.669958 4 C s 183 11.667584 8 C s
329 -10.978944 15 C s 47 -10.561854 2 C s
300 9.804924 14 C s 358 9.813211 16 C s
22 5.017869 1 Cl s 333 5.013376 15 C s
90 -4.186332 4 C s 187 -4.185266 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669197D-01
MO Center= 7.5D-01, -2.0D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.429511 10 C s 261 -29.432597 12 C s
300 22.041374 14 C s 358 -22.029878 16 C s
125 7.634132 6 C s 154 -7.642204 7 C s
218 -6.722800 10 C s 257 6.722961 12 C s
226 -5.528074 10 C s 265 5.520551 12 C s
Vector 198 Occ=0.000000D+00 E= 9.881702D-01
MO Center= 1.0D+00, -1.6D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.346032 2 C s 86 -8.911908 4 C s
183 -8.926162 8 C s 51 -8.009295 2 C s
22 4.977500 1 Cl s 125 4.674837 6 C s
154 4.676268 7 C s 451 -3.136800 24 H s
90 -2.847008 4 C s 187 -2.851891 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003883D+00
MO Center= -3.2D-01, -1.9D-02, 8.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.785396 4 C s 183 15.794332 8 C s
51 12.599960 2 C s 47 -9.474097 2 C s
226 -9.419299 10 C s 265 -9.422854 12 C s
329 8.438272 15 C s 333 7.350384 15 C s
6 -5.140867 1 Cl s 125 -5.025338 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014878D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.804646 10 C s 261 -13.800546 12 C s
125 9.603924 6 C s 154 -9.602371 7 C s
86 -9.041100 4 C s 183 9.023153 8 C s
268 5.180332 12 C pz 228 4.877519 10 C py
300 4.582875 14 C s 358 -4.590052 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044316D+00
MO Center= 7.4D-01, -2.1D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.187157 14 C s 358 9.176430 16 C s
226 -7.516309 10 C s 265 -7.513810 12 C s
22 6.898896 1 Cl s 125 5.545773 6 C s
154 5.556923 7 C s 129 5.049638 6 C s
158 5.044897 7 C s 47 4.932298 2 C s
Vector 202 Occ=0.000000D+00 E= 1.049638D+00
MO Center= -1.4D-01, -1.3D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.546039 2 C s 51 10.318492 2 C s
6 -7.430572 1 Cl s 226 -7.351660 10 C s
265 -7.350554 12 C s 86 -6.977149 4 C s
183 -6.988281 8 C s 333 5.034231 15 C s
22 -4.544724 1 Cl s 125 -4.069058 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098916D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.968513 4 C s 183 -17.974764 8 C s
125 -12.068688 6 C s 154 12.070242 7 C s
222 11.248409 10 C s 261 -11.243136 12 C s
304 -8.052617 14 C s 362 8.052856 16 C s
185 4.960891 8 C py 89 4.918581 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105886D+00
MO Center= 4.7D-01, 3.9D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.208600 10 C s 265 11.226201 12 C s
51 -9.869285 2 C s 86 6.397796 4 C s
183 6.269049 8 C s 261 -5.982812 12 C s
222 -5.865907 10 C s 47 -5.799429 2 C s
52 -5.260526 2 C px 266 -4.517175 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107535D+00
MO Center= 1.0D+00, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.250192 15 C s 51 4.937128 2 C s
47 -3.609542 2 C s 451 -3.123301 24 H s
226 -2.930975 10 C s 54 2.915549 2 C pz
265 -2.927688 12 C s 53 -2.582954 2 C py
70 2.553025 3 H s 86 2.442916 4 C s
Vector 206 Occ=0.000000D+00 E= 1.110619D+00
MO Center= 8.7D-01, -5.3D-02, 9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.835834 10 C s 261 -31.819106 12 C s
86 30.028248 4 C s 183 -30.049997 8 C s
125 -18.347424 6 C s 154 18.363134 7 C s
304 -14.219373 14 C s 362 14.217053 16 C s
300 10.876626 14 C s 358 -10.861116 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131644D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.656616 14 C s 358 -9.639359 16 C s
222 6.699105 10 C s 261 -6.704561 12 C s
304 -5.496869 14 C s 362 5.495027 16 C s
93 -3.929137 4 C pz 262 -3.939573 12 C px
223 3.868815 10 C px 189 -3.834202 8 C py
Vector 208 Occ=0.000000D+00 E= 1.137962D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.965468 15 C s 300 9.525905 14 C s
358 9.556915 16 C s 125 6.906430 6 C s
154 6.873255 7 C s 22 2.863705 1 Cl s
325 2.631281 15 C s 222 -2.372749 10 C s
261 -2.338889 12 C s 121 -2.315401 6 C s
Vector 209 Occ=0.000000D+00 E= 1.156794D+00
MO Center= 8.0D-01, -4.3D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.254973 6 C s 154 -13.255810 7 C s
86 -9.201975 4 C s 183 9.191165 8 C s
89 -4.558781 4 C pz 185 -4.557139 8 C py
157 3.707658 7 C pz 127 3.559948 6 C py
304 3.567019 14 C s 362 -3.561162 16 C s
Vector 210 Occ=0.000000D+00 E= 1.161085D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.937806 2 C s 226 -8.845027 10 C s
265 -8.841415 12 C s 333 4.343454 15 C s
54 3.292533 2 C pz 266 3.122114 12 C px
227 3.086429 10 C px 47 -2.977244 2 C s
53 -2.831166 2 C py 90 2.826659 4 C s
Vector 211 Occ=0.000000D+00 E= 1.176058D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.695442 14 C s 358 8.697677 16 C s
47 7.429979 2 C s 222 -4.138220 10 C s
261 -4.134446 12 C s 329 -3.835902 15 C s
125 -3.280820 6 C s 154 -3.290129 7 C s
226 -3.130168 10 C s 265 -3.134468 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188498D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.954182 10 C px 262 -3.828830 12 C px
155 -3.600841 7 C px 126 3.490551 6 C px
267 3.242919 12 C py 87 -3.072859 4 C px
184 3.063933 8 C px 229 3.046267 10 C pz
128 3.028024 6 C pz 156 2.865806 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192120D+00
MO Center= 9.6D-01, -1.6D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.021920 10 C s 261 -15.033827 12 C s
125 -11.832133 6 C s 154 11.824970 7 C s
86 11.751412 4 C s 183 -11.738822 8 C s
300 11.153346 14 C s 358 -11.150132 16 C s
304 -6.515421 14 C s 362 6.516289 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204285D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.784887 2 C s 226 -12.152070 10 C s
265 -12.158832 12 C s 86 -8.592552 4 C s
183 -8.576421 8 C s 333 6.761836 15 C s
300 5.443576 14 C s 358 5.459387 16 C s
261 5.232569 12 C s 222 5.191270 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218561D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.566640 10 C s 261 -23.562184 12 C s
86 14.845151 4 C s 183 -14.855102 8 C s
300 12.955604 14 C s 358 -12.937569 16 C s
125 -9.224977 6 C s 154 9.226303 7 C s
304 -7.770512 14 C s 362 7.765725 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230794D+00
MO Center= 8.5D-01, 1.0D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.794903 7 C s 125 7.724313 6 C s
158 3.795007 7 C s 362 3.807727 16 C s
222 3.766461 10 C s 304 -3.774381 14 C s
129 -3.746432 6 C s 261 -3.481920 12 C s
300 -3.437396 14 C s 90 -3.368447 4 C s
Vector 217 Occ=0.000000D+00 E= 1.230986D+00
MO Center= 1.6D+00, -5.3D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.970092 2 C s 358 10.021724 16 C s
300 9.904933 14 C s 265 -8.473922 12 C s
47 -8.390414 2 C s 226 -8.389293 10 C s
333 7.538949 15 C s 261 -7.244654 12 C s
222 -7.090035 10 C s 183 4.616875 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231790D+00
MO Center= 7.4D-01, -1.7D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.628742 4 C s 183 15.645770 8 C s
51 12.778785 2 C s 222 -11.842670 10 C s
261 -11.816704 12 C s 300 7.680731 14 C s
358 7.697931 16 C s 333 6.302227 15 C s
226 -5.732806 10 C s 265 -5.737776 12 C s
Vector 219 Occ=0.000000D+00 E= 1.244154D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.532281 15 C s 47 7.184475 2 C s
300 -6.508952 14 C s 358 -6.504652 16 C s
51 -4.990462 2 C s 332 -4.212562 15 C pz
331 3.726544 15 C py 451 -3.463209 24 H s
261 3.031879 12 C s 222 2.958838 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245303D+00
MO Center= 6.4D-01, -3.7D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.477287 6 C s 154 15.487943 7 C s
86 14.788936 4 C s 183 -14.804132 8 C s
304 -6.450103 14 C s 362 6.463288 16 C s
222 6.124473 10 C s 261 -6.106012 12 C s
266 5.192788 12 C px 227 -5.121149 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255967D+00
MO Center= 2.2D-01, -3.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.363193 6 C s 154 -15.369887 7 C s
222 -8.733967 10 C s 261 8.739281 12 C s
127 6.230376 6 C py 157 6.092115 7 C pz
86 -6.028194 4 C s 183 6.030779 8 C s
304 3.924874 14 C s 362 -3.925832 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261976D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.296623 10 C s 261 -18.185965 12 C s
300 8.482742 14 C s 154 -8.324138 7 C s
358 -8.345922 16 C s 125 8.230448 6 C s
183 6.194534 8 C s 86 -6.043123 4 C s
224 -5.092111 10 C py 187 -5.013453 8 C s
Vector 223 Occ=0.000000D+00 E= 1.262465D+00
MO Center= 7.0D-01, -1.3D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.365097 15 C s 51 6.987247 2 C s
22 -5.776698 1 Cl s 333 5.132705 15 C s
52 -4.236135 2 C px 54 3.836005 2 C pz
226 -3.812329 10 C s 265 -3.610754 12 C s
53 -3.523871 2 C py 6 -3.345314 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279939D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.303102 4 C s 183 9.291856 8 C s
129 -6.715316 6 C s 158 -6.716692 7 C s
333 5.135998 15 C s 125 -4.373818 6 C s
154 -4.354726 7 C s 89 3.745010 4 C pz
185 -3.687322 8 C py 334 -3.565937 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294157D+00
MO Center= 7.4D-01, 5.0D-03, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.495730 14 C s 358 -6.503663 16 C s
125 6.256571 6 C s 154 -6.267786 7 C s
222 4.969056 10 C s 261 -4.964111 12 C s
304 -4.235280 14 C s 362 4.233579 16 C s
86 2.669351 4 C s 183 -2.655989 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300220D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.477526 2 C s 86 -8.249021 4 C s
183 -8.246760 8 C s 50 5.370305 2 C pz
48 4.609567 2 C px 49 -4.534994 2 C py
125 4.502983 6 C s 154 4.481253 7 C s
43 -4.115387 2 C s 185 3.350958 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313731D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.311398 2 C s 226 -10.442689 10 C s
265 -10.439554 12 C s 47 6.573784 2 C s
129 -6.536513 6 C s 158 -6.540052 7 C s
90 6.001226 4 C s 187 5.996003 8 C s
329 4.774512 15 C s 266 4.696013 12 C px
Vector 228 Occ=0.000000D+00 E= 1.320115D+00
MO Center= 1.2D+00, 3.6D-03, 4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.020812 10 C s 261 -9.004346 12 C s
263 -8.040924 12 C py 225 -7.910426 10 C pz
304 -7.868647 14 C s 362 7.867267 16 C s
86 5.552486 4 C s 183 -5.537216 8 C s
300 -4.784661 14 C s 358 4.768864 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326019D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.040902 14 C s 358 9.013083 16 C s
51 8.398125 2 C s 226 -6.235375 10 C s
265 -6.237757 12 C s 329 -5.098793 15 C s
301 -4.283341 14 C px 359 -4.287660 16 C px
47 -3.950220 2 C s 125 3.895185 6 C s
Vector 230 Occ=0.000000D+00 E= 1.327257D+00
MO Center= 9.4D-01, -2.0D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.268076 16 C s 300 6.236054 14 C s
86 5.487956 4 C s 183 -5.480041 8 C s
304 -5.069833 14 C s 362 5.076865 16 C s
222 4.655225 10 C s 261 -4.649691 12 C s
184 -3.920337 8 C px 87 3.818995 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344123D+00
MO Center= 6.9D-01, -7.0D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.026329 2 C s 226 -14.186372 10 C s
265 -14.181811 12 C s 333 14.174160 15 C s
329 12.860169 15 C s 47 9.578489 2 C s
22 -8.288882 1 Cl s 52 -6.670026 2 C px
300 -6.413683 14 C s 358 -6.403572 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354758D+00
MO Center= 7.3D-01, 5.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.377585 2 C s 226 -10.672599 10 C s
265 -10.668293 12 C s 51 6.358727 2 C s
125 -4.517922 6 C s 154 -4.510135 7 C s
48 4.194430 2 C px 52 3.882784 2 C px
22 3.852804 1 Cl s 129 3.605351 6 C s
Vector 233 Occ=0.000000D+00 E= 1.357875D+00
MO Center= -2.1D-01, -4.2D-02, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.464203 4 C s 183 -16.470323 8 C s
300 -8.407350 14 C s 358 8.406723 16 C s
189 5.256138 8 C py 93 5.124850 4 C pz
223 -5.010074 10 C px 262 4.909832 12 C px
49 4.595602 2 C py 128 4.274400 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360177D+00
MO Center= 2.1D-01, -6.8D-02, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.742442 4 C s 183 -3.736452 8 C s
300 -3.656074 14 C s 358 3.660789 16 C s
224 -3.114077 10 C py 262 3.055609 12 C px
361 -2.980287 16 C pz 223 -2.873241 10 C px
302 -2.852567 14 C py 264 -2.777970 12 C pz
Vector 235 Occ=0.000000D+00 E= 1.378488D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.952906 2 C s 51 -17.452575 2 C s
129 8.600081 6 C s 158 8.604146 7 C s
43 -8.434290 2 C s 86 -5.305631 4 C s
183 -5.299613 8 C s 90 -4.947459 4 C s
187 -4.944671 8 C s 64 -4.851597 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386140D+00
MO Center= 9.1D-01, -2.3D-03, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.178311 2 C s 300 -11.673482 14 C s
358 -11.652031 16 C s 329 9.792546 15 C s
51 7.344926 2 C s 183 -6.073658 8 C s
86 -6.000612 4 C s 129 -5.881379 6 C s
158 -5.890034 7 C s 48 4.849647 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390225D+00
MO Center= 6.3D-01, -2.5D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.865790 4 C s 183 -17.818086 8 C s
222 17.828030 10 C s 261 -17.854514 12 C s
304 -13.505361 14 C s 362 13.499027 16 C s
224 -6.665835 10 C py 159 -6.377608 7 C px
130 6.338126 6 C px 264 -6.367281 12 C pz
Vector 238 Occ=0.000000D+00 E= 1.394526D+00
MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.695849 15 C s 300 -9.926385 14 C s
358 -9.946701 16 C s 125 -8.816251 6 C s
154 -8.827338 7 C s 183 7.521038 8 C s
86 7.458752 4 C s 226 -6.381143 10 C s
265 -6.379078 12 C s 333 5.912584 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404569D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.989250 4 C s 183 -13.984938 8 C s
304 -11.487818 14 C s 362 11.490280 16 C s
90 -8.307740 4 C s 187 8.306667 8 C s
125 -7.126272 6 C s 154 7.109267 7 C s
300 -6.817713 14 C s 358 6.793192 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418867D+00
MO Center= 8.3D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.758361 4 C s 183 5.695423 8 C s
329 5.227576 15 C s 47 -5.096245 2 C s
51 -3.457031 2 C s 129 3.036789 6 C s
158 3.031500 7 C s 332 -3.039392 15 C pz
154 -2.824942 7 C s 125 -2.666212 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419846D+00
MO Center= 8.0D-01, -1.3D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.668512 6 C s 154 -10.624988 7 C s
186 4.863632 8 C pz 88 4.832386 4 C py
183 -4.623803 8 C s 86 4.548573 4 C s
155 -3.194395 7 C px 126 3.154250 6 C px
222 3.032830 10 C s 261 -3.046316 12 C s
Vector 242 Occ=0.000000D+00 E= 1.433765D+00
MO Center= 5.3D-01, -9.1D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.569680 10 C s 261 -10.565846 12 C s
86 -6.345559 4 C s 183 6.359420 8 C s
125 -5.738254 6 C s 154 5.715144 7 C s
88 -5.284199 4 C py 300 5.169622 14 C s
358 -5.183533 16 C s 186 -5.054340 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437448D+00
MO Center= 7.5D-01, -7.6D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.515261 1 Cl s 52 6.219561 2 C px
125 4.632653 6 C s 154 4.650637 7 C s
329 -4.040239 15 C s 226 -3.635405 10 C s
265 -3.623987 12 C s 300 3.369820 14 C s
358 3.356556 16 C s 129 2.269150 6 C s
Vector 244 Occ=0.000000D+00 E= 1.440188D+00
MO Center= 5.6D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.975426 2 C s 125 -5.998778 6 C s
154 -5.994685 7 C s 300 4.417137 14 C s
358 4.411369 16 C s 329 -3.145441 15 C s
43 3.088040 2 C s 47 -3.011106 2 C s
89 2.767800 4 C pz 451 2.528192 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451171D+00
MO Center= 7.7D-01, -5.4D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.103239 15 C s 86 11.319216 4 C s
183 11.326279 8 C s 47 -5.727620 2 C s
334 -5.333092 15 C px 222 -5.197958 10 C s
261 -5.213308 12 C s 226 4.954641 10 C s
265 4.954820 12 C s 330 -4.315450 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452218D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.880682 14 C s 358 8.853612 16 C s
125 8.354401 6 C s 154 -8.372366 7 C s
157 4.216318 7 C pz 127 3.964163 6 C py
87 3.475315 4 C px 184 -3.442780 8 C px
222 -3.257638 10 C s 261 3.200040 12 C s
Vector 247 Occ=0.000000D+00 E= 1.463558D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.610120 12 C px 227 6.518957 10 C px
92 5.761844 4 C py 190 5.683305 8 C pz
365 5.595934 16 C pz 125 5.451189 6 C s
154 -5.454726 7 C s 306 5.248325 14 C py
90 4.437290 4 C s 187 -4.436363 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474315D+00
MO Center= 3.2D-01, -5.2D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.760140 6 C s 154 -9.745529 7 C s
159 -7.545003 7 C px 130 7.444283 6 C px
91 -5.483235 4 C px 188 5.409296 8 C px
228 -4.290189 10 C py 268 -4.196052 12 C pz
380 -3.679016 17 H s 400 3.673119 19 H s
Vector 249 Occ=0.000000D+00 E= 1.478783D+00
MO Center= 8.1D-01, -1.6D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.797594 2 C s 333 9.791887 15 C s
52 -6.842439 2 C px 22 -5.848784 1 Cl s
154 5.574208 7 C s 125 5.513714 6 C s
222 -5.052625 10 C s 261 -5.034071 12 C s
329 -4.857129 15 C s 334 -4.515102 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488878D+00
MO Center= 4.0D-01, -1.6D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.669425 2 C s 333 12.611433 15 C s
226 -11.691401 10 C s 265 -11.690891 12 C s
47 11.172728 2 C s 329 8.967885 15 C s
22 -5.431341 1 Cl s 54 4.309587 2 C pz
222 -4.258449 10 C s 261 -4.250337 12 C s
Vector 251 Occ=0.000000D+00 E= 1.494699D+00
MO Center= 3.9D-01, -5.2D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.914599 6 C s 154 -25.903038 7 C s
222 16.164732 10 C s 261 -16.170355 12 C s
300 -14.937324 14 C s 358 14.912238 16 C s
121 -6.370900 6 C s 150 6.364212 7 C s
296 4.922322 14 C s 354 -4.913976 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495279D+00
MO Center= 6.0D-01, -1.2D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.441761 4 C s 183 14.472106 8 C s
222 -11.031261 10 C s 261 -10.945497 12 C s
47 -10.536666 2 C s 129 -7.258227 6 C s
158 -7.262956 7 C s 51 7.153212 2 C s
329 -3.638229 15 C s 333 3.571484 15 C s
Vector 253 Occ=0.000000D+00 E= 1.502513D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.416942 10 C s 261 -16.441738 12 C s
125 9.487260 6 C s 154 -9.464623 7 C s
86 9.056172 4 C s 183 -8.958290 8 C s
304 -8.534446 14 C s 362 8.554310 16 C s
224 -6.260781 10 C py 264 -6.052991 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504846D+00
MO Center= 8.7D-01, -3.0D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.088278 2 C s 22 -8.143156 1 Cl s
226 -7.947787 10 C s 265 -7.942617 12 C s
333 7.345508 15 C s 90 6.130986 4 C s
187 6.130098 8 C s 129 -5.784783 6 C s
158 -5.779398 7 C s 47 -5.164610 2 C s
Vector 255 Occ=0.000000D+00 E= 1.517082D+00
MO Center= 3.8D-01, -1.3D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.473676 15 C s 300 -10.081917 14 C s
358 -10.097014 16 C s 222 9.437546 10 C s
261 9.483314 12 C s 329 7.738730 15 C s
266 -4.055059 12 C px 227 -4.017108 10 C px
52 -3.870663 2 C px 304 3.724610 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518545D+00
MO Center= 2.8D-01, -3.1D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.630211 10 C s 261 -9.610887 12 C s
262 5.438758 12 C px 223 -5.289969 10 C px
304 -4.964529 14 C s 362 4.975845 16 C s
86 4.596613 4 C s 183 -4.579142 8 C s
159 -3.692924 7 C px 92 -3.639932 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537061D+00
MO Center= 8.0D-01, 1.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.265740 4 C s 183 12.291180 8 C s
300 -8.666907 14 C s 358 -8.680057 16 C s
51 -7.648480 2 C s 47 6.857712 2 C s
329 6.357041 15 C s 22 5.926408 1 Cl s
54 -4.538523 2 C pz 52 4.478277 2 C px
Vector 258 Occ=0.000000D+00 E= 1.551596D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.976571 10 C s 261 -14.918466 12 C s
86 7.201872 4 C s 183 -7.199168 8 C s
304 -6.782725 14 C s 362 6.773539 16 C s
185 3.312346 8 C py 89 3.246825 4 C pz
300 3.188526 14 C s 358 -3.203850 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555325D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.621725 2 C s 226 -11.130339 10 C s
265 -11.125253 12 C s 222 11.020134 10 C s
261 11.062632 12 C s 329 11.035533 15 C s
22 -9.516176 1 Cl s 333 7.221190 15 C s
52 -6.422886 2 C px 268 -6.286492 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560714D+00
MO Center= 6.0D-01, -1.6D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.923279 2 C s 47 8.854249 2 C s
52 7.129523 2 C px 129 -6.353536 6 C s
158 -6.352264 7 C s 226 -6.063481 10 C s
265 -6.068134 12 C s 329 -5.888900 15 C s
90 4.849360 4 C s 187 4.852270 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566201D+00
MO Center= 1.2D+00, -1.6D-03, 5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.602663 10 C s 261 -16.618760 12 C s
125 14.350104 6 C s 154 -14.345561 7 C s
226 -7.279045 10 C s 265 7.288537 12 C s
90 7.039935 4 C s 187 -7.037349 8 C s
300 6.681528 14 C s 358 -6.677201 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574399D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.891191 2 C s 129 -9.709283 6 C s
158 -9.710194 7 C s 333 9.247574 15 C s
334 -9.079457 15 C px 86 -5.875370 4 C s
183 -5.878491 8 C s 47 5.283713 2 C s
22 -5.121477 1 Cl s 125 -4.541343 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590360D+00
MO Center= 5.6D-01, -1.5D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.256075 1 Cl s 86 -8.186132 4 C s
183 -8.198104 8 C s 52 8.122295 2 C px
47 -8.068744 2 C s 333 -6.828890 15 C s
334 6.063089 15 C px 43 4.969476 2 C s
129 4.884800 6 C s 158 4.878047 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597724D+00
MO Center= 1.4D+00, 2.2D-02, 3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.462487 6 C s 154 -8.459631 7 C s
268 -7.023038 12 C pz 228 -6.959278 10 C py
129 -5.051081 6 C s 158 5.047841 7 C s
300 -5.054352 14 C s 358 5.057718 16 C s
90 -4.860575 4 C s 187 4.864800 8 C s
Vector 265 Occ=0.000000D+00 E= 1.609465D+00
MO Center= 3.1D-01, -3.1D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.930819 4 C s 183 -16.920541 8 C s
47 16.268893 2 C s 300 6.650281 14 C s
358 6.653821 16 C s 329 -6.594465 15 C s
88 -4.216114 4 C py 82 4.036726 4 C s
179 4.035033 8 C s 51 -3.842342 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622656D+00
MO Center= 6.1D-01, 4.8D-02, -2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.829934 15 C s 300 -10.986812 14 C s
358 -10.994590 16 C s 125 -7.579946 6 C s
154 -7.583976 7 C s 129 -7.139353 6 C s
158 -7.152356 7 C s 51 6.017273 2 C s
325 -4.081121 15 C s 268 4.043623 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.624087D+00
MO Center= 6.8D-01, -5.5D-02, 9.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.555261 10 C s 261 -12.552742 12 C s
304 -8.650052 14 C s 362 8.650784 16 C s
86 8.196155 4 C s 183 -8.221869 8 C s
125 -3.683200 6 C s 154 3.684654 7 C s
262 3.229347 12 C px 223 -3.179853 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628530D+00
MO Center= -1.0D-01, -3.0D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.310619 8 C py 304 7.299666 14 C s
362 -7.299167 16 C s 93 6.953838 4 C pz
129 6.396886 6 C s 158 -6.378658 7 C s
90 6.054461 4 C s 187 -6.065786 8 C s
226 -6.029606 10 C s 265 6.025875 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638514D+00
MO Center= 6.9D-01, -1.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.951929 4 C s 183 13.945604 8 C s
47 -12.557063 2 C s 333 10.922261 15 C s
226 -6.704960 10 C s 265 -6.707726 12 C s
329 -5.437809 15 C s 51 4.318411 2 C s
43 4.010533 2 C s 48 -3.865808 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655572D+00
MO Center= 2.1D-01, -5.4D-02, 7.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.525417 4 C s 183 -15.544194 8 C s
125 -11.279046 6 C s 154 11.280416 7 C s
222 -9.373051 10 C s 261 9.370791 12 C s
189 -6.277423 8 C py 93 -6.093811 4 C pz
264 4.936207 12 C pz 224 4.383133 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660508D+00
MO Center= 1.5D+00, -4.6D-01, 5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.695594 2 C s 86 -9.398031 4 C s
183 -9.338817 8 C s 22 4.937370 1 Cl s
52 4.810186 2 C px 329 4.520460 15 C s
51 -4.476679 2 C s 129 3.686897 6 C s
158 3.701648 7 C s 333 3.473281 15 C s
Vector 272 Occ=0.000000D+00 E= 1.669155D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.286440 10 C s 261 -28.294408 12 C s
86 22.501889 4 C s 183 -22.503317 8 C s
304 -10.893527 14 C s 362 10.895473 16 C s
224 -6.088293 10 C py 218 -6.030235 10 C s
257 6.031451 12 C s 262 5.915371 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673442D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.701706 15 C s 329 8.885411 15 C s
226 -8.096600 10 C s 265 -8.095201 12 C s
86 7.236285 4 C s 183 7.239735 8 C s
129 4.618422 6 C s 158 4.614743 7 C s
300 -3.906001 14 C s 358 -3.920715 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700564D+00
MO Center= 5.3D-01, 1.6D-02, 7.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.643547 15 C s 47 11.203135 2 C s
358 -10.977320 16 C s 300 -10.859238 14 C s
226 10.769987 10 C s 265 10.814094 12 C s
51 -8.173333 2 C s 125 -7.958226 6 C s
154 -7.939018 7 C s 333 -7.723415 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703499D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.047577 10 C s 261 -28.081452 12 C s
300 15.022412 14 C s 358 -14.931529 16 C s
86 8.307636 4 C s 183 -8.307311 8 C s
268 6.853441 12 C pz 227 -6.061837 10 C px
228 6.075681 10 C py 218 -6.018185 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709253D+00
MO Center= -5.5D-02, -9.1D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.856856 4 C s 183 15.870058 8 C s
329 9.102126 15 C s 22 7.236661 1 Cl s
47 -6.917695 2 C s 52 6.455995 2 C px
333 -4.989189 15 C s 82 -4.013568 4 C s
179 -4.015246 8 C s 325 -3.996024 15 C s
Vector 277 Occ=0.000000D+00 E= 1.730752D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.928071 14 C s 362 -10.931166 16 C s
222 -7.773157 10 C s 261 7.784749 12 C s
90 6.031026 4 C s 187 -6.024300 8 C s
125 4.170496 6 C s 154 -4.168413 7 C s
129 3.718260 6 C s 158 -3.728082 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740654D+00
MO Center= 4.9D-01, -8.0D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.314226 6 C s 154 -11.315027 7 C s
222 -10.833703 10 C s 261 10.816460 12 C s
304 6.918282 14 C s 362 -6.917082 16 C s
86 -5.854127 4 C s 183 5.875287 8 C s
263 4.540302 12 C py 225 4.373942 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782300D+00
MO Center= 3.0D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.789008 2 C s 329 -13.693002 15 C s
183 -11.107413 8 C s 86 -10.642999 4 C s
300 8.494270 14 C s 358 8.194346 16 C s
222 7.977699 10 C s 261 7.640904 12 C s
330 4.633893 15 C px 50 4.376571 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.783007D+00
MO Center= 4.7D-01, -2.2D-02, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.791605 4 C s 183 -26.635743 8 C s
125 -21.560307 6 C s 154 21.610055 7 C s
261 -19.118489 12 C s 222 19.011862 10 C s
358 -17.590673 16 C s 300 17.437738 14 C s
304 -12.438802 14 C s 362 12.457868 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798345D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -19.552720 4 C s 183 -19.492878 8 C s
51 17.911515 2 C s 47 14.578614 2 C s
222 14.470249 10 C s 261 14.529642 12 C s
129 -8.694771 6 C s 158 -8.673552 7 C s
329 -6.174328 15 C s 226 -5.934906 10 C s
Vector 282 Occ=0.000000D+00 E= 1.815348D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.396045 10 C s 265 7.264075 12 C s
86 -6.658974 4 C s 333 -5.836001 15 C s
51 -5.522141 2 C s 183 -5.532104 8 C s
154 5.370284 7 C s 125 5.267338 6 C s
449 2.995569 24 H s 47 2.894668 2 C s
Vector 283 Occ=0.000000D+00 E= 1.815915D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -20.776526 8 C s 86 20.415390 4 C s
222 10.586785 10 C s 261 -10.539565 12 C s
304 -7.452690 14 C s 362 7.453554 16 C s
185 5.757999 8 C py 89 5.423383 4 C pz
179 5.193735 8 C s 82 -5.071316 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825204D+00
MO Center= 5.5D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.087402 4 C s 183 -38.063322 8 C s
125 -20.595924 6 C s 154 20.586811 7 C s
222 18.916774 10 C s 261 -18.933930 12 C s
304 -15.703764 14 C s 362 15.700058 16 C s
82 -10.503156 4 C s 179 10.496220 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844114D+00
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.575080 16 C s 300 9.290501 14 C s
183 -6.894517 8 C s 86 -6.598862 4 C s
329 -6.541880 15 C s 154 6.026837 7 C s
125 5.735735 6 C s 354 -4.093633 16 C s
296 -4.052499 14 C s 301 -3.747631 14 C px
Vector 286 Occ=0.000000D+00 E= 1.844678D+00
MO Center= 6.6D-01, -1.3D-02, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.854373 10 C s 261 -33.935310 12 C s
218 -11.764646 10 C s 257 11.798389 12 C s
264 -9.333992 12 C pz 224 -9.005160 10 C py
86 -7.859143 4 C s 241 -7.898034 10 C dzz
278 7.721013 12 C dyy 280 7.704778 12 C dzz
Vector 287 Occ=0.000000D+00 E= 1.854719D+00
MO Center= -1.0D-01, 1.5D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.215953 10 C s 261 22.142044 12 C s
47 15.189277 2 C s 86 -13.579731 4 C s
183 -13.589307 8 C s 300 -9.804489 14 C s
358 -9.821352 16 C s 6 9.106435 1 Cl s
218 -7.838122 10 C s 257 -7.815595 12 C s
Vector 288 Occ=0.000000D+00 E= 1.901329D+00
MO Center= 9.6D-01, -9.3D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.754603 15 C s 47 14.050402 2 C s
300 -13.930123 14 C s 358 -13.792161 16 C s
86 -9.916429 4 C s 183 -9.950691 8 C s
51 -9.347182 2 C s 154 6.313856 7 C s
125 6.152682 6 C s 6 5.488919 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904146D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.443283 10 C s 261 -21.472869 12 C s
125 15.782976 6 C s 154 -15.715393 7 C s
358 -15.667874 16 C s 300 15.570500 14 C s
296 -5.736705 14 C s 354 5.757414 16 C s
121 -5.358001 6 C s 257 5.383657 12 C s
Vector 290 Occ=0.000000D+00 E= 1.933199D+00
MO Center= 2.6D-01, 9.0D-02, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.041098 15 C s 300 -18.219157 14 C s
358 -18.226551 16 C s 51 11.626775 2 C s
47 11.095365 2 C s 226 -8.922511 10 C s
265 -8.921344 12 C s 325 -8.858832 15 C s
6 -7.979315 1 Cl s 222 6.386860 10 C s
Vector 291 Occ=0.000000D+00 E= 1.960084D+00
MO Center= 8.4D-01, -3.8D-02, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.774013 10 C s 261 -34.786925 12 C s
86 12.906921 4 C s 183 -12.901763 8 C s
304 -11.590256 14 C s 362 11.587430 16 C s
218 -8.977155 10 C s 257 8.981273 12 C s
224 -7.518381 10 C py 264 -7.197531 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986677D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 29.099286 4 C s 183 29.096278 8 C s
47 -15.167744 2 C s 6 11.328271 1 Cl s
329 10.816671 15 C s 82 -10.381676 4 C s
179 -10.379264 8 C s 185 -6.788637 8 C py
200 -6.680376 8 C dyy 105 -6.552983 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003515D+00
MO Center= 4.3D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.144759 10 C s 261 -21.158076 12 C s
125 17.595032 6 C s 154 -17.602121 7 C s
300 9.981899 14 C s 358 -9.982317 16 C s
86 -9.748838 4 C s 183 9.793138 8 C s
224 -5.679668 10 C py 264 -5.563269 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017012D+00
MO Center= -8.9D-02, -5.6D-02, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.470527 4 C s 183 35.465268 8 C s
47 -13.391238 2 C s 82 -12.316837 4 C s
179 -12.314777 8 C s 222 -11.355612 10 C s
261 -11.311781 12 C s 185 -9.889327 8 C py
89 9.290281 4 C pz 125 -9.106719 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041574D+00
MO Center= 5.5D-02, -6.7D-02, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.006696 10 C s 261 -16.993157 12 C s
86 16.314731 4 C s 183 -16.346112 8 C s
304 -7.540669 14 C s 362 7.540448 16 C s
125 -7.399579 6 C s 154 7.407013 7 C s
185 6.202239 8 C py 89 5.848431 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087486D+00
MO Center= 4.9D-01, -9.4D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.142143 10 C s 261 19.185803 12 C s
226 -10.231426 10 C s 265 -10.238712 12 C s
218 -8.940334 10 C s 257 -8.948760 12 C s
51 7.328486 2 C s 22 6.363214 1 Cl s
280 -6.077292 12 C dzz 6 -5.958567 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126495D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.171128 4 C s 183 -45.155167 8 C s
125 -35.326552 6 C s 154 35.321774 7 C s
222 27.977978 10 C s 261 -27.966504 12 C s
304 -19.718572 14 C s 362 19.719612 16 C s
185 12.302402 8 C py 89 12.029148 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187334D+00
MO Center= 3.1D-01, -7.5D-02, 9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.819823 6 C s 154 -9.819205 7 C s
300 9.012453 14 C s 358 -9.008398 16 C s
107 5.272598 5 H s 204 -5.272636 9 H s
200 4.167384 8 C dyy 222 4.129257 10 C s
261 -4.136594 12 C s 243 3.849281 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416595D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.020605 4 C s 183 -10.019036 8 C s
222 6.673350 10 C s 261 -6.674649 12 C s
125 -3.568101 6 C s 154 3.568636 7 C s
185 3.489500 8 C py 304 -3.394940 14 C s
362 3.394900 16 C s 89 3.346560 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452737D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.799900 2 C s 51 -3.710735 2 C s
86 -2.685170 4 C s 183 -2.683634 8 C s
70 -2.637387 3 H s 22 2.613653 1 Cl s
54 -2.376425 2 C pz 43 -2.302721 2 C s
53 2.127296 2 C py 48 1.799216 2 C px
Vector 301 Occ=0.000000D+00 E= 2.508908D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.149865 2 C s 125 -4.051809 6 C s
154 -4.052586 7 C s 86 3.571137 4 C s
183 3.573407 8 C s 129 -2.437626 6 C s
158 -2.437083 7 C s 47 2.279675 2 C s
52 2.047842 2 C px 30 1.799343 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537814D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.460975 10 C s 261 -12.461256 12 C s
86 10.951150 4 C s 183 -10.950306 8 C s
125 5.820849 6 C s 154 -5.821139 7 C s
90 3.736801 4 C s 187 -3.736515 8 C s
129 3.506629 6 C s 158 -3.508183 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589642D+00
MO Center= -2.4D+00, 4.8D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.721328 1 Cl s 52 7.714813 2 C px
129 4.705846 6 C s 158 4.705913 7 C s
51 -4.519933 2 C s 90 -2.938757 4 C s
187 -2.938596 8 C s 226 -2.658053 10 C s
265 -2.658060 12 C s 93 -2.204730 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667314D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.116877 4 C s 183 -8.116662 8 C s
185 3.604165 8 C py 89 3.497041 4 C pz
82 -2.888264 4 C s 179 2.887961 8 C s
304 -2.689869 14 C s 362 2.689673 16 C s
125 -1.980383 6 C s 154 1.981394 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736687D+00
MO Center= -1.6D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.516303 2 C s 51 5.609934 2 C s
333 5.427741 15 C s 86 -5.101454 4 C s
183 -5.100772 8 C s 226 -4.864609 10 C s
265 -4.865208 12 C s 22 -4.155939 1 Cl s
43 -3.364732 2 C s 50 2.954125 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814000D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.704978 1 Cl s 48 3.828668 2 C px
47 3.748898 2 C s 86 -2.179141 4 C s
183 -2.178904 8 C s 61 -1.809911 2 C dxx
43 -1.754623 2 C s 333 -1.618809 15 C s
16 1.539664 1 Cl px 19 1.470510 1 Cl px
Vector 307 Occ=0.000000D+00 E= 2.829736D+00
MO Center= -7.4D-02, -1.3D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.178246 2 C s 86 -5.788775 4 C s
183 -5.791870 8 C s 329 4.267050 15 C s
6 -3.683422 1 Cl s 125 3.506100 6 C s
154 3.507507 7 C s 300 -3.151334 14 C s
358 -3.152490 16 C s 129 -2.519309 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867633D+00
MO Center= 1.4D-01, 6.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.617124 10 C s 261 -9.617344 12 C s
300 4.673928 14 C s 358 -4.673287 16 C s
304 -3.657118 14 C s 362 3.656785 16 C s
86 3.260294 4 C s 183 -3.263328 8 C s
125 1.876595 6 C s 154 -1.874925 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872914D+00
MO Center= 3.0D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.884193 15 C s 129 -3.511481 6 C s
158 -3.511487 7 C s 86 3.290693 4 C s
183 3.285363 8 C s 222 -2.980315 10 C s
261 -2.989999 12 C s 22 -2.593118 1 Cl s
52 -2.258886 2 C px 51 2.143057 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896986D+00
MO Center= 1.4D+00, -2.2D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.845891 2 C s 329 -5.395856 15 C s
333 5.083560 15 C s 226 -4.117677 10 C s
265 -4.117661 12 C s 6 -2.666634 1 Cl s
22 -2.490482 1 Cl s 68 2.404507 3 H s
449 2.135422 24 H s 50 1.753781 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916790D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.972582 14 C s 358 -2.972465 16 C s
86 -2.642653 4 C s 183 2.644941 8 C s
381 -1.932652 17 H s 401 1.932192 19 H s
185 -1.600412 8 C py 89 -1.546724 4 C pz
125 1.493218 6 C s 154 -1.495552 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931642D+00
MO Center= 6.5D-01, -3.8D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.903452 4 C s 183 8.907684 8 C s
47 -5.193363 2 C s 329 4.091338 15 C s
125 -2.723240 6 C s 154 -2.726395 7 C s
222 -2.624371 10 C s 261 -2.618818 12 C s
333 -2.263997 15 C s 82 -2.079274 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975559D+00
MO Center= 8.7D-01, 2.9D-02, 2.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.995194 14 C s 358 -3.986476 16 C s
304 -2.660382 14 C s 362 2.657851 16 C s
267 -2.462744 12 C py 229 -2.380980 10 C pz
90 -2.354286 4 C s 187 2.355646 8 C s
222 -2.277958 10 C s 261 2.270203 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978058D+00
MO Center= 5.3D-01, -2.0D-02, 4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.843644 2 C s 333 2.754095 15 C s
48 2.443683 2 C px 222 2.241635 10 C s
261 2.245851 12 C s 68 -2.035443 3 H s
439 1.717168 23 H s 6 1.527134 1 Cl s
449 1.443422 24 H s 226 -1.368466 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007380D+00
MO Center= 9.2D-01, 3.6D-02, -9.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.683922 14 C s 358 7.687706 16 C s
222 -5.827223 10 C s 261 -5.828867 12 C s
86 5.639167 4 C s 183 5.642335 8 C s
51 3.659081 2 C s 329 -3.316945 15 C s
129 -2.809679 6 C s 158 -2.809475 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044468D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.384397 2 C s 86 -5.368843 4 C s
183 -5.394881 8 C s 333 -5.278000 15 C s
329 -3.882748 15 C s 222 3.329783 10 C s
261 3.331415 12 C s 449 -2.923909 24 H s
419 2.850190 21 H s 459 2.855412 25 H s
Vector 317 Occ=0.000000D+00 E= 3.059893D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.444776 4 C s 183 -8.440142 8 C s
125 -7.070590 6 C s 154 7.068112 7 C s
304 -4.930046 14 C s 362 4.932138 16 C s
222 -2.752647 10 C s 261 2.748801 12 C s
89 2.441853 4 C pz 185 2.388817 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083947D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.187826 4 C s 183 8.175817 8 C s
51 7.281386 2 C s 329 6.167295 15 C s
222 -5.477291 10 C s 261 -5.475929 12 C s
226 -4.341823 10 C s 265 -4.344268 12 C s
330 -4.017653 15 C px 333 3.814352 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101061D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.661414 14 C s 358 7.659741 16 C s
329 -6.868863 15 C s 222 -5.113175 10 C s
261 -5.115036 12 C s 86 4.171505 4 C s
183 4.171014 8 C s 301 -2.093206 14 C px
359 -2.054010 16 C px 129 -1.811181 6 C s
Vector 320 Occ=0.000000D+00 E= 3.130222D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.205006 14 C s 358 -4.184727 16 C s
126 -3.538415 6 C px 155 3.527082 7 C px
379 2.603066 17 H s 399 -2.592224 19 H s
183 2.383131 8 C s 86 -2.342423 4 C s
225 1.978583 10 C pz 263 1.887855 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132088D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.964744 2 C s 86 -4.897498 4 C s
183 -4.885570 8 C s 329 3.808184 15 C s
22 -3.248786 1 Cl s 129 -2.897566 6 C s
158 -2.911052 7 C s 358 -2.763591 16 C s
90 2.728101 4 C s 300 -2.731690 14 C s
Vector 322 Occ=0.000000D+00 E= 3.154793D+00
MO Center= 5.5D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.159030 4 C s 183 -5.153168 8 C s
125 -4.699777 6 C s 154 4.700345 7 C s
222 4.184795 10 C s 261 -4.185531 12 C s
243 -2.682656 11 H s 282 2.683454 13 H s
389 2.643514 18 H s 409 -2.643732 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178853D+00
MO Center= 1.1D+00, -4.3D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.614910 2 C s 329 8.470164 15 C s
333 5.939017 15 C s 22 -5.063077 1 Cl s
222 -4.186097 10 C s 261 -4.180750 12 C s
129 -4.030129 6 C s 158 -4.027541 7 C s
226 -3.764293 10 C s 265 -3.767499 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194476D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.669598 6 C s 154 -4.674121 7 C s
300 4.529097 14 C s 358 -4.541424 16 C s
302 4.464359 14 C py 361 4.390332 16 C pz
429 3.931272 22 H s 469 -3.929761 26 H s
86 -3.720624 4 C s 183 3.724082 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218199D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.643003 2 C s 226 -3.252914 10 C s
265 -3.253055 12 C s 22 -3.083544 1 Cl s
86 -3.087883 4 C s 183 -3.082672 8 C s
68 2.750722 3 H s 47 2.638765 2 C s
90 2.582017 4 C s 187 2.581794 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235220D+00
MO Center= 2.4D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.584230 6 C s 154 -6.578656 7 C s
86 -3.538190 4 C s 183 3.537489 8 C s
300 2.342350 14 C s 358 -2.337055 16 C s
157 2.286440 7 C pz 222 -2.282256 10 C s
261 2.281003 12 C s 127 2.177838 6 C py
Vector 327 Occ=0.000000D+00 E= 3.261228D+00
MO Center= 6.7D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.860745 14 C s 358 5.860160 16 C s
125 4.894760 6 C s 154 4.897632 7 C s
22 4.166814 1 Cl s 86 -3.734069 4 C s
183 -3.733452 8 C s 107 -3.097174 5 H s
204 -3.094512 9 H s 89 -2.845561 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.302531D+00
MO Center= 1.1D+00, -4.6D-01, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.373953 4 C s 183 2.384492 8 C s
300 -2.296045 14 C s 358 -2.296820 16 C s
107 2.090430 5 H s 204 2.095124 9 H s
47 2.064303 2 C s 51 2.014803 2 C s
82 -1.860530 4 C s 179 -1.864350 8 C s
Vector 329 Occ=0.000000D+00 E= 3.307356D+00
MO Center= 5.1D-01, -2.7D-02, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.509244 4 C s 183 7.489986 8 C s
222 -6.272561 10 C s 261 -6.273663 12 C s
51 6.010110 2 C s 300 4.619975 14 C s
358 4.624333 16 C s 47 -4.321976 2 C s
226 -4.289715 10 C s 265 -4.288831 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318854D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.359933 4 C s 183 -9.367110 8 C s
125 -8.848189 6 C s 154 8.847071 7 C s
185 4.297129 8 C py 89 4.129692 4 C pz
155 3.484343 7 C px 126 -3.406179 6 C px
300 -2.897711 14 C s 358 2.892647 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341220D+00
MO Center= -7.8D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.389903 10 C s 261 -8.393179 12 C s
86 7.605867 4 C s 183 -7.600478 8 C s
264 -4.992873 12 C pz 224 -4.735096 10 C py
304 -4.621705 14 C s 362 4.622168 16 C s
389 4.634106 18 H s 409 -4.631208 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364141D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.907668 10 C s 265 5.909453 12 C s
51 -5.030864 2 C s 333 -4.392239 15 C s
47 -4.065615 2 C s 222 3.927103 10 C s
261 3.923334 12 C s 329 -2.575720 15 C s
439 -2.217160 23 H s 300 -2.198730 14 C s
Vector 333 Occ=0.000000D+00 E= 3.382617D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.084057 15 C s 47 5.633221 2 C s
300 -5.107757 14 C s 358 -5.109983 16 C s
125 2.805015 6 C s 154 2.801581 7 C s
86 -2.740585 4 C s 183 -2.743583 8 C s
222 2.332833 10 C s 261 2.328038 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393192D+00
MO Center= 9.5D-01, -4.6D-02, 9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.685223 10 C s 261 -4.695526 12 C s
264 -4.527475 12 C pz 224 -4.249293 10 C py
243 3.730801 11 H s 282 -3.733412 13 H s
304 -3.062053 14 C s 362 3.060791 16 C s
125 2.549611 6 C s 154 -2.549863 7 C s
Vector 335 Occ=0.000000D+00 E= 3.398010D+00
MO Center= 4.9D-01, -2.9D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.694016 15 C s 439 2.415113 23 H s
47 2.318398 2 C s 154 2.177796 7 C s
125 2.158025 6 C s 330 -2.084305 15 C px
243 -1.819373 11 H s 409 1.820739 20 H s
282 -1.807796 13 H s 389 1.815423 18 H s
Vector 336 Occ=0.000000D+00 E= 3.414443D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.365925 4 C s 183 -16.366242 8 C s
222 12.548922 10 C s 261 -12.547151 12 C s
125 -9.990077 6 C s 154 9.988035 7 C s
304 -7.245909 14 C s 362 7.247388 16 C s
185 6.408202 8 C py 89 6.231249 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.443028D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.087492 15 C s 449 -2.596703 24 H s
300 -2.115284 14 C s 358 -2.113199 16 C s
330 -2.032023 15 C px 68 -1.972654 3 H s
261 1.674298 12 C s 222 1.664806 10 C s
334 1.246820 15 C px 305 -1.213062 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448824D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.232815 15 C s 300 -4.290748 14 C s
358 -4.305310 16 C s 47 3.111748 2 C s
451 -2.354155 24 H s 51 -2.338268 2 C s
334 -2.019010 15 C px 303 -1.976285 14 C pz
360 1.926624 16 C py 332 -1.865816 15 C pz
Vector 339 Occ=0.000000D+00 E= 3.453242D+00
MO Center= 5.1D-01, -1.4D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.126629 4 C s 183 -3.120085 8 C s
185 2.834068 8 C py 300 2.712592 14 C s
358 -2.686622 16 C s 261 -2.640925 12 C s
222 2.624694 10 C s 89 2.576322 4 C pz
107 2.477917 5 H s 204 -2.478809 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469587D+00
MO Center= -5.4D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.684212 2 C s 47 4.376143 2 C s
226 -4.274355 10 C s 265 -4.270640 12 C s
333 2.608973 15 C s 222 -2.432612 10 C s
261 -2.440650 12 C s 87 1.810848 4 C px
184 1.791225 8 C px 262 1.766774 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472823D+00
MO Center= 1.1D+00, -1.3D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.678937 10 C s 261 -9.680202 12 C s
86 6.266970 4 C s 183 -6.263582 8 C s
300 4.623973 14 C s 358 -4.618069 16 C s
224 -3.571258 10 C py 264 -3.586070 12 C pz
125 -3.140876 6 C s 154 3.139465 7 C s
Vector 342 Occ=0.000000D+00 E= 3.493882D+00
MO Center= 3.4D-01, -3.3D-04, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.462232 2 C s 226 -4.776988 10 C s
265 -4.774917 12 C s 47 -4.151494 2 C s
333 3.786251 15 C s 329 3.111561 15 C s
129 -3.023210 6 C s 158 -3.025585 7 C s
22 -2.743528 1 Cl s 90 2.752280 4 C s
Vector 343 Occ=0.000000D+00 E= 3.518816D+00
MO Center= 9.9D-01, -2.3D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.545662 4 C s 183 -19.535256 8 C s
222 13.042875 10 C s 261 -13.046351 12 C s
125 -11.791880 6 C s 154 11.786960 7 C s
304 -8.951495 14 C s 362 8.954304 16 C s
300 -6.450878 14 C s 358 6.437847 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536429D+00
MO Center= -1.6D-01, 6.7D-03, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.075114 4 C s 183 -6.067650 8 C s
125 -5.748862 6 C s 154 5.746609 7 C s
222 3.183929 10 C s 261 -3.187426 12 C s
88 2.561892 4 C py 127 -2.513121 6 C py
186 2.480112 8 C pz 93 2.329035 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.539119D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.777421 8 C s 86 5.721076 4 C s
300 -4.441247 14 C s 358 -4.455423 16 C s
51 -3.391754 2 C s 226 3.339978 10 C s
265 3.333607 12 C s 185 -3.211086 8 C py
52 -3.159742 2 C px 266 -3.095244 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554509D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.262332 15 C s 86 4.385272 4 C s
183 4.368672 8 C s 300 -3.767002 14 C s
358 -3.765312 16 C s 47 -3.570093 2 C s
125 -3.268952 6 C s 154 -3.260651 7 C s
51 2.180197 2 C s 185 -1.870864 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578614D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.448515 4 C s 183 6.479194 8 C s
329 4.953986 15 C s 300 -2.901943 14 C s
358 -2.899917 16 C s 47 -2.604926 2 C s
82 -2.247337 4 C s 179 -2.253974 8 C s
52 2.064357 2 C px 379 2.046332 17 H s
Vector 348 Occ=0.000000D+00 E= 3.592607D+00
MO Center= 1.0D+00, 1.2D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.410276 4 C s 183 -14.410186 8 C s
222 11.095789 10 C s 261 -11.098147 12 C s
304 -5.935677 14 C s 362 5.937110 16 C s
125 -5.642514 6 C s 154 5.647911 7 C s
129 4.288369 6 C s 158 -4.280290 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599637D+00
MO Center= 1.4D+00, -1.8D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.301229 4 C s 183 -10.290606 8 C s
222 8.685932 10 C s 261 -8.679161 12 C s
304 -5.359540 14 C s 362 5.356752 16 C s
185 4.137817 8 C py 89 3.949652 4 C pz
125 -3.085832 6 C s 82 -3.063389 4 C s
Vector 350 Occ=0.000000D+00 E= 3.604567D+00
MO Center= -3.6D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.594807 2 C s 226 -5.048189 10 C s
265 -5.055329 12 C s 129 -4.750166 6 C s
158 -4.746691 7 C s 333 3.086931 15 C s
186 2.332614 8 C pz 88 -2.194442 4 C py
90 2.192192 4 C s 187 2.190258 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621208D+00
MO Center= -1.7D-01, 5.7D-02, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.176477 10 C s 261 -3.169163 12 C s
125 -2.631619 6 C s 154 2.624648 7 C s
93 -2.253287 4 C pz 184 2.210000 8 C px
87 -2.151406 4 C px 88 -2.145878 4 C py
186 -2.147702 8 C pz 189 -2.143371 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645209D+00
MO Center= 8.0D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.406297 12 C s 222 5.279676 10 C s
300 4.399924 14 C s 358 -4.256043 16 C s
125 2.227265 6 C s 154 -2.107229 7 C s
183 -2.049704 8 C s 429 -2.051248 22 H s
469 2.044480 26 H s 86 1.672819 4 C s
Vector 353 Occ=0.000000D+00 E= 3.645613D+00
MO Center= 3.3D-01, -7.2D-02, 8.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.388707 4 C s 183 -7.287834 8 C s
47 7.184675 2 C s 51 -6.877393 2 C s
329 -5.941995 15 C s 358 2.984963 16 C s
300 2.762308 14 C s 330 2.675004 15 C px
222 -2.584145 10 C s 226 2.508743 10 C s
Vector 354 Occ=0.000000D+00 E= 3.656051D+00
MO Center= 3.6D-01, -3.3D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.580670 4 C s 183 -14.601538 8 C s
125 -10.617965 6 C s 154 10.620547 7 C s
185 5.803213 8 C py 89 5.663323 4 C pz
129 5.241007 6 C s 158 -5.236149 7 C s
82 -3.581716 4 C s 179 3.588771 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665454D+00
MO Center= 4.6D-01, -8.8D-03, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.458489 4 C s 183 6.424775 8 C s
300 5.640431 14 C s 358 5.640542 16 C s
329 -4.946906 15 C s 222 -4.453284 10 C s
261 -4.454626 12 C s 82 -3.121816 4 C s
179 -3.113763 8 C s 185 -3.043382 8 C py
Vector 356 Occ=0.000000D+00 E= 3.666890D+00
MO Center= 7.1D-01, -7.9D-03, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.681237 2 C s 86 -9.421274 4 C s
183 -9.395347 8 C s 222 7.974206 10 C s
261 7.980007 12 C s 51 -3.405577 2 C s
129 3.217756 6 C s 158 3.225796 7 C s
88 -3.194514 4 C py 186 2.837332 8 C pz
Vector 357 Occ=0.000000D+00 E= 3.679433D+00
MO Center= 1.7D-01, -3.6D-02, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.822330 4 C s 183 -6.811265 8 C s
49 2.202350 2 C py 88 2.038722 4 C py
50 1.928166 2 C pz 186 1.916906 8 C pz
222 -1.695995 10 C s 261 1.701756 12 C s
156 1.462714 7 C py 128 1.432281 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692432D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.696036 10 C s 261 -7.684495 12 C s
304 -3.571006 14 C s 362 3.572253 16 C s
300 3.130988 14 C s 358 -3.135517 16 C s
125 -2.984291 6 C s 154 2.986909 7 C s
183 -2.859004 8 C s 86 2.834241 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697235D+00
MO Center= 1.4D+00, -3.0D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.797513 10 C s 261 -8.730504 12 C s
86 -5.656875 4 C s 183 5.060300 8 C s
358 -4.969384 16 C s 300 4.863736 14 C s
264 -4.686330 12 C pz 224 -4.576921 10 C py
125 4.148162 6 C s 154 -4.035408 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697602D+00
MO Center= 6.0D-01, -2.6D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.156699 8 C s 86 11.889559 4 C s
47 -9.506589 2 C s 329 -7.058901 15 C s
51 -4.224854 2 C s 185 -4.209107 8 C py
226 3.949503 10 C s 265 3.968583 12 C s
89 3.708448 4 C pz 88 3.432109 4 C py
Vector 361 Occ=0.000000D+00 E= 3.708206D+00
MO Center= 4.5D-01, 6.5D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.569327 4 C s 183 7.565678 8 C s
51 7.376393 2 C s 222 -5.622826 10 C s
261 -5.624184 12 C s 329 4.680931 15 C s
333 4.035397 15 C s 82 -3.164266 4 C s
179 -3.163557 8 C s 330 -2.842285 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724887D+00
MO Center= 1.3D+00, -7.2D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.097943 10 C s 261 3.101275 12 C s
330 2.654735 15 C px 218 -2.413707 10 C s
257 -2.414294 12 C s 47 -2.235374 2 C s
243 2.199489 11 H s 282 2.198750 13 H s
359 -2.143574 16 C px 51 2.120225 2 C s
Vector 363 Occ=0.000000D+00 E= 3.738701D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.301007 4 C s 183 -6.319548 8 C s
125 4.851282 6 C s 154 -4.841441 7 C s
222 4.466841 10 C s 261 -4.459885 12 C s
223 -3.717667 10 C px 262 3.724628 12 C px
419 1.925819 21 H s 459 -1.923421 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753969D+00
MO Center= 1.2D+00, -2.4D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.469390 4 C s 183 14.470821 8 C s
222 -8.287829 10 C s 261 -8.285664 12 C s
125 -6.232522 6 C s 154 -6.245179 7 C s
329 6.101773 15 C s 47 -5.966525 2 C s
185 -5.769264 8 C py 89 5.565907 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774830D+00
MO Center= 3.7D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.283371 4 C s 183 -18.269844 8 C s
222 15.548841 10 C s 261 -15.555236 12 C s
125 -9.165529 6 C s 154 9.161008 7 C s
304 -9.188927 14 C s 362 9.187246 16 C s
185 6.230846 8 C py 89 5.840623 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782427D+00
MO Center= 7.6D-01, 3.7D-02, -1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.387462 2 C s 129 -2.673886 6 C s
158 -2.663768 7 C s 183 2.263006 8 C s
86 2.214778 4 C s 47 2.177193 2 C s
268 -2.118096 12 C pz 65 -2.054453 2 C dyz
228 2.036222 10 C py 22 -1.815226 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.798149D+00
MO Center= 4.1D-01, -8.9D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.478977 2 C s 86 4.332219 4 C s
183 4.322001 8 C s 329 3.919514 15 C s
222 -3.658282 10 C s 261 -3.665496 12 C s
300 -2.731217 14 C s 358 -2.733729 16 C s
89 2.268745 4 C pz 52 -2.256287 2 C px
Vector 368 Occ=0.000000D+00 E= 3.812439D+00
MO Center= 9.2D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.402853 6 C s 154 6.404447 7 C s
86 6.005434 4 C s 183 -6.006621 8 C s
155 3.360002 7 C px 126 -3.296785 6 C px
304 -2.569575 14 C s 362 2.567720 16 C s
222 2.372569 10 C s 261 -2.371675 12 C s
Vector 369 Occ=0.000000D+00 E= 3.827098D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.263060 4 C s 183 5.273971 8 C s
329 -4.305068 15 C s 300 2.783209 14 C s
358 2.783340 16 C s 52 2.687131 2 C px
22 2.420176 1 Cl s 218 -2.030731 10 C s
257 -2.032144 12 C s 330 1.805576 15 C px
Vector 370 Occ=0.000000D+00 E= 3.856008D+00
MO Center= 8.4D-02, -2.2D-02, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.773767 2 C s 226 -4.124692 10 C s
265 -4.125470 12 C s 333 3.334524 15 C s
51 2.993515 2 C s 50 2.358319 2 C pz
86 -2.346629 4 C s 183 -2.329213 8 C s
49 -2.069636 2 C py 185 1.886354 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867349D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.702592 4 C s 183 -3.698146 8 C s
222 3.268982 10 C s 261 -3.275750 12 C s
304 -2.046252 14 C s 362 2.046255 16 C s
121 1.662975 6 C s 150 -1.664911 7 C s
389 -1.617580 18 H s 409 1.617954 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876608D+00
MO Center= 6.3D-01, -2.9D-02, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.944259 4 C s 183 -4.947720 8 C s
300 -2.722615 14 C s 358 2.721075 16 C s
222 -2.512057 10 C s 261 2.511303 12 C s
125 -2.490270 6 C s 154 2.491177 7 C s
304 -2.382587 14 C s 362 2.383332 16 C s
Vector 373 Occ=0.000000D+00 E= 3.886029D+00
MO Center= 5.0D-01, -9.7D-03, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.081810 6 C s 154 -3.073939 7 C s
155 -2.431219 7 C px 126 2.408650 6 C px
261 2.287664 12 C s 222 -2.250572 10 C s
183 -2.062996 8 C s 379 -2.007611 17 H s
399 2.014116 19 H s 86 1.994354 4 C s
Vector 374 Occ=0.000000D+00 E= 3.890482D+00
MO Center= 2.1D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.460467 4 C s 183 10.447978 8 C s
47 -6.607359 2 C s 226 5.457279 10 C s
265 5.464206 12 C s 333 -5.025120 15 C s
222 -4.486004 10 C s 261 -4.475591 12 C s
22 4.197106 1 Cl s 329 -3.936830 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894398D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.196649 2 C s 300 5.641263 14 C s
358 5.648259 16 C s 222 -4.594597 10 C s
261 -4.570555 12 C s 329 -3.462100 15 C s
218 2.009875 10 C s 257 2.005731 12 C s
43 -1.977504 2 C s 48 1.912641 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905870D+00
MO Center= 4.7D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.524316 4 C s 183 -11.522085 8 C s
125 -7.861844 6 C s 154 7.876900 7 C s
222 6.749685 10 C s 261 -6.781363 12 C s
185 4.804331 8 C py 89 4.587998 4 C pz
129 4.142424 6 C s 158 -4.133336 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911413D+00
MO Center= -8.0D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.352635 2 C s 226 -7.158379 10 C s
265 -7.143886 12 C s 333 5.143491 15 C s
22 -3.066565 1 Cl s 54 3.053541 2 C pz
53 -2.713483 2 C py 90 2.306236 4 C s
187 2.291550 8 C s 43 2.219209 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934364D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.074459 6 C s 154 -10.076166 7 C s
86 -6.921954 4 C s 183 6.931867 8 C s
304 5.205509 14 C s 362 -5.204942 16 C s
185 -3.363159 8 C py 89 -3.231465 4 C pz
222 -2.964695 10 C s 261 2.970444 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954288D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.146650 2 C s 183 -2.558032 8 C s
86 -2.541000 4 C s 51 2.487391 2 C s
333 2.395719 15 C s 43 -2.118024 2 C s
50 2.020144 2 C pz 226 -1.862281 10 C s
265 -1.867044 12 C s 49 -1.780154 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962793D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.947160 10 C s 261 -10.942028 12 C s
125 5.921986 6 C s 154 -5.931613 7 C s
300 3.737231 14 C s 358 -3.738073 16 C s
86 -3.303800 4 C s 183 3.293531 8 C s
224 -3.035133 10 C py 264 -3.017207 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974431D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.868139 2 C s 125 -4.805275 6 C s
154 -4.798489 7 C s 329 3.610664 15 C s
300 -2.797352 14 C s 358 -2.794998 16 C s
68 -2.562852 3 H s 86 2.241396 4 C s
183 2.251317 8 C s 185 -2.249065 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986065D+00
MO Center= 6.5D-01, -4.2D-02, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.124266 4 C s 183 -6.142922 8 C s
125 -5.831937 6 C s 154 5.832243 7 C s
222 3.924631 10 C s 261 -3.919388 12 C s
129 2.771921 6 C s 158 -2.768031 7 C s
300 2.274293 14 C s 358 -2.274556 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993539D+00
MO Center= 5.2D-01, -1.8D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.694224 4 C s 183 -15.718165 8 C s
222 12.280323 10 C s 261 -12.277832 12 C s
125 -8.609735 6 C s 154 8.612604 7 C s
129 4.995685 6 C s 158 -4.988744 7 C s
82 -4.745301 4 C s 179 4.753145 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007658D+00
MO Center= 8.0D-01, -8.6D-03, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.417710 4 C s 183 13.380907 8 C s
47 -8.345376 2 C s 51 6.147075 2 C s
329 5.649690 15 C s 82 -4.344618 4 C s
179 -4.334290 8 C s 185 -3.518368 8 C py
89 3.337216 4 C pz 261 -3.237894 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024644D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.864906 4 C s 183 -14.877249 8 C s
222 8.161281 10 C s 261 -8.147752 12 C s
125 -6.801040 6 C s 154 6.799926 7 C s
185 5.670059 8 C py 89 5.342909 4 C pz
129 5.033510 6 C s 158 -5.028310 7 C s
Vector 386 Occ=0.000000D+00 E= 4.029008D+00
MO Center= 1.2D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.368625 2 C s 261 -3.153143 12 C s
222 -3.134041 10 C s 47 -2.352363 2 C s
158 -2.244636 7 C s 129 -2.227220 6 C s
86 1.983201 4 C s 183 1.931832 8 C s
90 1.784609 4 C s 187 1.774395 8 C s
Vector 387 Occ=0.000000D+00 E= 4.045308D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.113122 4 C s 183 -12.913815 8 C s
185 6.336369 8 C py 89 5.961089 4 C pz
82 -5.300378 4 C s 179 5.232193 8 C s
300 -4.675027 14 C s 125 -4.623347 6 C s
358 4.627175 16 C s 154 4.593024 7 C s
Vector 388 Occ=0.000000D+00 E= 4.045591D+00
MO Center= 1.1D+00, -1.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.576892 8 C s 86 7.254089 4 C s
261 -3.163697 12 C s 222 -3.082553 10 C s
52 -2.715548 2 C px 47 -2.622641 2 C s
179 -2.591861 8 C s 22 -2.548479 1 Cl s
68 2.538525 3 H s 82 -2.461521 4 C s
Vector 389 Occ=0.000000D+00 E= 4.059201D+00
MO Center= 8.6D-01, -3.3D-01, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.174296 4 C s 183 12.186248 8 C s
82 -5.030972 4 C s 179 -5.034496 8 C s
185 -4.427554 8 C py 22 -4.358748 1 Cl s
52 -4.159841 2 C px 89 4.167098 4 C pz
333 4.086289 15 C s 47 -3.776789 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072631D+00
MO Center= 8.8D-01, -1.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.656530 4 C s 183 9.661357 8 C s
333 3.879962 15 C s 47 -3.446921 2 C s
185 -3.428498 8 C py 89 3.245829 4 C pz
125 -3.141170 6 C s 154 -3.141091 7 C s
82 -3.079917 4 C s 179 -3.082176 8 C s
Vector 391 Occ=0.000000D+00 E= 4.093110D+00
MO Center= 1.3D+00, -4.6D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.126707 4 C s 183 -12.148288 8 C s
222 7.960028 10 C s 261 -7.949619 12 C s
185 4.593702 8 C py 129 4.413734 6 C s
158 -4.416899 7 C s 89 4.200443 4 C pz
88 3.612093 4 C py 82 -3.526594 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100924D+00
MO Center= 1.1D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.757356 15 C s 51 3.825121 2 C s
22 -3.390584 1 Cl s 86 -3.243114 4 C s
183 -3.196824 8 C s 52 -3.064742 2 C px
439 2.935521 23 H s 226 -2.720440 10 C s
265 -2.733906 12 C s 330 -2.472254 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125547D+00
MO Center= 3.7D-01, -3.4D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.756124 4 C s 183 -13.724961 8 C s
222 7.229498 10 C s 261 -7.233969 12 C s
125 -7.190828 6 C s 154 7.188047 7 C s
304 -7.128165 14 C s 362 7.128914 16 C s
89 5.107581 4 C pz 185 5.081635 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129614D+00
MO Center= -2.7D-01, -3.2D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.253189 4 C s 183 9.272857 8 C s
47 -6.609535 2 C s 329 3.970600 15 C s
82 -3.042233 4 C s 179 -3.048073 8 C s
333 2.820646 15 C s 185 -2.749810 8 C py
89 2.626928 4 C pz 300 -2.572291 14 C s
Vector 395 Occ=0.000000D+00 E= 4.138459D+00
MO Center= 5.0D-01, -4.0D-01, 4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.194000 4 C s 183 -6.196927 8 C s
222 4.662788 10 C s 261 -4.656823 12 C s
304 -4.107652 14 C s 362 4.108300 16 C s
130 -2.787651 6 C px 159 2.776959 7 C px
300 -2.443507 14 C s 358 2.443886 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151522D+00
MO Center= 7.5D-01, 2.1D-02, 7.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.588550 2 C s 86 -5.892367 4 C s
183 -5.879594 8 C s 329 -4.650108 15 C s
300 3.717882 14 C s 358 3.712372 16 C s
88 -1.586298 4 C py 82 1.577572 4 C s
179 1.573082 8 C s 186 1.434998 8 C pz
Vector 397 Occ=0.000000D+00 E= 4.163450D+00
MO Center= 1.3D+00, -1.1D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.187453 5 H s 204 2.186730 9 H s
86 1.891332 4 C s 183 1.885699 8 C s
329 -1.683556 15 C s 82 -1.558261 4 C s
179 -1.556399 8 C s 200 -1.430596 8 C dyy
105 -1.356830 4 C dzz 51 1.337633 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167915D+00
MO Center= 5.4D-01, 1.4D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.959762 10 C s 261 -5.968542 12 C s
304 -2.568091 14 C s 362 2.564586 16 C s
300 2.069860 14 C s 358 -2.060732 16 C s
266 1.644371 12 C px 227 -1.597267 10 C px
361 -1.597183 16 C pz 365 -1.598345 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173510D+00
MO Center= 1.6D+00, -3.2D-01, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.094942 10 C s 261 -4.097387 12 C s
86 4.049135 4 C s 183 -4.048633 8 C s
129 2.584518 6 C s 158 -2.581872 7 C s
185 2.524756 8 C py 264 -2.507862 12 C pz
89 2.476002 4 C pz 226 -2.394264 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184517D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.687535 10 C s 261 -13.688475 12 C s
304 -6.275569 14 C s 362 6.275188 16 C s
86 6.027362 4 C s 183 -6.023404 8 C s
264 -4.877419 12 C pz 224 -4.848070 10 C py
218 -3.485695 10 C s 257 3.483722 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198053D+00
MO Center= 8.7D-01, -7.2D-02, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.620585 4 C s 183 -8.581488 8 C s
125 -6.415356 6 C s 154 6.408692 7 C s
185 3.917689 8 C py 89 3.885970 4 C pz
82 -3.501250 4 C s 179 3.485751 8 C s
358 3.162728 16 C s 300 -3.138596 14 C s
Vector 402 Occ=0.000000D+00 E= 4.200016D+00
MO Center= 2.7D-01, -5.0D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.495089 2 C s 226 -5.176568 10 C s
265 -5.172736 12 C s 47 4.315167 2 C s
183 -4.119903 8 C s 329 4.056274 15 C s
86 -3.989967 4 C s 52 3.017474 2 C px
88 -2.691129 4 C py 48 2.604811 2 C px
Vector 403 Occ=0.000000D+00 E= 4.203582D+00
MO Center= 6.3D-01, -3.6D-02, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -3.008343 10 C s 265 -3.006341 12 C s
22 2.744683 1 Cl s 52 2.491729 2 C px
125 2.498403 6 C s 154 2.490735 7 C s
261 -2.405613 12 C s 222 -2.388021 10 C s
48 2.262485 2 C px 126 2.118971 6 C px
Vector 404 Occ=0.000000D+00 E= 4.231094D+00
MO Center= 1.3D-01, -1.8D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.317906 10 C s 265 4.320082 12 C s
51 -3.503827 2 C s 333 -3.047416 15 C s
329 2.517379 15 C s 107 1.939713 5 H s
204 1.933804 9 H s 300 -1.735043 14 C s
358 -1.737845 16 C s 218 -1.714203 10 C s
Vector 405 Occ=0.000000D+00 E= 4.233952D+00
MO Center= 1.3D+00, -2.5D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.432899 4 C s 183 -11.378634 8 C s
125 -7.690331 6 C s 154 7.712276 7 C s
185 5.426554 8 C py 261 -5.323002 12 C s
304 -5.300005 14 C s 222 5.272801 10 C s
362 5.293799 16 C s 89 5.159560 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.237907D+00
MO Center= 5.5D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.172557 2 C s 183 -6.591141 8 C s
86 -6.492006 4 C s 222 4.757550 10 C s
261 4.716997 12 C s 88 -2.664567 4 C py
186 2.505763 8 C pz 329 2.306152 15 C s
179 1.951477 8 C s 82 1.919156 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277871D+00
MO Center= 8.6D-01, 3.1D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.411011 14 C s 358 4.323354 16 C s
86 -3.799874 4 C s 183 -3.574166 8 C s
47 -3.139183 2 C s 82 2.741988 4 C s
107 -2.673384 5 H s 179 2.653896 8 C s
204 -2.623911 9 H s 301 -2.495922 14 C px
Vector 408 Occ=0.000000D+00 E= 4.278465D+00
MO Center= 7.9D-01, -6.6D-01, 7.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.825251 8 C s 86 9.671570 4 C s
222 -6.848429 10 C s 261 6.862979 12 C s
154 6.033961 7 C s 125 -5.981135 6 C s
358 4.264140 16 C s 300 -4.212980 14 C s
179 3.912220 8 C s 82 -3.829292 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281533D+00
MO Center= 5.5D-01, 4.5D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.716084 2 C s 125 -4.299642 6 C s
154 -4.282610 7 C s 86 3.615576 4 C s
183 3.590206 8 C s 51 3.151390 2 C s
89 2.287718 4 C pz 185 -2.154809 8 C py
43 -1.994397 2 C s 48 1.951504 2 C px
Vector 410 Occ=0.000000D+00 E= 4.289886D+00
MO Center= 9.6D-01, -5.6D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.103445 15 C s 86 -13.569563 4 C s
183 -13.563594 8 C s 222 10.497226 10 C s
261 10.474182 12 C s 47 10.353578 2 C s
300 -9.991930 14 C s 358 -9.994233 16 C s
330 -5.066332 15 C px 325 -4.975578 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292444D+00
MO Center= -9.1D-02, -1.6D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.246838 4 C s 183 -9.181062 8 C s
358 5.889427 16 C s 300 -5.846997 14 C s
222 -5.428294 10 C s 261 5.379518 12 C s
88 3.937388 4 C py 186 3.508949 8 C pz
82 -3.434670 4 C s 179 3.413051 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316204D+00
MO Center= 5.6D-01, -2.0D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.806020 6 C s 154 -5.802435 7 C s
300 -4.479805 14 C s 358 4.477567 16 C s
155 -2.855202 7 C px 126 2.758968 6 C px
222 -2.211002 10 C s 261 2.215270 12 C s
121 -2.009971 6 C s 150 2.009878 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325313D+00
MO Center= 5.9D-01, -6.3D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.761268 2 C s 329 3.973645 15 C s
300 -2.298796 14 C s 358 -2.285902 16 C s
224 -2.097222 10 C py 264 2.076229 12 C pz
88 -1.992606 4 C py 186 1.912916 8 C pz
87 1.890936 4 C px 282 1.855861 13 H s
Vector 414 Occ=0.000000D+00 E= 4.325580D+00
MO Center= 1.9D-01, -2.6D-03, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.631867 6 C s 154 -8.629018 7 C s
222 5.229065 10 C s 261 -5.245885 12 C s
225 -3.355447 10 C pz 263 -3.366207 12 C py
183 3.162489 8 C s 86 -3.130521 4 C s
89 -2.829184 4 C pz 155 -2.814522 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355674D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.766980 6 C s 154 -8.770290 7 C s
300 -3.930406 14 C s 358 3.924660 16 C s
127 2.441525 6 C py 157 2.246348 7 C pz
87 1.773664 4 C px 225 1.782008 10 C pz
184 -1.759234 8 C px 296 1.747201 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380408D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.162685 4 C s 183 -13.149108 8 C s
300 -7.000820 14 C s 358 7.000405 16 C s
125 -6.632329 6 C s 154 6.633478 7 C s
304 -5.263275 14 C s 362 5.265771 16 C s
82 -4.317045 4 C s 179 4.312798 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388518D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.892470 4 C s 183 12.918911 8 C s
222 -12.447470 10 C s 261 -12.447200 12 C s
329 6.236421 15 C s 218 5.035821 10 C s
257 5.039083 12 C s 333 5.001994 15 C s
264 -4.129754 12 C pz 224 4.080359 10 C py
Vector 418 Occ=0.000000D+00 E= 4.392995D+00
MO Center= 6.8D-01, -3.4D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.601452 10 C s 261 7.597752 12 C s
47 -6.387165 2 C s 264 3.437313 12 C pz
224 -3.328569 10 C py 218 -3.181704 10 C s
257 -3.182113 12 C s 51 -2.932139 2 C s
48 -2.317993 2 C px 300 -2.192167 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432104D+00
MO Center= 2.4D-01, 5.6D-02, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.104896 4 C s 183 16.095756 8 C s
47 -10.556445 2 C s 329 7.761187 15 C s
222 -7.362818 10 C s 261 -7.338587 12 C s
125 -4.767804 6 C s 154 -4.758871 7 C s
300 -4.220648 14 C s 358 -4.214616 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439692D+00
MO Center= 1.0D+00, 4.2D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.231277 10 C s 261 -10.225024 12 C s
125 6.611995 6 C s 154 -6.619330 7 C s
86 -5.084552 4 C s 183 5.107008 8 C s
264 -4.143651 12 C pz 223 4.084417 10 C px
262 -3.947597 12 C px 224 -3.885125 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458216D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.688584 15 C s 300 13.473628 14 C s
358 13.478158 16 C s 222 -6.628084 10 C s
261 -6.580441 12 C s 47 -3.820121 2 C s
330 3.642787 15 C px 360 -3.291887 16 C py
301 -3.117001 14 C px 51 -2.977940 2 C s
Vector 422 Occ=0.000000D+00 E= 4.463104D+00
MO Center= 8.8D-01, -4.8D-01, 5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.244913 4 C s 183 -14.199179 8 C s
261 -9.465414 12 C s 222 9.384141 10 C s
125 -8.362236 6 C s 154 8.352613 7 C s
304 -6.002943 14 C s 362 5.979959 16 C s
185 4.143198 8 C py 82 -4.029691 4 C s
Vector 423 Occ=0.000000D+00 E= 4.500109D+00
MO Center= 1.2D-01, 1.0D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.290725 10 C s 261 -17.278717 12 C s
86 10.851944 4 C s 183 -10.859194 8 C s
125 9.846521 6 C s 154 -9.845632 7 C s
304 -6.057447 14 C s 362 6.060447 16 C s
262 5.448177 12 C px 223 -5.203476 10 C px
Vector 424 Occ=0.000000D+00 E= 4.517862D+00
MO Center= 6.2D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.314306 6 C s 154 -11.300807 7 C s
300 5.711712 14 C s 358 -5.670341 16 C s
86 -4.968300 4 C s 183 4.986705 8 C s
127 3.441943 6 C py 157 3.310246 7 C pz
121 -3.214637 6 C s 150 3.209142 7 C s
Vector 425 Occ=0.000000D+00 E= 4.528026D+00
MO Center= 2.3D-01, 9.4D-02, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.300798 2 C s 125 -5.378059 6 C s
154 -5.377284 7 C s 48 4.009711 2 C px
300 -3.582898 14 C s 358 -3.589283 16 C s
129 -3.366340 6 C s 158 -3.365866 7 C s
222 2.610692 10 C s 261 2.618356 12 C s
Vector 426 Occ=0.000000D+00 E= 4.537431D+00
MO Center= 4.4D-01, -8.6D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.784149 2 C s 222 6.705311 10 C s
261 6.694487 12 C s 300 -6.612186 14 C s
358 -6.630402 16 C s 86 -5.328224 4 C s
183 -5.304305 8 C s 329 5.295052 15 C s
333 4.931723 15 C s 129 -3.658069 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567869D+00
MO Center= 5.0D-01, 4.0D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.680015 10 C s 261 -7.687377 12 C s
300 -5.664004 14 C s 358 5.672711 16 C s
125 5.265488 6 C s 154 -5.262851 7 C s
262 4.713462 12 C px 223 -4.632119 10 C px
185 -3.274851 8 C py 89 -3.044747 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610527D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.671307 6 C s 154 -7.667733 7 C s
107 3.742699 5 H s 204 -3.743188 9 H s
86 -3.557947 4 C s 183 3.558862 8 C s
104 -2.456968 4 C dyz 127 2.443656 6 C py
157 2.427581 7 C pz 304 2.208451 14 C s
Vector 429 Occ=0.000000D+00 E= 4.635043D+00
MO Center= 5.5D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.596211 4 C s 183 6.595442 8 C s
51 6.168713 2 C s 6 -5.843147 1 Cl s
300 4.576183 14 C s 358 4.578006 16 C s
222 -4.056294 10 C s 261 -4.056715 12 C s
329 -3.411861 15 C s 82 -3.367662 4 C s
Vector 430 Occ=0.000000D+00 E= 4.702852D+00
MO Center= 6.7D-01, -2.4D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.407911 10 C s 261 -9.411826 12 C s
125 -8.335236 6 C s 154 8.336628 7 C s
86 5.890084 4 C s 183 -5.882420 8 C s
300 -5.150179 14 C s 358 5.152980 16 C s
264 -4.548043 12 C pz 224 -4.430776 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713299D+00
MO Center= -9.3D-02, -1.4D-02, 1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.230170 1 Cl s 51 -8.105891 2 C s
47 6.112107 2 C s 329 -3.799746 15 C s
129 3.768040 6 C s 158 3.766966 7 C s
22 -3.690103 1 Cl s 333 3.501730 15 C s
5 3.456103 1 Cl s 32 -3.306172 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754536D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.181903 5 H s 204 -5.192514 9 H s
104 -3.721450 4 C dyz 200 3.158970 8 C dyy
201 3.057129 8 C dyz 105 -2.762644 4 C dzz
358 -2.638624 16 C s 300 2.617195 14 C s
125 2.134668 6 C s 154 -2.136510 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756713D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.512421 1 Cl s 86 5.387003 4 C s
183 5.394286 8 C s 226 4.842141 10 C s
265 4.842712 12 C s 51 -4.674220 2 C s
300 4.543434 14 C s 358 4.530642 16 C s
5 4.396123 1 Cl s 22 -3.919767 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850270D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.119198 4 C s 183 9.118231 8 C s
222 -4.306532 10 C s 261 -4.309039 12 C s
82 -3.556190 4 C s 179 -3.556101 8 C s
185 -3.395900 8 C py 89 3.246635 4 C pz
129 -2.425104 6 C s 158 -2.425003 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945834D+00
MO Center= 9.3D-01, -2.7D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.097132 10 C s 261 -5.099293 12 C s
129 4.175145 6 C s 158 -4.175280 7 C s
90 4.051428 4 C s 187 -4.051221 8 C s
125 -3.991004 6 C s 154 3.990751 7 C s
226 -3.367482 10 C s 265 3.367159 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960366D+00
MO Center= -1.4D-01, 9.6D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.066911 6 C s 158 4.066646 7 C s
226 -2.915558 10 C s 265 -2.915298 12 C s
333 2.422723 15 C s 125 -2.366693 6 C s
154 -2.365150 7 C s 51 -2.348201 2 C s
90 -2.221141 4 C s 187 -2.220968 8 C s
Vector 437 Occ=0.000000D+00 E= 5.036397D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.437137 10 C s 261 5.436820 12 C s
51 4.420939 2 C s 218 -3.058842 10 C s
257 -3.058839 12 C s 226 -2.617988 10 C s
265 -2.618555 12 C s 52 2.529534 2 C px
280 -2.130873 12 C dzz 47 -2.104887 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071840D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.978823 6 C s 154 -2.978146 7 C s
222 2.657303 10 C s 261 -2.658394 12 C s
227 -2.070101 10 C px 266 2.066409 12 C px
121 -1.369887 6 C s 150 1.369629 7 C s
86 1.348240 4 C s 183 -1.349923 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128691D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.721357 4 C s 183 5.719861 8 C s
47 -4.116269 2 C s 51 3.242678 2 C s
300 -2.707338 14 C s 358 -2.706769 16 C s
333 2.477536 15 C s 226 -2.288297 10 C s
265 -2.288059 12 C s 82 -2.037502 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143021D+00
MO Center= 1.6D+00, -7.1D-01, 8.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.697439 14 C s 329 -4.711792 15 C s
358 4.696335 16 C s 47 -3.929533 2 C s
325 2.209384 15 C s 222 -2.013104 10 C s
261 -2.011464 12 C s 333 1.939952 15 C s
296 -1.678538 14 C s 354 -1.678142 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168750D+00
MO Center= -2.2D-01, 4.4D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.836236 4 C s 183 7.837163 8 C s
47 -5.017727 2 C s 222 -4.797697 10 C s
261 -4.798222 12 C s 82 -2.621724 4 C s
179 -2.621850 8 C s 218 1.966191 10 C s
257 1.966670 12 C s 200 -1.707433 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214005D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.783303 15 C s 222 4.759077 10 C s
261 4.757692 12 C s 300 -4.365329 14 C s
358 -4.368688 16 C s 226 -2.969379 10 C s
265 -2.968870 12 C s 51 2.728699 2 C s
218 -1.960265 10 C s 257 -1.959930 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231177D+00
MO Center= 9.3D-01, 9.4D-03, 2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.760755 10 C s 261 -7.764166 12 C s
125 5.657836 6 C s 154 -5.656690 7 C s
218 -2.538610 10 C s 257 2.539916 12 C s
300 2.250739 14 C s 358 -2.242154 16 C s
275 2.068752 12 C dxx 236 -2.042890 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237594D+00
MO Center= 2.2D+00, -3.1D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.333485 6 C s 154 -3.334185 7 C s
86 -2.383313 4 C s 183 2.380392 8 C s
300 2.338405 14 C s 358 -2.335164 16 C s
264 1.417535 12 C pz 224 1.302583 10 C py
296 -1.209326 14 C s 354 1.208577 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267414D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.292359 15 C s 300 -4.446858 14 C s
358 -4.446266 16 C s 330 -2.238066 15 C px
325 -1.848906 15 C s 439 1.621807 23 H s
334 1.523162 15 C px 301 1.423214 14 C px
359 1.394984 16 C px 449 -1.349541 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301574D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.833169 6 C s 154 4.831862 7 C s
86 4.442553 4 C s 183 -4.439303 8 C s
155 2.691520 7 C px 126 -2.660325 6 C px
300 -2.368264 14 C s 358 2.378811 16 C s
389 -1.909962 18 H s 159 -1.900193 7 C px
Vector 447 Occ=0.000000D+00 E= 5.407258D+00
MO Center= -5.2D-02, 6.6D-04, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.964165 4 C s 183 -9.963542 8 C s
125 -7.099562 6 C s 154 7.099187 7 C s
222 6.876952 10 C s 261 -6.877915 12 C s
304 -4.760821 14 C s 362 4.760299 16 C s
82 -4.412075 4 C s 179 4.411826 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914075D+00
MO Center= 8.6D-01, -1.6D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.801873 4 C s 183 -6.801781 8 C s
47 6.192010 2 C s 300 3.570238 14 C s
358 3.562610 16 C s 125 3.108817 6 C s
154 3.098750 7 C s 296 2.738959 14 C s
354 2.736448 16 C s 329 2.222439 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917303D+00
MO Center= -5.3D-01, 5.3D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.623129 2 C s 51 -5.771843 2 C s
43 4.784798 2 C s 66 -3.058967 2 C dzz
64 -3.041900 2 C dyy 61 -3.026721 2 C dxx
58 -2.922385 2 C dyy 60 -2.924317 2 C dzz
358 -2.928506 16 C s 55 -2.898092 2 C dxx
Vector 450 Occ=0.000000D+00 E= 8.918724D+00
MO Center= 8.4D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.160064 6 C s 154 -7.161525 7 C s
300 6.366207 14 C s 358 -6.358168 16 C s
222 3.616483 10 C s 261 -3.625697 12 C s
296 2.569764 14 C s 354 -2.569112 16 C s
121 2.055277 6 C s 150 -2.055475 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936678D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881425 15 C s 300 -4.959726 14 C s
358 -4.965448 16 C s 325 4.097616 15 C s
51 -3.310121 2 C s 343 -3.173051 15 C dxx
346 -2.824749 15 C dyy 348 -2.833465 15 C dzz
337 -2.696975 15 C dxx 340 -2.669403 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956573D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.855337 10 C s 261 -7.863842 12 C s
300 -4.454007 14 C s 358 4.455436 16 C s
125 4.342449 6 C s 154 -4.347855 7 C s
86 3.204404 4 C s 183 -3.187024 8 C s
296 -2.659186 14 C s 354 2.660258 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958854D+00
MO Center= 3.3D-01, -9.8D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.150897 4 C s 183 9.157468 8 C s
222 -4.653720 10 C s 261 -4.644194 12 C s
125 -3.691900 6 C s 154 -3.685537 7 C s
51 -3.565660 2 C s 300 3.404540 14 C s
358 3.396893 16 C s 200 -2.351909 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005412D+00
MO Center= 5.2D-01, 1.1D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.924784 10 C s 261 -10.921634 12 C s
300 4.211751 14 C s 358 -4.211647 16 C s
86 -3.696707 4 C s 183 3.691760 8 C s
241 -2.503601 10 C dzz 278 2.473285 12 C dyy
280 2.416596 12 C dzz 239 -2.391158 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014610D+00
MO Center= -9.0D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.065093 6 C s 154 5.068747 7 C s
329 -3.951647 15 C s 86 3.911071 4 C s
183 3.911165 8 C s 121 3.151047 6 C s
150 3.152774 7 C s 51 -3.039319 2 C s
222 -2.964241 10 C s 261 -2.972399 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046364D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.059100 4 C s 183 -15.058493 8 C s
222 9.165796 10 C s 261 -9.166372 12 C s
125 -8.056715 6 C s 154 8.056313 7 C s
304 -6.549273 14 C s 362 6.549063 16 C s
105 -3.119314 4 C dzz 200 3.132657 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100516D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.715083 10 C s 261 6.716632 12 C s
226 -5.100603 10 C s 265 -5.100772 12 C s
86 4.441794 4 C s 183 4.443493 8 C s
329 3.462369 15 C s 333 3.478415 15 C s
280 -2.323495 12 C dzz 239 -2.289498 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446641D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284034 1 Cl s 51 -4.946272 2 C s
5 4.725268 1 Cl s 3 -3.144961 1 Cl s
26 -2.690800 1 Cl dxx 29 -2.687594 1 Cl dyy
31 -2.687096 1 Cl dzz 226 2.509024 10 C s
265 2.509010 12 C s 35 -2.333680 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623130D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.182294 4 C s 183 -4.181649 8 C s
11 2.607930 1 Cl py 8 2.590670 1 Cl py
12 2.286961 1 Cl pz 9 2.271825 1 Cl pz
222 2.110126 10 C s 261 -2.110695 12 C s
14 -1.879168 1 Cl py 185 1.781980 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642214D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.900660 2 C s 9 -2.540701 1 Cl pz
12 -2.553363 1 Cl pz 8 2.254503 1 Cl py
11 2.265712 1 Cl py 15 1.864319 1 Cl pz
14 -1.654747 1 Cl py 43 -1.527703 2 C s
226 -1.170206 10 C s 265 -1.170125 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784765D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.751956 2 C s 7 -3.562446 1 Cl px
10 -3.535086 1 Cl px 13 2.879122 1 Cl px
51 -2.777286 2 C s 22 2.749744 1 Cl s
16 -2.359294 1 Cl px 86 -2.333990 4 C s
183 -2.334081 8 C s 6 -2.021490 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556552D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.748839 14 C s 358 5.748825 16 C s
329 4.299917 15 C s 226 -3.517831 10 C s
265 -3.517822 12 C s 47 3.409106 2 C s
129 3.358074 6 C s 158 3.358438 7 C s
296 3.280930 14 C s 354 3.281310 16 C s
Vector 463 Occ=0.000000D+00 E= 3.583001D+01
MO Center= 1.7D+00, -5.7D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.209054 15 C s 300 -4.351446 14 C s
358 -4.353058 16 C s 321 -3.608723 15 C s
333 -3.495623 15 C s 325 3.405489 15 C s
343 -2.984893 15 C dxx 346 -2.904541 15 C dyy
348 -2.893161 15 C dzz 125 -2.318017 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592205D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.651773 14 C s 358 -7.650991 16 C s
125 3.427340 6 C s 154 -3.421950 7 C s
222 -3.040832 10 C s 261 3.036375 12 C s
296 2.773207 14 C s 354 -2.773328 16 C s
292 -2.723983 14 C s 350 2.724006 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603068D+01
MO Center= -7.4D-01, -2.6D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.953137 6 C s 154 5.954187 7 C s
51 5.850733 2 C s 47 -5.077886 2 C s
86 -3.659491 4 C s 183 -3.659882 8 C s
22 -3.024373 1 Cl s 43 -2.933886 2 C s
121 2.720434 6 C s 150 2.719813 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612868D+01
MO Center= 2.7D-01, -4.5D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.537943 6 C s 154 -5.543986 7 C s
222 -5.156070 10 C s 261 5.153132 12 C s
300 -4.984936 14 C s 358 4.983174 16 C s
121 2.757776 6 C s 150 -2.760191 7 C s
86 2.538478 4 C s 183 -2.537219 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625493D+01
MO Center= -4.7D-01, 6.3D-02, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.834865 2 C s 47 8.469247 2 C s
125 5.394645 6 C s 154 5.399257 7 C s
43 4.246823 2 C s 86 -3.507075 4 C s
183 -3.511308 8 C s 39 -3.362561 2 C s
22 2.944632 1 Cl s 226 2.926111 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643556D+01
MO Center= 4.7D-01, 2.0D-02, -5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.083860 6 C s 154 -6.083835 7 C s
222 6.004090 10 C s 261 -6.019304 12 C s
86 -3.832299 4 C s 183 3.822031 8 C s
218 3.041852 10 C s 257 -3.049837 12 C s
214 -2.586884 10 C s 253 2.593429 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652117D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.620496 10 C s 261 6.607470 12 C s
226 -4.048328 10 C s 265 -4.045585 12 C s
218 3.568144 10 C s 257 3.561909 12 C s
329 3.408077 15 C s 214 -2.844627 10 C s
253 -2.839181 12 C s 333 2.590901 15 C s
Vector 470 Occ=0.000000D+00 E= 3.662050D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.534062 4 C s 183 -5.535157 8 C s
47 5.102135 2 C s 51 3.036237 2 C s
82 -2.985853 4 C s 179 -2.984996 8 C s
78 2.488127 4 C s 175 2.487836 8 C s
222 2.273985 10 C s 261 2.276439 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684506D+01
MO Center= 3.3D-02, 1.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.238140 4 C s 179 -4.238574 8 C s
222 3.278283 10 C s 261 -3.276495 12 C s
189 -2.856555 8 C py 86 2.828150 4 C s
183 -2.829379 8 C s 78 -2.786227 4 C s
93 -2.781992 4 C pz 175 2.786659 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408328 1 Cl s
51 -1.136860 2 C s 5 1.055996 1 Cl s
4 0.764939 1 Cl s 26 -0.635629 1 Cl dxx
29 -0.635135 1 Cl dyy 31 -0.635038 1 Cl dzz
center of mass
--------------
x = -0.16445352 y = 0.04141279 z = -0.05412096
moments of inertia (a.u.)
------------------
989.797676536692 319.189874510817 -432.155077137588
319.189874510817 2559.774341477813 41.315168774999
-432.155077137588 41.315168774999 2518.495622257353
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972094 0.367363 0.367363 0.237368
1 0 1 0 -0.057824 0.276450 0.276450 -0.610723
1 0 0 1 0.107446 -0.305742 -0.305742 0.718930
2 2 0 0 -59.946338 -582.027206 -582.027206 1104.108074
2 1 1 0 1.386097 82.654861 82.654861 -163.923624
2 1 0 1 -1.777107 -111.988657 -111.988657 222.200206
2 0 2 0 -55.301798 -173.175387 -173.175387 291.048976
2 0 1 1 0.006044 10.210533 10.210533 -20.415021
2 0 0 2 -55.431063 -183.738656 -183.738656 312.046249
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000002 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000152 -0.000012 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000006 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000089 -0.000012
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000029 -0.000004 0.000012
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000018 0.000005
8 C -0.721191 1.919640 1.019767 -0.000081 0.000007 -0.000090
9 H -1.306309 3.716324 1.835788 0.000006 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 0.000040 0.000037 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000022 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000041 -0.000042 -0.000042
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000024 0.000020
14 C 4.205747 -2.211398 -0.777454 -0.000033 -0.000016 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000016 -0.000010 0.000010
16 C 4.076882 1.235698 2.244314 -0.000035 0.000032 0.000012
17 H -0.021385 -4.084841 1.200354 0.000021 0.000010 0.000045
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000017 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000043 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000024 0.000031 0.000014
21 H 5.952756 -1.860172 -1.821496 0.000005 -0.000010 0.000009
22 H 3.716768 -4.190165 -1.099190 0.000010 0.000003 -0.000003
23 H 6.516763 -2.085220 2.656951 0.000005 0.000012 -0.000013
24 H 3.306804 -2.676833 3.194873 -0.000000 -0.000015 0.000016
25 H 5.797283 2.298020 1.823441 0.000005 -0.000007 0.000009
26 H 3.493340 1.791215 4.144058 0.000011 0.000007 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 346.50 |
----------------------------------------
| WALL | 0.29 | 346.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -849.81372797 -3.9D-07 0.00003 0.00001 0.00055 0.00170 20553.8
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 1.79951 0.00003
2 Stretch 2 3 1.08800 0.00001
3 Stretch 2 4 1.52937 -0.00002
4 Stretch 2 8 1.52937 -0.00002
5 Stretch 4 5 1.08917 -0.00000
6 Stretch 4 6 1.53254 0.00002
7 Stretch 4 12 1.54205 -0.00001
8 Stretch 6 7 1.55001 -0.00002
9 Stretch 6 17 1.08955 0.00002
10 Stretch 6 18 1.08984 -0.00001
11 Stretch 7 8 1.53255 0.00002
12 Stretch 7 19 1.08955 0.00002
13 Stretch 7 20 1.08984 -0.00001
14 Stretch 8 9 1.08917 -0.00000
15 Stretch 8 10 1.54205 -0.00001
16 Stretch 10 11 1.09181 -0.00001
17 Stretch 10 12 1.56698 0.00000
18 Stretch 10 16 1.53395 -0.00001
19 Stretch 12 13 1.09181 -0.00001
20 Stretch 12 14 1.53396 -0.00001
21 Stretch 14 15 1.53167 0.00002
22 Stretch 14 21 1.09290 -0.00000
23 Stretch 14 22 1.09197 -0.00000
24 Stretch 15 16 1.53167 0.00002
25 Stretch 15 23 1.09138 -0.00000
26 Stretch 15 24 1.09098 0.00002
27 Stretch 16 25 1.09291 -0.00000
28 Stretch 16 26 1.09197 -0.00000
29 Bend 1 2 3 105.13008 -0.00000
30 Bend 1 2 4 114.83831 -0.00001
31 Bend 1 2 8 114.83840 -0.00001
32 Bend 2 4 5 115.37760 0.00001
33 Bend 2 4 6 102.05112 0.00000
34 Bend 2 4 12 98.54631 0.00000
35 Bend 2 8 7 102.05214 0.00000
36 Bend 2 8 9 115.37749 0.00001
37 Bend 2 8 10 98.54431 -0.00000
38 Bend 3 2 4 113.52372 0.00000
39 Bend 3 2 8 113.52459 0.00000
40 Bend 4 2 8 95.25253 0.00001
41 Bend 4 6 7 103.38714 -0.00000
42 Bend 4 6 17 112.11269 0.00001
43 Bend 4 6 18 110.11724 -0.00001
44 Bend 4 12 10 102.97929 -0.00001
45 Bend 4 12 13 107.95057 0.00001
46 Bend 4 12 14 118.62658 -0.00001
47 Bend 5 4 6 114.22239 -0.00000
48 Bend 5 4 12 113.76932 -0.00000
49 Bend 6 4 12 111.30276 -0.00000
50 Bend 6 7 8 103.38770 -0.00000
51 Bend 6 7 19 113.28779 -0.00001
52 Bend 6 7 20 110.85512 0.00001
53 Bend 7 6 17 113.28690 -0.00001
54 Bend 7 6 18 110.85595 0.00001
55 Bend 7 8 9 114.22232 -0.00000
56 Bend 7 8 10 111.30195 -0.00000
57 Bend 8 7 19 112.11061 0.00001
58 Bend 8 7 20 110.11908 -0.00001
59 Bend 8 10 11 107.94726 0.00000
60 Bend 8 10 12 102.97992 -0.00001
61 Bend 8 10 16 118.62800 -0.00001
62 Bend 9 8 10 113.77094 -0.00000
63 Bend 10 12 13 110.81426 -0.00001
64 Bend 10 12 14 106.27429 0.00001
65 Bend 10 16 15 106.30449 -0.00001
66 Bend 10 16 25 108.85479 0.00000
67 Bend 10 16 26 112.85381 0.00001
68 Bend 11 10 12 110.81329 -0.00001
69 Bend 11 10 16 109.91171 0.00000
70 Bend 12 10 16 106.27492 0.00001
71 Bend 12 14 15 106.30558 -0.00001
72 Bend 12 14 21 108.85578 0.00000
73 Bend 12 14 22 112.85334 0.00001
74 Bend 13 12 14 109.91022 0.00000
75 Bend 14 15 16 104.78016 -0.00000
76 Bend 14 15 23 112.24885 -0.00000
77 Bend 14 15 24 110.48107 0.00000
78 Bend 15 14 21 109.45755 0.00000
79 Bend 15 14 22 112.77364 0.00000
80 Bend 15 16 25 109.45587 0.00000
81 Bend 15 16 26 112.77680 0.00000
82 Bend 16 15 23 112.24843 -0.00000
83 Bend 16 15 24 110.48294 0.00000
84 Bend 17 6 18 107.11248 0.00000
85 Bend 19 7 20 107.11217 0.00000
86 Bend 21 14 22 106.54106 -0.00000
87 Bend 23 15 24 106.66871 0.00000
88 Bend 25 16 26 106.54099 -0.00000
89 Torsion 1 2 4 5 58.13107 -0.00000
90 Torsion 1 2 4 6 -66.31301 -0.00000
91 Torsion 1 2 4 12 179.62425 -0.00000
92 Torsion 1 2 8 7 66.31601 0.00000
93 Torsion 1 2 8 9 -58.12865 0.00000
94 Torsion 1 2 8 10 -179.62243 0.00000
95 Torsion 2 4 6 7 -34.17858 0.00001
96 Torsion 2 4 6 17 -156.54580 0.00001
97 Torsion 2 4 6 18 84.30566 0.00001
98 Torsion 2 4 12 10 36.74433 -0.00000
99 Torsion 2 4 12 13 -80.51283 0.00001
100 Torsion 2 4 12 14 153.70878 0.00000
101 Torsion 2 8 7 6 34.17110 -0.00001
102 Torsion 2 8 7 19 156.53862 -0.00001
103 Torsion 2 8 7 20 -84.31334 -0.00001
104 Torsion 2 8 10 11 80.50417 -0.00001
105 Torsion 2 8 10 12 -36.75079 0.00000
106 Torsion 2 8 10 16 -153.71725 -0.00000
107 Torsion 3 2 4 5 -62.87829 0.00000
108 Torsion 3 2 4 6 172.67764 0.00000
109 Torsion 3 2 4 12 58.61489 0.00000
110 Torsion 3 2 8 7 -172.67387 -0.00000
111 Torsion 3 2 8 9 62.88146 -0.00000
112 Torsion 3 2 8 10 -58.61231 -0.00000
113 Torsion 4 2 8 7 -54.17358 0.00001
114 Torsion 4 2 8 9 -178.61825 0.00000
115 Torsion 4 2 8 10 59.88798 0.00001
116 Torsion 4 6 7 8 0.00456 0.00000
117 Torsion 4 6 7 19 -121.57411 -0.00001
118 Torsion 4 6 7 20 117.97673 -0.00001
119 Torsion 4 12 10 8 0.00401 -0.00000
120 Torsion 4 12 10 11 -115.20472 0.00000
121 Torsion 4 12 10 16 125.41955 -0.00001
122 Torsion 4 12 14 15 -96.16224 0.00000
123 Torsion 4 12 14 21 146.02059 0.00001
124 Torsion 4 12 14 22 27.95975 0.00000
125 Torsion 5 4 2 8 178.62073 -0.00000
126 Torsion 5 4 6 7 -159.38989 -0.00000
127 Torsion 5 4 6 17 78.24289 0.00001
128 Torsion 5 4 6 18 -40.90565 0.00000
129 Torsion 5 4 12 10 159.41083 0.00000
130 Torsion 5 4 12 13 42.15367 0.00001
131 Torsion 5 4 12 14 -83.62472 0.00001
132 Torsion 6 4 2 8 54.17666 -0.00001
133 Torsion 6 4 12 10 -69.82715 -0.00001
134 Torsion 6 4 12 13 172.91569 0.00000
135 Torsion 6 4 12 14 47.13730 -0.00000
136 Torsion 6 7 8 9 159.38296 0.00000
137 Torsion 6 7 8 10 -70.08848 -0.00001
138 Torsion 7 6 4 12 70.08303 0.00001
139 Torsion 7 8 10 11 -172.92434 -0.00000
140 Torsion 7 8 10 12 69.82071 0.00001
141 Torsion 7 8 10 16 -47.14576 0.00000
142 Torsion 8 2 4 12 -59.88609 -0.00001
143 Torsion 8 7 6 17 121.58492 0.00001
144 Torsion 8 7 6 18 -117.96553 0.00001
145 Torsion 8 10 12 13 115.21665 0.00000
146 Torsion 8 10 12 14 -125.40926 0.00001
147 Torsion 8 10 16 15 96.15417 -0.00000
148 Torsion 8 10 16 25 -146.03173 -0.00001
149 Torsion 8 10 16 26 -27.97135 -0.00000
150 Torsion 9 8 7 19 -78.24952 -0.00001
151 Torsion 9 8 7 20 40.89852 -0.00000
152 Torsion 9 8 10 11 -42.16172 -0.00001
153 Torsion 9 8 10 12 -159.41667 -0.00000
154 Torsion 9 8 10 16 83.61687 -0.00001
155 Torsion 10 8 7 19 52.27904 -0.00002
156 Torsion 10 8 7 20 171.42708 -0.00001
157 Torsion 10 12 14 15 19.04544 0.00000
158 Torsion 10 12 14 21 -98.77173 0.00000
159 Torsion 10 12 14 22 143.16744 0.00000
160 Torsion 10 16 15 14 30.89295 -0.00000
161 Torsion 10 16 15 23 152.96714 -0.00000
162 Torsion 10 16 15 24 -88.10976 -0.00000
163 Torsion 11 10 12 13 0.00792 0.00000
164 Torsion 11 10 12 14 119.38201 0.00001
165 Torsion 11 10 16 15 -139.01874 0.00000
166 Torsion 11 10 16 25 -21.20464 -0.00000
167 Torsion 11 10 16 26 96.85574 -0.00000
168 Torsion 12 4 6 17 -52.28419 0.00002
169 Torsion 12 4 6 18 -171.43273 0.00001
170 Torsion 12 10 16 15 -19.05562 -0.00000
171 Torsion 12 10 16 25 98.75849 -0.00000
172 Torsion 12 10 16 26 -143.18114 -0.00000
173 Torsion 12 14 15 16 -30.88904 0.00000
174 Torsion 12 14 15 23 -152.96296 0.00000
175 Torsion 12 14 15 24 88.11493 0.00000
176 Torsion 13 12 10 16 -119.36781 -0.00001
177 Torsion 13 12 14 15 139.00855 -0.00000
178 Torsion 13 12 14 21 21.19137 0.00000
179 Torsion 13 12 14 22 -96.86946 -0.00000
180 Torsion 14 12 10 16 0.00628 0.00000
181 Torsion 14 15 16 25 -86.52201 -0.00000
182 Torsion 14 15 16 26 155.06623 0.00000
183 Torsion 16 15 14 21 86.52855 0.00000
184 Torsion 16 15 14 22 -155.06047 -0.00000
185 Torsion 17 6 7 19 0.00625 0.00000
186 Torsion 17 6 7 20 -120.44292 0.00000
187 Torsion 18 6 7 19 120.45580 0.00000
188 Torsion 18 6 7 20 0.00663 0.00000
189 Torsion 21 14 15 23 -35.54537 0.00000
190 Torsion 21 14 15 24 -154.46748 0.00000
191 Torsion 22 14 15 23 82.86562 0.00000
192 Torsion 22 14 15 24 -36.05650 0.00000
193 Torsion 23 15 16 25 35.55218 -0.00000
194 Torsion 23 15 16 26 -82.85958 -0.00000
195 Torsion 24 15 16 25 154.47528 -0.00000
196 Torsion 24 15 16 26 36.06352 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -849.81372797 -3.9D-07 0.00003 0.00001 0.00055 0.00170 20553.8
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 1.79951 0.00003
2 Stretch 2 3 1.08800 0.00001
3 Stretch 2 4 1.52937 -0.00002
4 Stretch 2 8 1.52937 -0.00002
5 Stretch 4 5 1.08917 -0.00000
6 Stretch 4 6 1.53254 0.00002
7 Stretch 4 12 1.54205 -0.00001
8 Stretch 6 7 1.55001 -0.00002
9 Stretch 6 17 1.08955 0.00002
10 Stretch 6 18 1.08984 -0.00001
11 Stretch 7 8 1.53255 0.00002
12 Stretch 7 19 1.08955 0.00002
13 Stretch 7 20 1.08984 -0.00001
14 Stretch 8 9 1.08917 -0.00000
15 Stretch 8 10 1.54205 -0.00001
16 Stretch 10 11 1.09181 -0.00001
17 Stretch 10 12 1.56698 0.00000
18 Stretch 10 16 1.53395 -0.00001
19 Stretch 12 13 1.09181 -0.00001
20 Stretch 12 14 1.53396 -0.00001
21 Stretch 14 15 1.53167 0.00002
22 Stretch 14 21 1.09290 -0.00000
23 Stretch 14 22 1.09197 -0.00000
24 Stretch 15 16 1.53167 0.00002
25 Stretch 15 23 1.09138 -0.00000
26 Stretch 15 24 1.09098 0.00002
27 Stretch 16 25 1.09291 -0.00000
28 Stretch 16 26 1.09197 -0.00000
29 Bend 1 2 3 105.13008 -0.00000
30 Bend 1 2 4 114.83831 -0.00001
31 Bend 1 2 8 114.83840 -0.00001
32 Bend 2 4 5 115.37760 0.00001
33 Bend 2 4 6 102.05112 0.00000
34 Bend 2 4 12 98.54631 0.00000
35 Bend 2 8 7 102.05214 0.00000
36 Bend 2 8 9 115.37749 0.00001
37 Bend 2 8 10 98.54431 -0.00000
38 Bend 3 2 4 113.52372 0.00000
39 Bend 3 2 8 113.52459 0.00000
40 Bend 4 2 8 95.25253 0.00001
41 Bend 4 6 7 103.38714 -0.00000
42 Bend 4 6 17 112.11269 0.00001
43 Bend 4 6 18 110.11724 -0.00001
44 Bend 4 12 10 102.97929 -0.00001
45 Bend 4 12 13 107.95057 0.00001
46 Bend 4 12 14 118.62658 -0.00001
47 Bend 5 4 6 114.22239 -0.00000
48 Bend 5 4 12 113.76932 -0.00000
49 Bend 6 4 12 111.30276 -0.00000
50 Bend 6 7 8 103.38770 -0.00000
51 Bend 6 7 19 113.28779 -0.00001
52 Bend 6 7 20 110.85512 0.00001
53 Bend 7 6 17 113.28690 -0.00001
54 Bend 7 6 18 110.85595 0.00001
55 Bend 7 8 9 114.22232 -0.00000
56 Bend 7 8 10 111.30195 -0.00000
57 Bend 8 7 19 112.11061 0.00001
58 Bend 8 7 20 110.11908 -0.00001
59 Bend 8 10 11 107.94726 0.00000
60 Bend 8 10 12 102.97992 -0.00001
61 Bend 8 10 16 118.62800 -0.00001
62 Bend 9 8 10 113.77094 -0.00000
63 Bend 10 12 13 110.81426 -0.00001
64 Bend 10 12 14 106.27429 0.00001
65 Bend 10 16 15 106.30449 -0.00001
66 Bend 10 16 25 108.85479 0.00000
67 Bend 10 16 26 112.85381 0.00001
68 Bend 11 10 12 110.81329 -0.00001
69 Bend 11 10 16 109.91171 0.00000
70 Bend 12 10 16 106.27492 0.00001
71 Bend 12 14 15 106.30558 -0.00001
72 Bend 12 14 21 108.85578 0.00000
73 Bend 12 14 22 112.85334 0.00001
74 Bend 13 12 14 109.91022 0.00000
75 Bend 14 15 16 104.78016 -0.00000
76 Bend 14 15 23 112.24885 -0.00000
77 Bend 14 15 24 110.48107 0.00000
78 Bend 15 14 21 109.45755 0.00000
79 Bend 15 14 22 112.77364 0.00000
80 Bend 15 16 25 109.45587 0.00000
81 Bend 15 16 26 112.77680 0.00000
82 Bend 16 15 23 112.24843 -0.00000
83 Bend 16 15 24 110.48294 0.00000
84 Bend 17 6 18 107.11248 0.00000
85 Bend 19 7 20 107.11217 0.00000
86 Bend 21 14 22 106.54106 -0.00000
87 Bend 23 15 24 106.66871 0.00000
88 Bend 25 16 26 106.54099 -0.00000
89 Torsion 1 2 4 5 58.13107 -0.00000
90 Torsion 1 2 4 6 -66.31301 -0.00000
91 Torsion 1 2 4 12 179.62425 -0.00000
92 Torsion 1 2 8 7 66.31601 0.00000
93 Torsion 1 2 8 9 -58.12865 0.00000
94 Torsion 1 2 8 10 -179.62243 0.00000
95 Torsion 2 4 6 7 -34.17858 0.00001
96 Torsion 2 4 6 17 -156.54580 0.00001
97 Torsion 2 4 6 18 84.30566 0.00001
98 Torsion 2 4 12 10 36.74433 -0.00000
99 Torsion 2 4 12 13 -80.51283 0.00001
100 Torsion 2 4 12 14 153.70878 0.00000
101 Torsion 2 8 7 6 34.17110 -0.00001
102 Torsion 2 8 7 19 156.53862 -0.00001
103 Torsion 2 8 7 20 -84.31334 -0.00001
104 Torsion 2 8 10 11 80.50417 -0.00001
105 Torsion 2 8 10 12 -36.75079 0.00000
106 Torsion 2 8 10 16 -153.71725 -0.00000
107 Torsion 3 2 4 5 -62.87829 0.00000
108 Torsion 3 2 4 6 172.67764 0.00000
109 Torsion 3 2 4 12 58.61489 0.00000
110 Torsion 3 2 8 7 -172.67387 -0.00000
111 Torsion 3 2 8 9 62.88146 -0.00000
112 Torsion 3 2 8 10 -58.61231 -0.00000
113 Torsion 4 2 8 7 -54.17358 0.00001
114 Torsion 4 2 8 9 -178.61825 0.00000
115 Torsion 4 2 8 10 59.88798 0.00001
116 Torsion 4 6 7 8 0.00456 0.00000
117 Torsion 4 6 7 19 -121.57411 -0.00001
118 Torsion 4 6 7 20 117.97673 -0.00001
119 Torsion 4 12 10 8 0.00401 -0.00000
120 Torsion 4 12 10 11 -115.20472 0.00000
121 Torsion 4 12 10 16 125.41955 -0.00001
122 Torsion 4 12 14 15 -96.16224 0.00000
123 Torsion 4 12 14 21 146.02059 0.00001
124 Torsion 4 12 14 22 27.95975 0.00000
125 Torsion 5 4 2 8 178.62073 -0.00000
126 Torsion 5 4 6 7 -159.38989 -0.00000
127 Torsion 5 4 6 17 78.24289 0.00001
128 Torsion 5 4 6 18 -40.90565 0.00000
129 Torsion 5 4 12 10 159.41083 0.00000
130 Torsion 5 4 12 13 42.15367 0.00001
131 Torsion 5 4 12 14 -83.62472 0.00001
132 Torsion 6 4 2 8 54.17666 -0.00001
133 Torsion 6 4 12 10 -69.82715 -0.00001
134 Torsion 6 4 12 13 172.91569 0.00000
135 Torsion 6 4 12 14 47.13730 -0.00000
136 Torsion 6 7 8 9 159.38296 0.00000
137 Torsion 6 7 8 10 -70.08848 -0.00001
138 Torsion 7 6 4 12 70.08303 0.00001
139 Torsion 7 8 10 11 -172.92434 -0.00000
140 Torsion 7 8 10 12 69.82071 0.00001
141 Torsion 7 8 10 16 -47.14576 0.00000
142 Torsion 8 2 4 12 -59.88609 -0.00001
143 Torsion 8 7 6 17 121.58492 0.00001
144 Torsion 8 7 6 18 -117.96553 0.00001
145 Torsion 8 10 12 13 115.21665 0.00000
146 Torsion 8 10 12 14 -125.40926 0.00001
147 Torsion 8 10 16 15 96.15417 -0.00000
148 Torsion 8 10 16 25 -146.03173 -0.00001
149 Torsion 8 10 16 26 -27.97135 -0.00000
150 Torsion 9 8 7 19 -78.24952 -0.00001
151 Torsion 9 8 7 20 40.89852 -0.00000
152 Torsion 9 8 10 11 -42.16172 -0.00001
153 Torsion 9 8 10 12 -159.41667 -0.00000
154 Torsion 9 8 10 16 83.61687 -0.00001
155 Torsion 10 8 7 19 52.27904 -0.00002
156 Torsion 10 8 7 20 171.42708 -0.00001
157 Torsion 10 12 14 15 19.04544 0.00000
158 Torsion 10 12 14 21 -98.77173 0.00000
159 Torsion 10 12 14 22 143.16744 0.00000
160 Torsion 10 16 15 14 30.89295 -0.00000
161 Torsion 10 16 15 23 152.96714 -0.00000
162 Torsion 10 16 15 24 -88.10976 -0.00000
163 Torsion 11 10 12 13 0.00792 0.00000
164 Torsion 11 10 12 14 119.38201 0.00001
165 Torsion 11 10 16 15 -139.01874 0.00000
166 Torsion 11 10 16 25 -21.20464 -0.00000
167 Torsion 11 10 16 26 96.85574 -0.00000
168 Torsion 12 4 6 17 -52.28419 0.00002
169 Torsion 12 4 6 18 -171.43273 0.00001
170 Torsion 12 10 16 15 -19.05562 -0.00000
171 Torsion 12 10 16 25 98.75849 -0.00000
172 Torsion 12 10 16 26 -143.18114 -0.00000
173 Torsion 12 14 15 16 -30.88904 0.00000
174 Torsion 12 14 15 23 -152.96296 0.00000
175 Torsion 12 14 15 24 88.11493 0.00000
176 Torsion 13 12 10 16 -119.36781 -0.00001
177 Torsion 13 12 14 15 139.00855 -0.00000
178 Torsion 13 12 14 21 21.19137 0.00000
179 Torsion 13 12 14 22 -96.86946 -0.00000
180 Torsion 14 12 10 16 0.00628 0.00000
181 Torsion 14 15 16 25 -86.52201 -0.00000
182 Torsion 14 15 16 26 155.06623 0.00000
183 Torsion 16 15 14 21 86.52855 0.00000
184 Torsion 16 15 14 22 -155.06047 -0.00000
185 Torsion 17 6 7 19 0.00625 0.00000
186 Torsion 17 6 7 20 -120.44292 0.00000
187 Torsion 18 6 7 19 120.45580 0.00000
188 Torsion 18 6 7 20 0.00663 0.00000
189 Torsion 21 14 15 23 -35.54537 0.00000
190 Torsion 21 14 15 24 -154.46748 0.00000
191 Torsion 22 14 15 23 82.86562 0.00000
192 Torsion 22 14 15 24 -36.05650 0.00000
193 Torsion 23 15 16 25 35.55218 -0.00000
194 Torsion 23 15 16 26 -82.85958 -0.00000
195 Torsion 24 15 16 25 154.47528 -0.00000
196 Torsion 24 15 16 26 36.06352 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.80604438 0.61460914 -0.82071561
2 C 6.0000 -1.00758952 0.67576228 -0.81369005
3 H 1.0000 -0.74421369 1.37726059 -1.60253973
4 C 6.0000 -0.31807036 -0.68257626 -0.94950379
5 H 1.0000 -0.57096332 -1.24687622 -1.84611114
6 C 6.0000 -0.71193751 -1.37374037 0.36039944
7 C 6.0000 -0.75546350 -0.20874978 1.38188249
8 C 6.0000 -0.38163779 1.01582991 0.53963776
9 H 1.0000 -0.69126911 1.96659436 0.97145708
10 C 6.0000 1.10227577 0.97670242 0.12202986
11 H 1.0000 1.34075413 1.92595236 -0.36181424
12 C 6.0000 1.14637202 -0.20110648 -0.91056358
13 H 1.0000 1.40681970 0.16491112 -1.90567399
14 C 6.0000 2.22558557 -1.17022139 -0.41141113
15 C 6.0000 2.44252858 -0.84637866 1.06983386
16 C 6.0000 2.15739330 0.65390320 1.18763988
17 H 1.0000 -0.01131627 -2.16160513 0.63519995
18 H 1.0000 -1.69280821 -1.83783665 0.25914041
19 H 1.0000 -0.07896100 -0.34906150 2.22435952
20 H 1.0000 -1.75810456 -0.08968388 1.79210435
21 H 1.0000 3.15006292 -0.98436082 -0.96389445
22 H 1.0000 1.96682910 -2.21734025 -0.58166632
23 H 1.0000 3.44852255 -1.10345072 1.40599805
24 H 1.0000 1.74988570 -1.41651915 1.69065406
25 H 1.0000 3.06779032 1.21605967 0.96492364
26 H 1.0000 1.84859629 0.94787045 2.19294129
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 768.1168888572
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2373675772 -0.6107234954 0.7189302572
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 1.79951 0.02887
2 Stretch 2 3 1.08800 -0.00813
3 Stretch 2 4 1.52937 -0.01072
4 Stretch 2 8 1.52937 -0.01087
5 Stretch 4 5 1.08917 -0.00445
6 Stretch 4 6 1.53254 -0.00792
7 Stretch 4 12 1.54205 -0.00918
8 Stretch 6 7 1.55001 0.01432
9 Stretch 6 17 1.08955 -0.00325
10 Stretch 6 18 1.08984 -0.00576
11 Stretch 7 8 1.53255 -0.00814
12 Stretch 7 19 1.08955 -0.00218
13 Stretch 7 20 1.08984 -0.00671
14 Stretch 8 9 1.08917 -0.00383
15 Stretch 8 10 1.54205 -0.00942
16 Stretch 10 11 1.09181 -0.00639
17 Stretch 10 12 1.56698 0.02044
18 Stretch 10 16 1.53395 0.01033
19 Stretch 12 13 1.09181 -0.00583
20 Stretch 12 14 1.53396 0.01008
21 Stretch 14 15 1.53167 0.00767
22 Stretch 14 21 1.09290 -0.00453
23 Stretch 14 22 1.09197 -0.00186
24 Stretch 15 16 1.53167 0.00758
25 Stretch 15 23 1.09138 -0.00356
26 Stretch 15 24 1.09098 -0.00282
27 Stretch 16 25 1.09291 -0.00443
28 Stretch 16 26 1.09197 -0.00197
29 Bend 1 2 3 105.13008 -2.34221
30 Bend 1 2 4 114.83831 -0.34069
31 Bend 1 2 8 114.83840 -0.33378
32 Bend 2 4 5 115.37760 -0.00195
33 Bend 2 4 6 102.05112 -0.83064
34 Bend 2 4 12 98.54631 -1.02426
35 Bend 2 8 7 102.05214 -0.83150
36 Bend 2 8 9 115.37749 -0.02096
37 Bend 2 8 10 98.54431 -1.02898
38 Bend 3 2 4 113.52372 0.50398
39 Bend 3 2 8 113.52459 0.51576
40 Bend 4 2 8 95.25253 2.57549
41 Bend 4 6 7 103.38714 0.39536
42 Bend 4 6 17 112.11269 -1.43700
43 Bend 4 6 18 110.11724 -0.87869
44 Bend 4 12 10 102.97929 0.29165
45 Bend 4 12 13 107.95057 -0.56013
46 Bend 4 12 14 118.62658 -0.55263
47 Bend 5 4 6 114.22239 0.94139
48 Bend 5 4 12 113.76932 0.90332
49 Bend 6 4 12 111.30276 -0.41897
50 Bend 6 7 8 103.38770 0.39434
51 Bend 6 7 19 113.28779 0.59724
52 Bend 6 7 20 110.85512 0.81824
53 Bend 7 6 17 113.28690 0.66125
54 Bend 7 6 18 110.85595 0.75287
55 Bend 7 8 9 114.22232 0.92228
56 Bend 7 8 10 111.30195 -0.34783
57 Bend 8 7 19 112.11061 -1.48691
58 Bend 8 7 20 110.11908 -0.81871
59 Bend 8 10 11 107.94726 -0.52939
60 Bend 8 10 12 102.97992 0.27719
61 Bend 8 10 16 118.62800 -0.56301
62 Bend 9 8 10 113.77094 0.88187
63 Bend 10 12 13 110.81426 0.80637
64 Bend 10 12 14 106.27429 -0.48658
65 Bend 10 16 15 106.30449 -0.07883
66 Bend 10 16 25 108.85479 -0.07907
67 Bend 10 16 26 112.85381 -0.43251
68 Bend 11 10 12 110.81329 0.82739
69 Bend 11 10 16 109.91171 0.60335
70 Bend 12 10 16 106.27492 -0.51616
71 Bend 12 14 15 106.30558 -0.08351
72 Bend 12 14 21 108.85578 -0.05607
73 Bend 12 14 22 112.85334 -0.42871
74 Bend 13 12 14 109.91022 0.60029
75 Bend 14 15 16 104.78016 -0.71050
76 Bend 14 15 23 112.24885 0.75373
77 Bend 14 15 24 110.48107 -0.33025
78 Bend 15 14 21 109.45755 0.80840
79 Bend 15 14 22 112.77364 0.21930
80 Bend 15 16 25 109.45587 0.80503
81 Bend 15 16 26 112.77680 0.23917
82 Bend 16 15 23 112.24843 0.75066
83 Bend 16 15 24 110.48294 -0.33146
84 Bend 17 6 18 107.11248 0.48120
85 Bend 19 7 20 107.11217 0.47641
86 Bend 21 14 22 106.54106 -0.40970
87 Bend 23 15 24 106.66871 -0.13749
88 Bend 25 16 26 106.54099 -0.40569
89 Torsion 1 2 4 5 58.13107 -1.23575
90 Torsion 1 2 4 6 -66.31301 -1.81415
91 Torsion 1 2 4 12 179.62425 -0.81651
92 Torsion 1 2 8 7 66.31601 1.78124
93 Torsion 1 2 8 9 -58.12865 1.23877
94 Torsion 1 2 8 10 -179.62243 0.85771
95 Torsion 2 4 6 7 -34.17858 1.33071
96 Torsion 2 4 6 17 -156.54580 1.05288
97 Torsion 2 4 6 18 84.30566 2.01603
98 Torsion 2 4 12 10 36.74433 -1.11763
99 Torsion 2 4 12 13 -80.51283 -1.93720
100 Torsion 2 4 12 14 153.70878 -1.81648
101 Torsion 2 8 7 6 34.17110 -1.26726
102 Torsion 2 8 7 19 156.53862 -1.09552
103 Torsion 2 8 7 20 -84.31334 -2.05601
104 Torsion 2 8 10 11 80.50417 1.86189
105 Torsion 2 8 10 12 -36.75079 1.01269
106 Torsion 2 8 10 16 -153.71725 1.76564
107 Torsion 3 2 4 5 -62.87829 1.82566
108 Torsion 3 2 4 6 172.67764 1.24726
109 Torsion 3 2 4 12 58.61489 2.24490
110 Torsion 3 2 8 7 -172.67387 -1.26441
111 Torsion 3 2 8 9 62.88146 -1.80688
112 Torsion 3 2 8 10 -58.61231 -2.18794
113 Torsion 4 2 8 7 -54.17358 0.80184
114 Torsion 4 2 8 9 -178.61825 0.25938
115 Torsion 4 2 8 10 59.88798 -0.12168
116 Torsion 4 6 7 8 0.00456 -0.03433
117 Torsion 4 6 7 19 -121.57411 1.19132
118 Torsion 4 6 7 20 117.97673 -0.39062
119 Torsion 4 12 10 8 0.00401 0.05988
120 Torsion 4 12 10 11 -115.20472 0.17079
121 Torsion 4 12 10 16 125.41955 -0.69876
122 Torsion 4 12 14 15 -96.16224 2.12622
123 Torsion 4 12 14 21 146.02059 1.25175
124 Torsion 4 12 14 22 27.95975 2.06781
125 Torsion 5 4 2 8 178.62073 -0.25062
126 Torsion 5 4 6 7 -159.38989 1.36296
127 Torsion 5 4 6 17 78.24289 1.08513
128 Torsion 5 4 6 18 -40.90565 2.04828
129 Torsion 5 4 12 10 159.41083 -1.32821
130 Torsion 5 4 12 13 42.15367 -2.14777
131 Torsion 5 4 12 14 -83.62472 -2.02706
132 Torsion 6 4 2 8 54.17666 -0.82901
133 Torsion 6 4 12 10 -69.82715 0.40262
134 Torsion 6 4 12 13 172.91569 -0.41694
135 Torsion 6 4 12 14 47.13730 -0.29623
136 Torsion 6 7 8 9 159.38296 -1.33475
137 Torsion 6 7 8 10 -70.08848 0.39604
138 Torsion 7 6 4 12 70.08303 -0.35186
139 Torsion 7 8 10 11 -172.92434 0.36034
140 Torsion 7 8 10 12 69.82071 -0.48885
141 Torsion 7 8 10 16 -47.14576 0.26410
142 Torsion 8 2 4 12 -59.88609 0.16862
143 Torsion 8 7 6 17 121.58492 -1.16407
144 Torsion 8 7 6 18 -117.96553 0.42103
145 Torsion 8 10 12 13 115.21665 -0.08769
146 Torsion 8 10 12 14 -125.40926 0.78392
147 Torsion 8 10 16 15 96.15417 -2.21644
148 Torsion 8 10 16 25 -146.03173 -1.35504
149 Torsion 8 10 16 26 -27.97135 -2.18410
150 Torsion 9 8 7 19 -78.24952 -1.16300
151 Torsion 9 8 7 20 40.89852 -2.12349
152 Torsion 9 8 10 11 -42.16172 2.10805
153 Torsion 9 8 10 12 -159.41667 1.25886
154 Torsion 9 8 10 16 83.61687 2.01181
155 Torsion 10 8 7 19 52.27904 0.56779
156 Torsion 10 8 7 20 171.42708 -0.39270
157 Torsion 10 12 14 15 19.04544 1.80944
158 Torsion 10 12 14 21 -98.77173 0.93497
159 Torsion 10 12 14 22 143.16744 1.75103
160 Torsion 10 16 15 14 30.89295 2.98150
161 Torsion 10 16 15 23 152.96714 3.86930
162 Torsion 10 16 15 24 -88.10976 3.96454
163 Torsion 11 10 12 13 0.00792 0.02322
164 Torsion 11 10 12 14 119.38201 0.89484
165 Torsion 11 10 16 15 -139.01874 -2.86771
166 Torsion 11 10 16 25 -21.20464 -2.00631
167 Torsion 11 10 16 26 96.85574 -2.83537
168 Torsion 12 4 6 17 -52.28419 -0.62969
169 Torsion 12 4 6 18 -171.43273 0.33346
170 Torsion 12 10 16 15 -19.05562 -1.85209
171 Torsion 12 10 16 25 98.75849 -0.99069
172 Torsion 12 10 16 26 -143.18114 -1.81975
173 Torsion 12 14 15 16 -30.88904 -2.96345
174 Torsion 12 14 15 23 -152.96296 -3.84925
175 Torsion 12 14 15 24 88.11493 -3.94727
176 Torsion 13 12 10 16 -119.36781 -0.84633
177 Torsion 13 12 14 15 139.00855 2.81519
178 Torsion 13 12 14 21 21.19137 1.94072
179 Torsion 13 12 14 22 -96.86946 2.75678
180 Torsion 14 12 10 16 0.00628 0.02528
181 Torsion 14 15 16 25 -86.52201 2.70786
182 Torsion 14 15 16 26 155.06623 2.53456
183 Torsion 16 15 14 21 86.52855 -2.66365
184 Torsion 16 15 14 22 -155.06047 -2.50521
185 Torsion 17 6 7 19 0.00625 0.06159
186 Torsion 17 6 7 20 -120.44292 -1.52035
187 Torsion 18 6 7 19 120.45580 1.64668
188 Torsion 18 6 7 20 0.00663 0.06474
189 Torsion 21 14 15 23 -35.54537 -3.54946
190 Torsion 21 14 15 24 -154.46748 -3.64747
191 Torsion 22 14 15 23 82.86562 -3.39101
192 Torsion 22 14 15 24 -36.05650 -3.48903
193 Torsion 23 15 16 25 35.55218 3.59566
194 Torsion 23 15 16 26 -82.85958 3.42236
195 Torsion 24 15 16 25 154.47528 3.69091
196 Torsion 24 15 16 26 36.06352 3.51761
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.40058 | 1.79951
3 H | 2 C | 2.05603 | 1.08800
4 C | 2 C | 2.89009 | 1.52937
5 H | 4 C | 2.05824 | 1.08917
6 C | 4 C | 2.89608 | 1.53254
7 C | 6 C | 2.92909 | 1.55001
8 C | 2 C | 2.89008 | 1.52937
8 C | 7 C | 2.89610 | 1.53255
9 H | 8 C | 2.05823 | 1.08917
10 C | 8 C | 2.91406 | 1.54205
11 H | 10 C | 2.06322 | 1.09181
12 C | 4 C | 2.91405 | 1.54205
12 C | 10 C | 2.96116 | 1.56698
13 H | 12 C | 2.06322 | 1.09181
14 C | 12 C | 2.89877 | 1.53396
15 C | 14 C | 2.89444 | 1.53167
16 C | 10 C | 2.89874 | 1.53395
16 C | 15 C | 2.89444 | 1.53167
17 H | 6 C | 2.05895 | 1.08955
18 H | 6 C | 2.05949 | 1.08984
19 H | 7 C | 2.05894 | 1.08955
20 H | 7 C | 2.05950 | 1.08984
21 H | 14 C | 2.06529 | 1.09290
22 H | 14 C | 2.06353 | 1.09197
23 H | 15 C | 2.06241 | 1.09138
24 H | 15 C | 2.06165 | 1.09098
25 H | 16 C | 2.06529 | 1.09291
26 H | 16 C | 2.06353 | 1.09197
------------------------------------------------------------------------------
number of included internuclear distances: 28
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 H | 105.13
1 Cl | 2 C | 4 C | 114.84
1 Cl | 2 C | 8 C | 114.84
3 H | 2 C | 4 C | 113.52
3 H | 2 C | 8 C | 113.52
4 C | 2 C | 8 C | 95.25
2 C | 4 C | 5 H | 115.38
2 C | 4 C | 6 C | 102.05
2 C | 4 C | 12 C | 98.55
5 H | 4 C | 6 C | 114.22
5 H | 4 C | 12 C | 113.77
6 C | 4 C | 12 C | 111.30
4 C | 6 C | 7 C | 103.39
4 C | 6 C | 17 H | 112.11
4 C | 6 C | 18 H | 110.12
7 C | 6 C | 17 H | 113.29
7 C | 6 C | 18 H | 110.86
17 H | 6 C | 18 H | 107.11
6 C | 7 C | 8 C | 103.39
6 C | 7 C | 19 H | 113.29
6 C | 7 C | 20 H | 110.86
8 C | 7 C | 19 H | 112.11
8 C | 7 C | 20 H | 110.12
19 H | 7 C | 20 H | 107.11
2 C | 8 C | 7 C | 102.05
2 C | 8 C | 9 H | 115.38
2 C | 8 C | 10 C | 98.54
7 C | 8 C | 9 H | 114.22
7 C | 8 C | 10 C | 111.30
9 H | 8 C | 10 C | 113.77
8 C | 10 C | 11 H | 107.95
8 C | 10 C | 12 C | 102.98
8 C | 10 C | 16 C | 118.63
11 H | 10 C | 12 C | 110.81
11 H | 10 C | 16 C | 109.91
12 C | 10 C | 16 C | 106.27
4 C | 12 C | 10 C | 102.98
4 C | 12 C | 13 H | 107.95
4 C | 12 C | 14 C | 118.63
10 C | 12 C | 13 H | 110.81
10 C | 12 C | 14 C | 106.27
13 H | 12 C | 14 C | 109.91
12 C | 14 C | 15 C | 106.31
12 C | 14 C | 21 H | 108.86
12 C | 14 C | 22 H | 112.85
15 C | 14 C | 21 H | 109.46
15 C | 14 C | 22 H | 112.77
21 H | 14 C | 22 H | 106.54
14 C | 15 C | 16 C | 104.78
14 C | 15 C | 23 H | 112.25
14 C | 15 C | 24 H | 110.48
16 C | 15 C | 23 H | 112.25
16 C | 15 C | 24 H | 110.48
23 H | 15 C | 24 H | 106.67
10 C | 16 C | 15 C | 106.30
10 C | 16 C | 25 H | 108.85
10 C | 16 C | 26 H | 112.85
15 C | 16 C | 25 H | 109.46
15 C | 16 C | 26 H | 112.78
25 H | 16 C | 26 H | 106.54
------------------------------------------------------------------------------
number of included internuclear angles: 60
==============================================================================
Task times cpu: 20540.6s wall: 20553.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 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: closed shell.
No. of atoms : 26
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 477
number of shells: 215
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 16.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1253
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25989E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 1.60D-06 4.04D-06 4.97D-06 8.26D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 20555.1
Time prior to 1st pass: 20555.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246454
Stack Space remaining (MW): 62.26 62255780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -849.8137279780 -1.62D+03 2.11D-07 3.65D-09 20721.7
d= 0,ls=0.0,diis 2 -849.8137279779 1.12D-10 1.07D-07 4.45D-09 20888.3
Total DFT energy = -849.813727977920
One electron energy = -2686.760691997905
Coulomb energy = 1156.539270236957
Exchange-Corr. energy = -87.709195074125
Nuclear repulsion energy = 768.116888857153
Numeric. integr. density = 91.999909840510
Total iterative time = 333.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017089D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411802 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028076D+01
MO Center= -1.0D+00, 6.8D-01, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565266 2 C s 39 0.454928 2 C s
51 -0.051649 2 C s 47 0.048974 2 C s
43 0.029127 2 C s
Vector 3 Occ=2.000000D+00 E=-1.023320D+01
MO Center= -3.5D-01, 2.0D-01, -1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -0.407808 8 C s 77 0.390943 4 C s
175 -0.328043 8 C s 78 0.314474 4 C s
222 -0.046385 10 C s 261 0.045266 12 C s
154 -0.040073 7 C s 125 0.039719 6 C s
183 0.037109 8 C s 86 -0.036863 4 C s
Vector 4 Occ=2.000000D+00 E=-1.023319D+01
MO Center= -3.5D-01, 1.3D-01, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.407781 4 C s 174 0.390914 8 C s
78 0.328085 4 C s 175 0.314517 8 C s
82 0.034043 4 C s 179 0.032524 8 C s
51 -0.031019 2 C s 261 0.027724 12 C s
222 0.025792 10 C s
Vector 5 Occ=2.000000D+00 E=-1.022988D+01
MO Center= 1.1D+00, 3.9D-01, -4.0D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.398947 10 C s 252 0.399904 12 C s
214 0.320948 10 C s 253 0.321718 12 C s
218 0.026490 10 C s 257 0.026560 12 C s
Vector 6 Occ=2.000000D+00 E=-1.022967D+01
MO Center= 1.1D+00, 3.9D-01, -3.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.399939 10 C s 252 -0.398983 12 C s
214 0.321772 10 C s 253 -0.321003 12 C s
86 -0.053578 4 C s 183 0.053590 8 C s
218 0.027418 10 C s 257 -0.027355 12 C s
Vector 7 Occ=2.000000D+00 E=-1.022008D+01
MO Center= 2.2D+00, -1.5D-01, 5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.421394 16 C s 291 0.370039 14 C s
350 0.339266 16 C s 292 0.297935 14 C s
320 0.069743 15 C s 321 0.056177 15 C s
358 0.039651 16 C s 300 0.034236 14 C s
Vector 8 Occ=2.000000D+00 E=-1.022007D+01
MO Center= 2.2D+00, -3.7D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.424268 14 C s 349 -0.373314 16 C s
292 0.341467 14 C s 350 -0.300443 16 C s
300 0.044412 14 C s 358 -0.039651 16 C s
Vector 9 Occ=2.000000D+00 E=-1.021865D+01
MO Center= 2.4D+00, -8.4D-01, 1.1D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560844 15 C s 321 0.451452 15 C s
329 0.057537 15 C s 291 -0.049489 14 C s
349 -0.049445 16 C s 292 -0.039828 14 C s
350 -0.039794 16 C s 51 -0.029278 2 C s
Vector 10 Occ=2.000000D+00 E=-1.021763D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399552 6 C s 145 0.399709 7 C s
117 0.321532 6 C s 146 0.321659 7 C s
125 0.046509 6 C s 154 0.046520 7 C s
86 -0.026877 4 C s 183 -0.026869 8 C s
Vector 11 Occ=2.000000D+00 E=-1.021741D+01
MO Center= -7.3D-01, -7.9D-01, 8.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.399743 6 C s 145 -0.399586 7 C s
117 0.321674 6 C s 146 -0.321547 7 C s
Vector 12 Occ=2.000000D+00 E=-9.518518D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609602 1 Cl s 3 0.503267 1 Cl s
2 -0.328078 1 Cl s 1 -0.121795 1 Cl s
6 0.028701 1 Cl s 51 -0.025312 2 C s
Vector 13 Occ=2.000000D+00 E=-7.254878D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.230385 1 Cl px 10 0.330362 1 Cl px
13 0.054225 1 Cl px 8 0.032707 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.245909D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925610 1 Cl py 9 0.811566 1 Cl pz
11 0.248464 1 Cl py 12 0.217851 1 Cl pz
14 0.039945 1 Cl py 15 0.035024 1 Cl pz
7 -0.034643 1 Cl px
Vector 15 Occ=2.000000D+00 E=-7.245836D+00
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926133 1 Cl pz 8 -0.811645 1 Cl py
12 0.248603 1 Cl pz 11 -0.217871 1 Cl py
15 0.039967 1 Cl pz 14 -0.035026 1 Cl py
Vector 16 Occ=2.000000D+00 E=-9.333751D-01
MO Center= -3.0D-01, 1.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.233984 2 C s 5 0.196534 1 Cl s
82 0.182424 4 C s 179 0.182422 8 C s
218 0.147046 10 C s 257 0.147043 12 C s
121 0.113977 6 C s 150 0.113976 7 C s
4 -0.109945 1 Cl s 22 0.083584 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.624515D-01
MO Center= -1.2D-01, 2.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.429125 1 Cl s 4 -0.238982 1 Cl s
43 0.161306 2 C s 325 -0.160099 15 C s
6 0.157656 1 Cl s 296 -0.155963 14 C s
354 -0.155966 16 C s 22 0.141429 1 Cl s
218 -0.132941 10 C s 257 -0.132939 12 C s
Vector 18 Occ=2.000000D+00 E=-8.208148D-01
MO Center= -3.5D-01, -3.0D-02, 1.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436697 1 Cl s 4 -0.241152 1 Cl s
325 0.169226 15 C s 6 0.159217 1 Cl s
296 0.148022 14 C s 354 0.148035 16 C s
121 -0.142308 6 C s 150 -0.142304 7 C s
3 -0.131395 1 Cl s 22 0.115297 1 Cl s
Vector 19 Occ=2.000000D+00 E=-7.739721D-01
MO Center= 5.7D-01, 2.8D-02, -8.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.200787 4 C s 179 -0.200803 8 C s
218 -0.173370 10 C s 257 0.173348 12 C s
296 0.162631 14 C s 354 -0.162604 16 C s
121 0.113745 6 C s 150 -0.113703 7 C s
86 0.101167 4 C s 183 -0.101170 8 C s
Vector 20 Occ=2.000000D+00 E=-7.621800D-01
MO Center= 1.7D-01, -3.4D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.230994 6 C s 150 0.231022 7 C s
325 0.165210 15 C s 218 -0.152293 10 C s
257 -0.152330 12 C s 43 -0.111556 2 C s
117 -0.085677 6 C s 146 -0.085687 7 C s
5 0.082995 1 Cl s 296 0.070309 14 C s
Vector 21 Occ=2.000000D+00 E=-7.073431D-01
MO Center= 1.0D+00, -1.9D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.246576 14 C s 354 -0.246581 16 C s
82 -0.150145 4 C s 179 0.150150 8 C s
86 -0.139488 4 C s 183 0.139494 8 C s
121 -0.138518 6 C s 150 0.138506 7 C s
292 -0.089350 14 C s 350 0.089352 16 C s
Vector 22 Occ=2.000000D+00 E=-6.915030D-01
MO Center= 3.3D-01, 4.0D-02, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.270715 2 C s 5 0.255645 1 Cl s
51 0.247573 2 C s 325 -0.230936 15 C s
218 0.165704 10 C s 257 0.165709 12 C s
226 -0.143791 10 C s 265 -0.143795 12 C s
4 -0.140558 1 Cl s 6 0.111730 1 Cl s
Vector 23 Occ=2.000000D+00 E=-6.118765D-01
MO Center= 8.1D-02, -3.3D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.225436 6 C s 150 -0.225430 7 C s
218 0.158911 10 C s 257 -0.158916 12 C s
296 0.100436 14 C s 354 -0.100392 16 C s
125 0.086280 6 C s 154 -0.086274 7 C s
117 -0.078547 6 C s 146 0.078544 7 C s
Vector 24 Occ=2.000000D+00 E=-5.926034D-01
MO Center= 1.4D+00, -2.3D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.238394 15 C s 296 -0.195335 14 C s
354 -0.195357 16 C s 43 -0.174326 2 C s
5 0.142344 1 Cl s 51 0.110830 2 C s
449 0.097118 24 H s 6 0.087090 1 Cl s
16 -0.086250 1 Cl px 4 -0.080854 1 Cl s
Vector 25 Occ=2.000000D+00 E=-5.749001D-01
MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216795 2 C s 82 -0.188702 4 C s
179 -0.188713 8 C s 5 -0.114273 1 Cl s
68 0.102245 3 H s 86 -0.098925 4 C s
183 -0.098933 8 C s 333 -0.098650 15 C s
124 0.085914 6 C pz 67 0.083810 3 H s
Vector 26 Occ=2.000000D+00 E=-5.375993D-01
MO Center= 2.8D-02, 8.0D-02, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.121462 8 C py 107 -0.115901 5 H s
204 -0.115885 9 H s 85 0.113029 4 C pz
220 -0.100033 10 C py 260 0.100413 12 C pz
153 -0.092479 7 C pz 123 0.091700 6 C py
46 0.086348 2 C pz 68 -0.086456 3 H s
Vector 27 Occ=2.000000D+00 E=-5.334625D-01
MO Center= 5.0D-01, 4.4D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.182748 10 C s 257 -0.182764 12 C s
86 0.142867 4 C s 183 -0.142849 8 C s
222 0.138634 10 C s 261 -0.138668 12 C s
82 0.113973 4 C s 179 -0.113989 8 C s
121 -0.105849 6 C s 150 0.105836 7 C s
Vector 28 Occ=2.000000D+00 E=-5.172870D-01
MO Center= 7.1D-01, -2.2D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.137434 2 C s 326 -0.099672 15 C px
68 0.094820 3 H s 122 0.093298 6 C px
151 0.093060 7 C px 226 -0.084072 10 C s
265 -0.084093 12 C s 439 -0.082456 23 H s
333 0.079767 15 C s 355 -0.076786 16 C px
Vector 29 Occ=2.000000D+00 E=-4.927279D-01
MO Center= 9.2D-01, -6.8D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.130421 1 Cl px 22 0.120156 1 Cl s
52 0.116927 2 C px 129 0.113345 6 C s
158 0.113297 7 C s 298 0.103601 14 C py
6 -0.098760 1 Cl s 357 -0.097491 16 C pz
44 -0.091715 2 C px 5 -0.086588 1 Cl s
Vector 30 Occ=2.000000D+00 E=-4.567823D-01
MO Center= 1.0D+00, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.134744 24 H s 51 -0.130952 2 C s
16 0.128643 1 Cl px 326 -0.104412 15 C px
22 0.099824 1 Cl s 328 0.098733 15 C pz
355 -0.092629 16 C px 448 0.091655 24 H s
327 -0.090451 15 C py 297 -0.088227 14 C px
Vector 31 Occ=2.000000D+00 E=-4.476679D-01
MO Center= 1.0D+00, -6.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.117003 10 C s 261 -0.116997 12 C s
419 0.109848 21 H s 459 -0.109824 25 H s
355 -0.099213 16 C px 86 0.098694 4 C s
183 -0.098698 8 C s 297 0.099048 14 C px
180 0.093176 8 C px 83 -0.092628 4 C px
Vector 32 Occ=2.000000D+00 E=-4.345277D-01
MO Center= -6.1D-01, -2.6D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.211884 1 Cl px 51 -0.153658 2 C s
151 0.147476 7 C px 122 0.146453 6 C px
44 -0.137734 2 C px 7 -0.135386 1 Cl px
22 0.135380 1 Cl s 6 -0.111400 1 Cl s
155 0.109267 7 C px 389 -0.108771 18 H s
Vector 33 Occ=2.000000D+00 E=-3.949660D-01
MO Center= 5.6D-01, -2.2D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.183496 1 Cl px 326 0.164222 15 C px
52 0.145154 2 C px 439 0.141775 23 H s
22 0.139756 1 Cl s 330 0.128919 15 C px
7 -0.117284 1 Cl px 322 0.112703 15 C px
44 -0.108333 2 C px 438 0.102684 23 H s
Vector 34 Occ=2.000000D+00 E=-3.880210D-01
MO Center= 5.1D-01, -9.4D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.132551 10 C s 261 -0.132636 12 C s
182 0.123811 8 C pz 125 -0.121682 6 C s
154 0.121515 7 C s 86 0.120701 4 C s
183 -0.120908 8 C s 84 0.116022 4 C py
357 -0.106415 16 C pz 298 -0.097764 14 C py
Vector 35 Occ=2.000000D+00 E=-3.872059D-01
MO Center= -7.4D-01, -4.7D-02, 2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.174932 7 C pz 123 0.173670 6 C py
16 -0.151722 1 Cl px 127 0.136153 6 C py
157 -0.135908 7 C pz 50 -0.127902 2 C pz
46 -0.121152 2 C pz 149 -0.115540 7 C pz
49 0.114351 2 C py 119 0.114707 6 C py
Vector 36 Occ=2.000000D+00 E=-3.784875D-01
MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280098 4 C s 183 -0.280131 8 C s
185 0.199696 8 C py 89 0.184989 4 C pz
181 0.159770 8 C py 85 0.146011 4 C pz
222 0.133189 10 C s 261 -0.133202 12 C s
304 -0.133737 14 C s 362 0.133745 16 C s
Vector 37 Occ=2.000000D+00 E=-3.683649D-01
MO Center= 8.2D-01, -2.3D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 -0.156041 16 C px 297 0.154506 14 C px
86 0.123900 4 C s 183 -0.123860 8 C s
222 0.115062 10 C s 261 -0.115140 12 C s
122 0.105124 6 C px 151 -0.105196 7 C px
125 -0.104510 6 C s 154 0.104545 7 C s
Vector 38 Occ=2.000000D+00 E=-3.601824D-01
MO Center= -2.3D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.199319 7 C py 124 0.187451 6 C pz
16 0.131030 1 Cl px 148 -0.128421 7 C py
120 0.120393 6 C pz 156 -0.119013 7 C py
128 0.109639 6 C pz 123 0.098465 6 C py
85 -0.096891 4 C pz 181 0.093277 8 C py
Vector 39 Occ=2.000000D+00 E=-3.535450D-01
MO Center= 1.8D+00, -4.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.186625 16 C py 327 -0.177102 15 C py
299 0.173407 14 C pz 328 -0.155264 15 C pz
360 0.128243 16 C py 352 0.122355 16 C py
86 -0.119300 4 C s 183 0.119298 8 C s
303 0.115795 14 C pz 298 0.114804 14 C py
Vector 40 Occ=2.000000D+00 E=-3.434013D-01
MO Center= 1.4D+00, -1.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.147495 10 C pz 259 -0.141350 12 C py
299 -0.130987 14 C pz 328 0.123130 15 C pz
356 0.115293 16 C py 357 -0.112660 16 C pz
225 0.111340 10 C pz 263 -0.105927 12 C py
327 -0.106173 15 C py 16 -0.096279 1 Cl px
Vector 41 Occ=2.000000D+00 E=-3.401921D-01
MO Center= -3.9D-01, -2.6D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.174622 1 Cl py 18 0.153017 1 Cl pz
86 0.135320 4 C s 183 -0.135358 8 C s
379 -0.135862 17 H s 399 0.135809 19 H s
20 0.107417 1 Cl py 122 -0.107145 6 C px
151 0.106964 7 C px 8 -0.106204 1 Cl py
Vector 42 Occ=2.000000D+00 E=-3.289597D-01
MO Center= 1.3D+00, -2.0D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -0.154602 24 H s 51 0.152686 2 C s
419 -0.130710 21 H s 459 -0.130686 25 H s
326 0.122930 15 C px 16 -0.109952 1 Cl px
297 -0.110064 14 C px 355 -0.108196 16 C px
439 0.107412 23 H s 18 0.102243 1 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.197136D-01
MO Center= 6.3D-01, -3.1D-02, 6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.141118 10 C py 260 -0.128717 12 C pz
259 -0.127785 12 C py 224 0.112670 10 C py
107 -0.111009 5 H s 204 -0.111009 9 H s
221 0.107031 10 C pz 180 0.105081 8 C px
264 -0.104237 12 C pz 83 0.101701 4 C px
Vector 44 Occ=2.000000D+00 E=-3.055121D-01
MO Center= 3.7D-02, 6.2D-02, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.137325 11 H s 282 -0.137327 13 H s
17 0.115489 1 Cl py 182 0.108550 8 C pz
18 0.101689 1 Cl pz 84 0.101883 4 C py
389 0.099776 18 H s 409 -0.099816 20 H s
122 -0.093677 6 C px 151 0.093472 7 C px
Vector 45 Occ=2.000000D+00 E=-3.011662D-01
MO Center= -2.2D+00, 5.5D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.381391 1 Cl pz 17 -0.333932 1 Cl py
22 0.311841 1 Cl s 47 0.277332 2 C s
52 0.272709 2 C px 21 0.265472 1 Cl pz
9 -0.232514 1 Cl pz 20 -0.232520 1 Cl py
8 0.203502 1 Cl py 15 0.173626 1 Cl pz
Vector 46 Occ=2.000000D+00 E=-2.900662D-01
MO Center= -1.5D+00, 3.9D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.325664 1 Cl py 18 0.285594 1 Cl pz
20 0.227332 1 Cl py 21 0.199360 1 Cl pz
8 -0.195750 1 Cl py 9 -0.171665 1 Cl pz
14 0.145765 1 Cl py 83 -0.132992 4 C px
180 0.129899 8 C px 15 0.127830 1 Cl pz
Vector 47 Occ=0.000000D+00 E=-7.264069D-03
MO Center= 1.8D+00, 6.7D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.787303 15 C s 129 1.721108 6 C s
158 1.721353 7 C s 245 -1.163601 11 H s
284 -1.163715 13 H s 304 1.003738 14 C s
362 1.003867 16 C s 70 -0.912897 3 H s
109 -0.827164 5 H s 206 -0.827110 9 H s
Vector 48 Occ=0.000000D+00 E= 9.763301D-03
MO Center= 1.1D+00, -9.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.217056 6 C s 158 3.217026 7 C s
333 2.983774 15 C s 226 -2.342154 10 C s
265 -2.341889 12 C s 70 1.508772 3 H s
441 -1.404039 23 H s 51 -1.325751 2 C s
381 -1.266324 17 H s 401 -1.266148 19 H s
Vector 49 Occ=0.000000D+00 E= 1.349575D-02
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.273794 23 H s 109 -1.474889 5 H s
206 -1.474492 9 H s 391 -1.480093 18 H s
411 -1.479991 20 H s 334 -1.461286 15 C px
70 -1.355015 3 H s 421 1.282928 21 H s
461 1.282836 25 H s 22 1.218984 1 Cl s
Vector 50 Occ=0.000000D+00 E= 1.481722D-02
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.511481 14 C s 362 -2.511271 16 C s
189 -2.364863 8 C py 109 -2.300609 5 H s
206 2.300935 9 H s 93 -2.228390 4 C pz
431 -1.933560 22 H s 471 1.933599 26 H s
227 -1.702637 10 C px 266 1.638255 12 C px
Vector 51 Occ=0.000000D+00 E= 2.566236D-02
MO Center= -1.7D+00, -5.1D-02, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.358655 1 Cl s 51 -3.729058 2 C s
52 2.792956 2 C px 333 -2.284517 15 C s
391 -1.762801 18 H s 411 -1.762641 20 H s
23 1.606314 1 Cl px 90 -1.453972 4 C s
187 -1.453784 8 C s 421 -1.192686 21 H s
Vector 52 Occ=0.000000D+00 E= 3.226878D-02
MO Center= 4.3D-01, 2.0D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.725432 3 H s 109 -2.246773 5 H s
206 -2.244030 9 H s 54 2.208411 2 C pz
451 2.047240 24 H s 189 2.004524 8 C py
53 -1.981581 2 C py 93 -1.934391 4 C pz
51 1.832755 2 C s 22 -1.819443 1 Cl s
Vector 53 Occ=0.000000D+00 E= 3.300793D-02
MO Center= 7.2D-01, 9.7D-02, -8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.221140 11 H s 284 -3.221293 13 H s
268 -2.568745 12 C pz 228 -2.431436 10 C py
391 1.944248 18 H s 411 -1.944738 20 H s
109 -1.909452 5 H s 206 1.912610 9 H s
92 -1.873259 4 C py 431 1.765427 22 H s
Vector 54 Occ=0.000000D+00 E= 3.776054D-02
MO Center= 9.3D-01, -2.8D-02, 7.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.911476 1 Cl s 52 5.312372 2 C px
441 -4.255278 23 H s 334 3.987669 15 C px
333 -3.038651 15 C s 70 -2.847858 3 H s
268 2.590036 12 C pz 245 2.573747 11 H s
284 2.574058 13 H s 109 -2.518585 5 H s
Vector 55 Occ=0.000000D+00 E= 3.877524D-02
MO Center= 7.9D-01, -6.6D-02, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.309285 5 H s 206 -3.309292 9 H s
421 -2.844492 21 H s 461 2.843676 25 H s
189 2.673670 8 C py 304 2.674909 14 C s
362 -2.674277 16 C s 391 2.571273 18 H s
411 -2.571665 20 H s 93 2.547811 4 C pz
Vector 56 Occ=0.000000D+00 E= 4.236832D-02
MO Center= -7.5D-01, -2.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.316354 1 Cl s 52 3.652009 2 C px
441 2.004834 23 H s 391 1.861549 18 H s
411 1.860696 20 H s 23 1.503558 1 Cl px
431 -1.447625 22 H s 471 -1.448047 26 H s
245 -1.193482 11 H s 284 -1.194016 13 H s
Vector 57 Occ=0.000000D+00 E= 6.438749D-02
MO Center= 1.8D+00, 3.4D-01, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -4.522065 23 H s 70 4.380253 3 H s
421 4.336044 21 H s 461 4.338365 25 H s
245 -4.199616 11 H s 284 -4.197759 13 H s
334 3.464935 15 C px 51 -3.436861 2 C s
305 -2.894198 14 C px 363 -2.883615 16 C px
Vector 58 Occ=0.000000D+00 E= 6.661128D-02
MO Center= 1.7D-01, -4.7D-01, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.488876 18 H s 411 -5.488502 20 H s
159 -3.609106 7 C px 130 3.569903 6 C px
431 -3.531557 22 H s 471 3.531901 26 H s
421 3.280662 21 H s 461 -3.279059 25 H s
109 -3.168720 5 H s 206 3.166168 9 H s
Vector 59 Occ=0.000000D+00 E= 6.990410D-02
MO Center= 3.6D-01, -3.7D-01, 4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 6.542687 24 H s 333 -4.728787 15 C s
70 -4.450320 3 H s 52 4.361404 2 C px
431 -4.273730 22 H s 471 -4.272995 26 H s
109 3.943952 5 H s 206 3.946762 9 H s
22 3.845695 1 Cl s 334 3.658551 15 C px
Vector 60 Occ=0.000000D+00 E= 7.147882D-02
MO Center= 8.3D-01, -2.0D-02, 5.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 7.479818 11 H s 284 -7.480588 13 H s
268 -6.831958 12 C pz 228 -6.555881 10 C py
381 -6.100148 17 H s 401 6.100530 19 H s
189 5.246255 8 C py 93 5.161496 4 C pz
109 4.453679 5 H s 206 -4.453216 9 H s
Vector 61 Occ=0.000000D+00 E= 8.151424D-02
MO Center= -1.7D-01, -6.7D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.458026 2 C s 451 -6.376844 24 H s
129 -6.068119 6 C s 158 -6.067752 7 C s
333 5.434000 15 C s 441 4.444821 23 H s
334 -4.111642 15 C px 381 3.896669 17 H s
401 3.894641 19 H s 226 -3.225891 10 C s
Vector 62 Occ=0.000000D+00 E= 9.053014D-02
MO Center= 1.8D+00, -2.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.913782 2 C s 226 -10.785076 10 C s
265 -10.785380 12 C s 333 8.726747 15 C s
451 -3.976230 24 H s 91 3.497675 4 C px
188 3.428327 8 C px 441 3.210278 23 H s
227 2.543217 10 C px 334 -2.533203 15 C px
Vector 63 Occ=0.000000D+00 E= 9.300681D-02
MO Center= 8.0D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 5.006310 17 H s 401 -5.006191 19 H s
431 -3.184705 22 H s 471 3.184690 26 H s
130 -2.989849 6 C px 159 2.951604 7 C px
391 -2.514165 18 H s 411 2.514576 20 H s
188 -2.462149 8 C px 91 2.418085 4 C px
Vector 64 Occ=0.000000D+00 E= 9.483569D-02
MO Center= 8.4D-01, 9.4D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.587423 2 C s 129 -7.475463 6 C s
158 -7.476915 7 C s 70 5.210887 3 H s
54 5.132374 2 C pz 22 -4.864886 1 Cl s
53 -4.592567 2 C py 226 -3.403633 10 C s
265 -3.402950 12 C s 90 3.319777 4 C s
Vector 65 Occ=0.000000D+00 E= 1.040930D-01
MO Center= 3.2D-01, -5.0D-01, 5.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.994556 18 H s 411 -8.994724 20 H s
381 -8.447666 17 H s 401 8.466040 19 H s
159 -8.114235 7 C px 130 8.055073 6 C px
431 7.419707 22 H s 471 -7.409565 26 H s
421 -6.764117 21 H s 461 6.761301 25 H s
Vector 66 Occ=0.000000D+00 E= 1.046261D-01
MO Center= 1.1D-01, -8.3D-01, 9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -15.359175 10 C s 265 -15.361207 12 C s
51 15.008986 2 C s 333 13.798517 15 C s
91 6.031238 4 C px 188 5.901779 8 C px
451 5.558252 24 H s 381 -5.417057 17 H s
401 -5.387325 19 H s 129 5.035295 6 C s
Vector 67 Occ=0.000000D+00 E= 1.088562D-01
MO Center= -9.5D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 11.159256 15 C s 22 -9.499924 1 Cl s
51 8.597898 2 C s 52 -6.535495 2 C px
441 5.458142 23 H s 381 4.903164 17 H s
401 4.905387 19 H s 334 -4.513591 15 C px
129 -4.368353 6 C s 158 -4.365782 7 C s
Vector 68 Occ=0.000000D+00 E= 1.163184D-01
MO Center= 1.3D-01, 7.4D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 6.679089 4 C py 190 6.176226 8 C pz
304 6.090233 14 C s 362 -6.094569 16 C s
228 5.698606 10 C py 268 5.658909 12 C pz
109 5.366426 5 H s 206 -5.360555 9 H s
245 -5.277854 11 H s 284 5.267876 13 H s
Vector 69 Occ=0.000000D+00 E= 1.167589D-01
MO Center= 8.7D-01, 2.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.497197 15 C s 51 -5.095321 2 C s
226 -4.448658 10 C s 265 -4.441470 12 C s
90 -4.355599 4 C s 187 -4.367242 8 C s
245 4.137580 11 H s 284 4.153672 13 H s
266 -3.599516 12 C px 93 -3.577282 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.183419D-01
MO Center= -1.7D-01, -5.0D-01, 5.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.697669 2 C s 226 -7.381978 10 C s
265 -7.380669 12 C s 333 6.030893 15 C s
441 -4.859751 23 H s 391 4.790783 18 H s
411 4.792396 20 H s 22 -4.670161 1 Cl s
109 4.170491 5 H s 206 4.167402 9 H s
Vector 71 Occ=0.000000D+00 E= 1.254945D-01
MO Center= 1.3D+00, -1.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.303944 15 C py 227 -3.836917 10 C px
336 3.773415 15 C pz 266 3.704165 12 C px
307 3.686457 14 C pz 364 3.630974 16 C py
91 3.251825 4 C px 188 -3.153362 8 C px
189 -2.725618 8 C py 268 2.673062 12 C pz
Vector 72 Occ=0.000000D+00 E= 1.257522D-01
MO Center= -2.1D-01, -6.6D-01, 7.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.143376 4 C pz 189 7.075581 8 C py
304 -6.835292 14 C s 362 6.833058 16 C s
267 -6.690111 12 C py 229 -6.089936 10 C pz
90 -4.759712 4 C s 187 4.758789 8 C s
381 4.613554 17 H s 401 -4.615421 19 H s
Vector 73 Occ=0.000000D+00 E= 1.266810D-01
MO Center= 1.8D-01, -8.0D-01, 9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 8.662683 24 H s 22 7.062207 1 Cl s
52 6.900332 2 C px 226 -4.966411 10 C s
265 -4.964445 12 C s 334 4.912789 15 C px
70 4.594264 3 H s 129 4.103676 6 C s
158 4.099181 7 C s 441 -4.069430 23 H s
Vector 74 Occ=0.000000D+00 E= 1.297251D-01
MO Center= 1.1D+00, 4.9D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.672641 2 C s 129 -10.030372 6 C s
158 -10.031383 7 C s 93 6.575475 4 C pz
189 -6.172034 8 C py 268 -5.524379 12 C pz
228 5.365526 10 C py 245 -4.533641 11 H s
284 -4.529479 13 H s 381 -4.057918 17 H s
Vector 75 Occ=0.000000D+00 E= 1.321218D-01
MO Center= -1.3D-01, 3.1D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 7.203429 10 C pz 245 6.961062 11 H s
284 -6.961668 13 H s 267 6.733738 12 C py
268 -4.070914 12 C pz 228 -3.160017 10 C py
381 3.114548 17 H s 401 -3.116772 19 H s
307 -3.064392 14 C pz 364 -2.939077 16 C py
Vector 76 Occ=0.000000D+00 E= 1.389693D-01
MO Center= 3.2D-01, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -4.590264 17 H s 401 -4.587993 19 H s
333 4.370597 15 C s 129 -3.809118 6 C s
158 -3.806546 7 C s 70 3.238553 3 H s
190 3.216402 8 C pz 92 -3.167278 4 C py
161 2.913060 7 C pz 188 -2.853351 8 C px
Vector 77 Occ=0.000000D+00 E= 1.413554D-01
MO Center= 8.4D-01, -3.6D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.635936 6 C s 158 8.632981 7 C s
51 -7.711349 2 C s 22 7.060560 1 Cl s
52 6.408624 2 C px 451 -5.832152 24 H s
333 -5.641803 15 C s 266 5.175341 12 C px
227 5.079915 10 C px 70 -3.899956 3 H s
Vector 78 Occ=0.000000D+00 E= 1.427793D-01
MO Center= -4.6D-01, 2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.304724 8 C py 93 6.142360 4 C pz
109 5.089641 5 H s 206 -5.081527 9 H s
90 -3.809546 4 C s 187 3.791370 8 C s
53 -3.711980 2 C py 188 -3.722346 8 C px
91 3.385165 4 C px 54 -3.264789 2 C pz
Vector 79 Occ=0.000000D+00 E= 1.438407D-01
MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.816462 15 C s 226 -6.328354 10 C s
265 -6.324000 12 C s 334 -5.607792 15 C px
90 -5.163440 4 C s 187 -5.171714 8 C s
451 -5.005031 24 H s 441 4.952277 23 H s
129 4.074670 6 C s 158 4.072297 7 C s
Vector 80 Occ=0.000000D+00 E= 1.492535D-01
MO Center= 9.4D-01, 3.9D-02, -3.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.047400 8 C py 93 7.007603 4 C pz
229 6.298922 10 C pz 267 5.853149 12 C py
109 5.056713 5 H s 206 -5.057734 9 H s
306 4.705352 14 C py 365 4.664605 16 C pz
159 -4.430326 7 C px 130 4.381766 6 C px
Vector 81 Occ=0.000000D+00 E= 1.527165D-01
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.428341 15 C px 51 8.278536 2 C s
441 8.172277 23 H s 70 7.197712 3 H s
22 -6.859672 1 Cl s 54 5.727451 2 C pz
52 -5.589898 2 C px 53 -5.230614 2 C py
268 -4.037391 12 C pz 228 3.969680 10 C py
Vector 82 Occ=0.000000D+00 E= 1.569575D-01
MO Center= -4.9D-01, 1.0D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.544767 1 Cl s 52 9.581487 2 C px
333 -6.457575 15 C s 70 -6.012344 3 H s
268 5.649461 12 C pz 228 -5.405234 10 C py
92 -5.326898 4 C py 129 -5.348896 6 C s
158 -5.346148 7 C s 245 5.171004 11 H s
Vector 83 Occ=0.000000D+00 E= 1.622555D-01
MO Center= 1.3D+00, -4.0D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.977634 14 C s 362 -12.973456 16 C s
90 8.215026 4 C s 187 -8.214949 8 C s
226 -7.201688 10 C s 265 7.206536 12 C s
129 6.889926 6 C s 158 -6.896215 7 C s
267 5.944634 12 C py 229 5.821993 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.633897D-01
MO Center= -1.4D+00, -7.8D-02, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.817427 2 C s 54 7.407211 2 C pz
53 -6.360545 2 C py 70 5.506714 3 H s
226 -5.109784 10 C s 265 -5.106471 12 C s
381 -4.419961 17 H s 401 -4.420783 19 H s
129 -4.330370 6 C s 158 -4.334104 7 C s
Vector 85 Occ=0.000000D+00 E= 1.692971D-01
MO Center= 8.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 12.761252 15 C s 451 -8.857226 24 H s
22 -8.736053 1 Cl s 51 8.640779 2 C s
70 8.464722 3 H s 52 -7.562009 2 C px
431 6.776543 22 H s 471 6.769129 26 H s
54 6.169396 2 C pz 53 -5.689287 2 C py
Vector 86 Occ=0.000000D+00 E= 1.695510D-01
MO Center= 1.1D+00, -5.5D-01, 6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.348054 21 H s 461 -8.344373 25 H s
268 -7.554452 12 C pz 228 -7.314870 10 C py
381 -7.286938 17 H s 401 7.270156 19 H s
245 6.785131 11 H s 284 -6.801015 13 H s
391 6.615722 18 H s 411 -6.606558 20 H s
Vector 87 Occ=0.000000D+00 E= 1.750115D-01
MO Center= -3.6D-01, -5.5D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.150567 6 C s 158 -7.150006 7 C s
304 6.570087 14 C s 362 -6.568876 16 C s
90 6.059593 4 C s 187 -6.063303 8 C s
189 5.852596 8 C py 381 -5.430439 17 H s
401 5.430585 19 H s 391 -5.387425 18 H s
Vector 88 Occ=0.000000D+00 E= 1.794290D-01
MO Center= 4.5D-02, 6.2D-02, -6.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.130076 10 C py 268 10.105805 12 C pz
245 -7.472020 11 H s 284 7.474209 13 H s
93 -5.864567 4 C pz 189 -5.892517 8 C py
307 -5.708148 14 C pz 364 -5.365582 16 C py
391 5.175352 18 H s 411 -5.174780 20 H s
Vector 89 Occ=0.000000D+00 E= 1.818686D-01
MO Center= 1.2D+00, 1.2D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 9.386524 16 C px 305 9.206907 14 C px
334 -8.350291 15 C px 333 -7.360088 15 C s
421 -6.146434 21 H s 461 -6.148546 25 H s
51 5.550780 2 C s 90 5.021588 4 C s
187 5.021951 8 C s 441 4.380854 23 H s
Vector 90 Occ=0.000000D+00 E= 1.852835D-01
MO Center= 8.6D-02, -4.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 11.328994 24 H s 381 -9.278851 17 H s
401 -9.276918 19 H s 129 8.559936 6 C s
158 8.561186 7 C s 51 -7.034939 2 C s
131 -5.372660 6 C py 161 5.235970 7 C pz
22 5.066566 1 Cl s 190 -5.062886 8 C pz
Vector 91 Occ=0.000000D+00 E= 1.897865D-01
MO Center= 1.3D+00, -6.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.980709 2 C s 226 -11.142976 10 C s
265 -11.145477 12 C s 90 10.260428 4 C s
187 10.258934 8 C s 227 8.153238 10 C px
91 7.955527 4 C px 266 7.955975 12 C px
188 7.861373 8 C px 129 -7.064913 6 C s
Vector 92 Occ=0.000000D+00 E= 1.938616D-01
MO Center= 1.9D-01, -9.2D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.873755 14 C s 362 -13.876355 16 C s
92 11.939358 4 C py 190 11.957691 8 C pz
53 9.001854 2 C py 90 8.404431 4 C s
187 -8.402444 8 C s 54 7.891338 2 C pz
381 7.872322 17 H s 401 -7.875943 19 H s
Vector 93 Occ=0.000000D+00 E= 1.990513D-01
MO Center= 9.9D-01, -5.2D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.431375 14 C s 362 -16.435729 16 C s
268 13.251518 12 C pz 228 12.768659 10 C py
90 10.633621 4 C s 187 -10.628700 8 C s
245 -8.217896 11 H s 284 8.216652 13 H s
129 7.974296 6 C s 158 -7.971496 7 C s
Vector 94 Occ=0.000000D+00 E= 2.012247D-01
MO Center= 1.2D+00, -7.3D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 26.764782 15 C s 451 -15.993243 24 H s
51 13.818734 2 C s 334 -12.665353 15 C px
129 -12.486599 6 C s 158 -12.494102 7 C s
226 -8.847003 10 C s 265 -8.840344 12 C s
266 -8.415421 12 C px 441 8.366359 23 H s
Vector 95 Occ=0.000000D+00 E= 2.038038D-01
MO Center= -2.8D-01, -6.9D-01, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.444102 6 C px 159 -18.274206 7 C px
381 -15.721668 17 H s 401 15.763265 19 H s
91 -15.097369 4 C px 188 15.070303 8 C px
267 -14.282036 12 C py 229 -13.669501 10 C pz
391 10.701899 18 H s 411 -10.709624 20 H s
Vector 96 Occ=0.000000D+00 E= 2.097017D-01
MO Center= 2.1D+00, -2.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.461836 10 C px 266 -16.533921 12 C px
304 -16.172500 14 C s 362 16.163406 16 C s
307 -15.077208 14 C pz 335 -14.392139 15 C py
364 -13.997014 16 C py 336 -12.626841 15 C pz
365 9.269028 16 C pz 265 -8.879824 12 C s
Vector 97 Occ=0.000000D+00 E= 2.108556D-01
MO Center= 5.1D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 34.486294 15 C s 52 -28.324392 2 C px
226 -27.788574 10 C s 265 -27.780922 12 C s
22 -23.612025 1 Cl s 129 18.791817 6 C s
158 18.793784 7 C s 51 14.447161 2 C s
91 14.340568 4 C px 188 14.138644 8 C px
Vector 98 Occ=0.000000D+00 E= 2.124954D-01
MO Center= 3.9D-01, -7.2D-02, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.565149 2 C s 226 -23.584222 10 C s
265 -23.568906 12 C s 129 -19.456970 6 C s
158 -19.470965 7 C s 90 14.031043 4 C s
187 14.016280 8 C s 333 10.471788 15 C s
266 9.774089 12 C px 451 9.562512 24 H s
Vector 99 Occ=0.000000D+00 E= 2.179682D-01
MO Center= -5.6D-01, -6.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.935573 7 C py 132 21.354198 6 C pz
190 -16.359842 8 C pz 92 -15.154915 4 C py
266 -13.183481 12 C px 227 12.943685 10 C px
90 12.719656 4 C s 187 -12.727273 8 C s
93 11.914028 4 C pz 229 11.540773 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.267904D-01
MO Center= 7.2D-01, -1.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 28.315649 15 C s 226 -17.161190 10 C s
265 -17.161276 12 C s 90 -10.104332 4 C s
187 -10.105129 8 C s 93 -7.273645 4 C pz
189 7.292861 8 C py 129 7.140665 6 C s
158 7.141734 7 C s 307 -6.599857 14 C pz
Vector 101 Occ=0.000000D+00 E= 2.341046D-01
MO Center= 2.6D-02, 2.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 13.808007 10 C s 265 13.812915 12 C s
129 -9.744508 6 C s 158 -9.751533 7 C s
333 -6.815197 15 C s 52 -6.452615 2 C px
90 5.866108 4 C s 187 5.856711 8 C s
190 5.830557 8 C pz 363 5.710787 16 C px
Vector 102 Occ=0.000000D+00 E= 2.394404D-01
MO Center= -4.5D-02, 4.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 18.616288 8 C pz 229 -17.278826 10 C pz
92 16.770484 4 C py 267 -16.700137 12 C py
53 13.832307 2 C py 93 -12.418011 4 C pz
54 12.134502 2 C pz 160 -10.609943 7 C py
91 -10.058108 4 C px 188 9.803171 8 C px
Vector 103 Occ=0.000000D+00 E= 2.436353D-01
MO Center= 5.6D-01, 4.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 31.747544 12 C py 304 30.207382 14 C s
362 -30.206805 16 C s 229 29.811451 10 C pz
90 24.775275 4 C s 187 -24.803123 8 C s
129 19.772844 6 C s 158 -19.642231 7 C s
228 19.155146 10 C py 268 14.807807 12 C pz
Vector 104 Occ=0.000000D+00 E= 2.459627D-01
MO Center= 2.9D-01, -2.2D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 25.431668 6 C s 158 25.540381 7 C s
226 -24.582610 10 C s 265 -24.658596 12 C s
333 10.759233 15 C s 93 -10.615827 4 C pz
189 10.311170 8 C py 91 9.205269 4 C px
188 9.032580 8 C px 227 8.747549 10 C px
Vector 105 Occ=0.000000D+00 E= 2.544515D-01
MO Center= 1.0D+00, 2.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 16.286207 2 C px 22 15.610564 1 Cl s
129 14.124589 6 C s 158 14.121113 7 C s
226 -10.883228 10 C s 265 -10.882539 12 C s
266 9.933533 12 C px 227 9.843226 10 C px
334 8.151118 15 C px 451 7.405173 24 H s
Vector 106 Occ=0.000000D+00 E= 2.713555D-01
MO Center= 1.9D-01, 6.2D-02, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 19.372575 2 C px 129 18.265813 6 C s
158 18.268169 7 C s 22 17.461984 1 Cl s
226 -17.175026 10 C s 265 -17.177249 12 C s
333 13.337211 15 C s 90 -11.851223 4 C s
187 -11.847446 8 C s 51 -9.776294 2 C s
Vector 107 Occ=0.000000D+00 E= 2.744858D-01
MO Center= -1.1D-01, -2.1D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.893967 7 C py 132 10.234894 6 C pz
190 -8.527098 8 C pz 92 -7.943183 4 C py
307 7.969802 14 C pz 364 7.780514 16 C py
53 -6.493535 2 C py 335 6.302902 15 C py
226 -5.944284 10 C s 265 5.945725 12 C s
Vector 108 Occ=0.000000D+00 E= 2.778034D-01
MO Center= -8.9D-01, 3.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 49.277509 1 Cl s 52 40.218563 2 C px
333 -32.248325 15 C s 266 13.695764 12 C px
227 13.585947 10 C px 23 11.937746 1 Cl px
129 10.981820 6 C s 158 10.974925 7 C s
226 -8.658037 10 C s 229 8.662721 10 C pz
Vector 109 Occ=0.000000D+00 E= 2.859134D-01
MO Center= -3.0D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -10.713815 2 C s 333 10.480795 15 C s
90 -9.977242 4 C s 187 -9.981825 8 C s
22 9.804210 1 Cl s 266 -5.294076 12 C px
227 -5.262194 10 C px 304 4.127808 14 C s
362 4.121483 16 C s 52 3.759296 2 C px
Vector 110 Occ=0.000000D+00 E= 2.985102D-01
MO Center= 2.5D-01, -5.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.765149 2 C s 333 16.709187 15 C s
226 -13.469317 10 C s 265 -13.475579 12 C s
54 7.140859 2 C pz 381 -6.939412 17 H s
401 -6.939544 19 H s 53 -6.278736 2 C py
161 6.042035 7 C pz 129 -5.760288 6 C s
Vector 111 Occ=0.000000D+00 E= 2.993640D-01
MO Center= 8.2D-01, -4.7D-02, 8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.289015 12 C py 229 9.684731 10 C pz
189 -9.275519 8 C py 93 -9.082273 4 C pz
159 7.234905 7 C px 130 -7.072498 6 C px
91 6.090782 4 C px 305 -5.927916 14 C px
363 5.869557 16 C px 188 -5.726138 8 C px
Vector 112 Occ=0.000000D+00 E= 3.032671D-01
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -17.119482 12 C px 227 16.908539 10 C px
365 16.516188 16 C pz 306 15.651902 14 C py
90 12.257295 4 C s 187 -12.258123 8 C s
431 10.445270 22 H s 471 -10.444554 26 H s
129 9.415291 6 C s 158 -9.416315 7 C s
Vector 113 Occ=0.000000D+00 E= 3.114644D-01
MO Center= 1.2D+00, -8.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.396279 2 C s 334 -10.566564 15 C px
329 -8.253609 15 C s 441 8.202211 23 H s
159 -7.408874 7 C px 129 -7.158622 6 C s
130 -7.175284 6 C px 158 -7.176785 7 C s
54 6.321602 2 C pz 131 -5.561135 6 C py
Vector 114 Occ=0.000000D+00 E= 3.152099D-01
MO Center= 1.4D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 6.212891 12 C px 188 -6.123442 8 C px
227 -6.099922 10 C px 91 6.065202 4 C px
125 -5.967286 6 C s 154 5.946291 7 C s
335 5.514643 15 C py 307 5.242906 14 C pz
222 -5.132818 10 C s 261 5.124614 12 C s
Vector 115 Occ=0.000000D+00 E= 3.160357D-01
MO Center= 6.5D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 23.996731 2 C px 22 22.502177 1 Cl s
333 -14.414644 15 C s 51 -12.492359 2 C s
334 11.477062 15 C px 54 -8.776346 2 C pz
53 8.568716 2 C py 226 8.094591 10 C s
265 8.089124 12 C s 91 -7.548507 4 C px
Vector 116 Occ=0.000000D+00 E= 3.255972D-01
MO Center= 6.7D-01, -1.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.628772 8 C py 93 11.728115 4 C pz
267 -10.506959 12 C py 227 10.422087 10 C px
229 -9.971421 10 C pz 266 -9.991913 12 C px
109 6.293600 5 H s 206 -6.301602 9 H s
92 6.206664 4 C py 91 -5.008346 4 C px
Vector 117 Occ=0.000000D+00 E= 3.276200D-01
MO Center= 6.4D-02, 3.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.022429 10 C s 265 18.022573 12 C s
129 -15.869879 6 C s 158 -15.860489 7 C s
52 -15.355557 2 C px 22 -13.029908 1 Cl s
266 -9.369006 12 C px 227 -9.300747 10 C px
86 6.664486 4 C s 183 6.656634 8 C s
Vector 118 Occ=0.000000D+00 E= 3.316279D-01
MO Center= 3.4D-01, -1.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.857743 2 C s 90 14.784263 4 C s
187 14.788673 8 C s 129 -14.114654 6 C s
158 -14.110280 7 C s 226 -13.128864 10 C s
265 -13.131613 12 C s 52 12.647048 2 C px
266 11.501362 12 C px 227 11.290863 10 C px
Vector 119 Occ=0.000000D+00 E= 3.346689D-01
MO Center= 4.1D-01, 2.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.706209 14 C s 362 -13.701946 16 C s
92 8.384899 4 C py 228 8.422640 10 C py
268 7.858300 12 C pz 109 7.644607 5 H s
188 -7.622644 8 C px 206 -7.645707 9 H s
190 7.337867 8 C pz 91 7.075408 4 C px
Vector 120 Occ=0.000000D+00 E= 3.439954D-01
MO Center= 6.2D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.254459 2 C s 129 -25.754869 6 C s
158 -25.754290 7 C s 22 -23.649270 1 Cl s
90 18.143513 4 C s 187 18.141204 8 C s
226 -15.904956 10 C s 265 -15.903498 12 C s
333 15.846638 15 C s 93 15.677170 4 C pz
Vector 121 Occ=0.000000D+00 E= 3.482866D-01
MO Center= 7.8D-01, 6.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 23.755260 12 C pz 228 23.182602 10 C py
93 -15.492980 4 C pz 189 -14.443856 8 C py
245 -12.944694 11 H s 284 12.944749 13 H s
222 10.160071 10 C s 261 -10.160942 12 C s
190 9.444638 8 C pz 92 7.540587 4 C py
Vector 122 Occ=0.000000D+00 E= 3.588900D-01
MO Center= 8.2D-01, 1.3D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.301264 2 C s 226 -27.950372 10 C s
265 -27.776524 12 C s 333 25.343430 15 C s
22 -13.792782 1 Cl s 54 9.075780 2 C pz
53 -8.142349 2 C py 70 5.407827 3 H s
90 5.350466 4 C s 187 5.262842 8 C s
Vector 123 Occ=0.000000D+00 E= 3.591118D-01
MO Center= 7.4D-01, 8.3D-03, 3.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 8.893000 12 C pz 229 -8.422948 10 C pz
228 7.873617 10 C py 267 -7.220993 12 C py
189 -6.919234 8 C py 284 6.719769 13 H s
93 -6.663619 4 C pz 245 -6.665632 11 H s
125 6.178778 6 C s 154 -6.157432 7 C s
Vector 124 Occ=0.000000D+00 E= 3.707909D-01
MO Center= -8.6D-01, -6.5D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.765791 7 C px 130 21.464281 6 C px
391 13.349406 18 H s 411 -13.348152 20 H s
188 12.236134 8 C px 91 -12.121206 4 C px
304 -10.342162 14 C s 362 10.340930 16 C s
381 -10.331550 17 H s 401 10.330490 19 H s
Vector 125 Occ=0.000000D+00 E= 3.802595D-01
MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 27.470119 15 C s 129 -15.799362 6 C s
158 -15.794439 7 C s 334 -14.400031 15 C px
266 -11.990809 12 C px 227 -11.678192 10 C px
451 -11.691208 24 H s 304 9.837112 14 C s
362 9.845855 16 C s 92 -9.300348 4 C py
Vector 126 Occ=0.000000D+00 E= 3.826335D-01
MO Center= 1.3D-01, 5.3D-02, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.627244 4 C pz 130 -10.887616 6 C px
189 10.930223 8 C py 159 10.655855 7 C px
53 -8.342582 2 C py 304 -8.032932 14 C s
362 8.016183 16 C s 228 -7.817415 10 C py
268 -7.625485 12 C pz 54 -7.308387 2 C pz
Vector 127 Occ=0.000000D+00 E= 3.917696D-01
MO Center= 6.6D-01, -6.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.879219 2 C s 129 -20.681494 6 C s
158 -20.670549 7 C s 333 -16.549718 15 C s
90 11.168907 4 C s 187 11.181499 8 C s
266 8.451813 12 C px 227 8.277389 10 C px
304 -8.077749 14 C s 362 -8.046856 16 C s
Vector 128 Occ=0.000000D+00 E= 3.943328D-01
MO Center= 8.3D-01, -5.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.275927 14 C s 362 -32.281768 16 C s
90 20.928478 4 C s 187 -20.913451 8 C s
129 17.781240 6 C s 158 -17.805410 7 C s
226 -16.041560 10 C s 265 16.033939 12 C s
364 9.724468 16 C py 307 9.383945 14 C pz
Vector 129 Occ=0.000000D+00 E= 4.317100D-01
MO Center= -5.8D-01, 4.6D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.044190 10 C s 265 9.045527 12 C s
54 -6.630145 2 C pz 51 -6.467892 2 C s
53 5.736632 2 C py 47 5.319378 2 C s
70 -5.164664 3 H s 329 -4.372761 15 C s
333 -4.030179 15 C s 129 -3.765593 6 C s
Vector 130 Occ=0.000000D+00 E= 4.335300D-01
MO Center= 3.5D-01, -3.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.107896 2 C px 22 13.733019 1 Cl s
333 -10.590890 15 C s 51 -8.973108 2 C s
125 -7.355148 6 C s 154 -7.353227 7 C s
268 6.755005 12 C pz 228 -6.092839 10 C py
334 -5.787847 15 C px 441 5.440010 23 H s
Vector 131 Occ=0.000000D+00 E= 4.397769D-01
MO Center= -8.2D-01, -8.0D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.662381 1 Cl s 52 14.539463 2 C px
333 -8.737897 15 C s 125 7.929698 6 C s
154 7.926974 7 C s 451 7.959388 24 H s
51 -6.900687 2 C s 334 6.188496 15 C px
381 -5.885861 17 H s 401 -5.883033 19 H s
Vector 132 Occ=0.000000D+00 E= 4.453614D-01
MO Center= -4.6D-01, -1.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.799053 4 C s 183 -7.797231 8 C s
267 7.041405 12 C py 229 6.775712 10 C pz
90 6.085716 4 C s 187 -6.085824 8 C s
222 5.736793 10 C s 261 -5.740425 12 C s
129 5.315929 6 C s 158 -5.318380 7 C s
Vector 133 Occ=0.000000D+00 E= 4.564728D-01
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.445499 14 C s 362 -14.437593 16 C s
90 10.449828 4 C s 187 -10.451580 8 C s
265 9.006269 12 C s 129 8.867551 6 C s
158 -8.873512 7 C s 226 -8.898774 10 C s
92 5.911173 4 C py 190 5.740706 8 C pz
Vector 134 Occ=0.000000D+00 E= 4.577701D-01
MO Center= 9.6D-01, -3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.922587 10 C s 265 19.875567 12 C s
51 -17.374930 2 C s 52 -10.122736 2 C px
333 -9.784226 15 C s 22 -8.641167 1 Cl s
54 -7.159921 2 C pz 227 -6.940422 10 C px
266 -6.942459 12 C px 329 -5.973380 15 C s
Vector 135 Occ=0.000000D+00 E= 4.681926D-01
MO Center= 1.2D-01, -8.9D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.485929 2 C s 129 -8.750899 6 C s
158 -8.747228 7 C s 333 5.833147 15 C s
329 5.625530 15 C s 47 4.352624 2 C s
226 -3.786700 10 C s 265 -3.790333 12 C s
190 3.532668 8 C pz 334 -3.391836 15 C px
Vector 136 Occ=0.000000D+00 E= 4.779404D-01
MO Center= -1.4D+00, 1.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.942062 1 Cl s 52 14.162012 2 C px
51 -9.733531 2 C s 333 -8.486306 15 C s
334 5.907326 15 C px 90 -5.821435 4 C s
129 5.802413 6 C s 158 5.803715 7 C s
187 -5.818705 8 C s 47 -5.606677 2 C s
Vector 137 Occ=0.000000D+00 E= 4.836708D-01
MO Center= -6.0D-02, 6.2D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.166161 6 C s 158 10.168026 7 C s
226 -6.702724 10 C s 265 -6.703412 12 C s
329 6.127148 15 C s 333 5.130791 15 C s
86 4.576896 4 C s 183 4.574589 8 C s
268 -4.454987 12 C pz 51 -4.413759 2 C s
Vector 138 Occ=0.000000D+00 E= 4.995147D-01
MO Center= -1.1D+00, 9.8D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.586552 14 C s 362 -14.584381 16 C s
90 10.360939 4 C s 187 -10.354225 8 C s
129 8.616888 6 C s 158 -8.623808 7 C s
226 -6.941435 10 C s 265 6.933652 12 C s
267 6.078291 12 C py 229 5.618583 10 C pz
Vector 139 Occ=0.000000D+00 E= 5.081535D-01
MO Center= 1.7D-02, 1.4D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.904119 14 C s 362 -11.904812 16 C s
90 6.239105 4 C s 187 -6.230088 8 C s
86 -6.124010 4 C s 183 6.138938 8 C s
129 5.385529 6 C s 158 -5.372722 7 C s
266 -4.717037 12 C px 227 4.452829 10 C px
Vector 140 Occ=0.000000D+00 E= 5.111458D-01
MO Center= 3.9D-01, 4.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.170548 2 C s 226 -15.060279 10 C s
265 -15.068458 12 C s 333 14.953013 15 C s
22 -8.963693 1 Cl s 47 -7.927239 2 C s
91 5.921435 4 C px 188 5.840456 8 C px
267 5.658378 12 C py 229 -5.559833 10 C pz
Vector 141 Occ=0.000000D+00 E= 5.182432D-01
MO Center= 4.3D-01, 2.9D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 14.587544 10 C s 265 14.601387 12 C s
333 -12.518538 15 C s 300 -8.978076 14 C s
358 -8.982323 16 C s 90 7.484126 4 C s
187 7.461445 8 C s 22 -5.331654 1 Cl s
129 -5.173616 6 C s 158 -5.192670 7 C s
Vector 142 Occ=0.000000D+00 E= 5.188553D-01
MO Center= 9.3D-01, -1.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 9.479959 4 C s 187 -9.495864 8 C s
129 8.108054 6 C s 158 -8.103012 7 C s
304 7.766583 14 C s 362 -7.765098 16 C s
222 6.602830 10 C s 261 -6.601904 12 C s
267 6.151531 12 C py 226 -5.762586 10 C s
Vector 143 Occ=0.000000D+00 E= 5.228299D-01
MO Center= 4.0D-01, -9.6D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.426727 1 Cl s 129 13.448096 6 C s
158 13.446880 7 C s 51 -10.859672 2 C s
226 -8.130640 10 C s 265 -8.129565 12 C s
52 7.145526 2 C px 93 -6.497735 4 C pz
189 6.505475 8 C py 90 -6.161693 4 C s
Vector 144 Occ=0.000000D+00 E= 5.323295D-01
MO Center= -4.2D-01, 2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.041148 1 Cl s 51 -12.523811 2 C s
333 -11.333671 15 C s 52 10.880074 2 C px
129 9.131590 6 C s 158 9.129394 7 C s
300 6.221620 14 C s 358 6.219296 16 C s
329 -5.807937 15 C s 266 5.157439 12 C px
Vector 145 Occ=0.000000D+00 E= 5.444389D-01
MO Center= 1.2D+00, -2.5D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.627767 4 C s 183 -7.627916 8 C s
267 6.955385 12 C py 229 6.685489 10 C pz
431 -6.145353 22 H s 471 6.144619 26 H s
306 -5.540853 14 C py 365 -5.089320 16 C pz
381 5.037892 17 H s 401 -5.035927 19 H s
Vector 146 Occ=0.000000D+00 E= 5.525257D-01
MO Center= 2.8D-01, -3.9D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.305830 15 C s 129 7.831063 6 C s
158 7.840390 7 C s 226 -7.586648 10 C s
265 -7.594652 12 C s 451 -7.096771 24 H s
47 6.504344 2 C s 381 5.019463 17 H s
401 5.030197 19 H s 161 -4.745804 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.548973D-01
MO Center= 5.9D-01, -8.8D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.176942 10 C s 261 -7.179535 12 C s
90 4.921411 4 C s 187 -4.931835 8 C s
363 -4.752433 16 C px 305 4.718691 14 C px
131 4.440184 6 C py 161 4.207387 7 C pz
381 4.189929 17 H s 401 -4.181260 19 H s
Vector 148 Occ=0.000000D+00 E= 5.614009D-01
MO Center= 5.4D-01, -2.8D-02, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.028841 6 C s 154 -10.026442 7 C s
304 7.962724 14 C s 362 -7.962420 16 C s
229 7.675493 10 C pz 267 7.588409 12 C py
90 5.554027 4 C s 187 -5.557782 8 C s
226 -3.986917 10 C s 265 3.980437 12 C s
Vector 149 Occ=0.000000D+00 E= 5.667146D-01
MO Center= 5.2D-01, -8.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.341254 15 C s 226 -6.988481 10 C s
265 -6.993401 12 C s 329 6.369178 15 C s
129 4.738991 6 C s 158 4.744462 7 C s
90 -3.853648 4 C s 187 -3.846507 8 C s
86 3.684892 4 C s 183 3.681747 8 C s
Vector 150 Occ=0.000000D+00 E= 5.814701D-01
MO Center= 1.6D-01, 8.9D-02, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.340713 2 C px 22 8.736313 1 Cl s
51 6.443756 2 C s 333 -5.736355 15 C s
329 -5.372763 15 C s 300 4.275841 14 C s
358 4.267651 16 C s 190 4.221578 8 C pz
92 -4.162267 4 C py 86 3.833124 4 C s
Vector 151 Occ=0.000000D+00 E= 5.834856D-01
MO Center= 8.4D-02, -4.1D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.379962 2 C s 226 -13.186323 10 C s
265 -13.188353 12 C s 22 -7.321018 1 Cl s
333 5.785698 15 C s 222 5.356445 10 C s
261 5.359058 12 C s 129 5.185637 6 C s
158 5.188730 7 C s 334 -4.618315 15 C px
Vector 152 Occ=0.000000D+00 E= 5.842501D-01
MO Center= 1.3D+00, 2.3D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.957142 10 C s 261 -6.952136 12 C s
300 6.823292 14 C s 358 -6.805839 16 C s
228 4.379480 10 C py 268 4.372523 12 C pz
306 -4.137123 14 C py 365 -4.138038 16 C pz
130 3.865706 6 C px 159 -3.831134 7 C px
Vector 153 Occ=0.000000D+00 E= 5.876137D-01
MO Center= 1.6D+00, -3.9D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.599122 14 C s 358 8.610726 16 C s
333 -8.306004 15 C s 329 -8.132134 15 C s
47 -4.927180 2 C s 304 -4.344833 14 C s
362 -4.340612 16 C s 70 4.243092 3 H s
129 4.233950 6 C s 158 4.236267 7 C s
Vector 154 Occ=0.000000D+00 E= 5.935568D-01
MO Center= -5.7D-02, -2.5D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.241000 10 C s 261 -6.235127 12 C s
229 3.985013 10 C pz 267 3.975584 12 C py
224 -2.722556 10 C py 127 2.540257 6 C py
264 -2.487044 12 C pz 364 -2.473698 16 C py
156 2.376310 7 C py 304 -2.363494 14 C s
Vector 155 Occ=0.000000D+00 E= 5.979445D-01
MO Center= 3.3D-01, -2.4D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.257785 15 C s 226 -5.883450 10 C s
265 -5.884329 12 C s 51 -5.427125 2 C s
222 5.443399 10 C s 261 5.433503 12 C s
22 5.287545 1 Cl s 90 -5.107084 4 C s
187 -5.104876 8 C s 129 4.631830 6 C s
Vector 156 Occ=0.000000D+00 E= 6.025907D-01
MO Center= 7.7D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.764712 6 C s 154 -9.767151 7 C s
222 9.487995 10 C s 261 -9.500487 12 C s
304 -7.655514 14 C s 362 7.657573 16 C s
267 -5.155456 12 C py 229 -5.009681 10 C pz
91 -4.381422 4 C px 161 -4.371811 7 C pz
Vector 157 Occ=0.000000D+00 E= 6.178904D-01
MO Center= -4.8D-01, -2.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -12.639574 6 C s 154 12.640167 7 C s
86 11.734473 4 C s 183 -11.732892 8 C s
222 8.357934 10 C s 261 -8.355497 12 C s
304 -6.287912 14 C s 362 6.288016 16 C s
161 4.368692 7 C pz 131 4.310351 6 C py
Vector 158 Occ=0.000000D+00 E= 6.204721D-01
MO Center= 1.6D+00, -3.4D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.557785 15 C s 451 -6.550893 24 H s
226 6.380441 10 C s 265 6.380592 12 C s
129 -6.054566 6 C s 158 -6.055077 7 C s
300 -4.656075 14 C s 358 -4.650933 16 C s
47 4.460131 2 C s 69 -4.216578 3 H s
Vector 159 Occ=0.000000D+00 E= 6.250630D-01
MO Center= 4.2D-01, -5.1D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.694871 2 C s 52 10.261664 2 C px
22 8.848461 1 Cl s 86 -8.768240 4 C s
183 -8.768892 8 C s 129 7.699834 6 C s
158 7.698366 7 C s 226 -6.706128 10 C s
265 -6.704970 12 C s 54 -6.265634 2 C pz
Vector 160 Occ=0.000000D+00 E= 6.341442D-01
MO Center= 3.6D-01, -4.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.901650 10 C px 266 -7.928120 12 C px
125 7.544815 6 C s 154 -7.544711 7 C s
300 -7.380278 14 C s 358 7.394112 16 C s
90 5.738687 4 C s 187 -5.729572 8 C s
304 5.095904 14 C s 362 -5.102085 16 C s
Vector 161 Occ=0.000000D+00 E= 6.379560D-01
MO Center= 5.6D-01, 2.3D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.923954 6 C s 158 13.926707 7 C s
226 -13.853482 10 C s 265 -13.856368 12 C s
22 13.256887 1 Cl s 52 10.601149 2 C px
300 9.727471 14 C s 358 9.720144 16 C s
227 9.093151 10 C px 266 9.113885 12 C px
Vector 162 Occ=0.000000D+00 E= 6.423825D-01
MO Center= 2.1D-01, -1.8D-02, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 20.531776 1 Cl s 51 -20.427468 2 C s
52 10.123411 2 C px 90 -10.112404 4 C s
187 -10.114318 8 C s 125 9.467866 6 C s
154 9.455794 7 C s 329 -5.952643 15 C s
129 5.922843 6 C s 158 5.921785 7 C s
Vector 163 Occ=0.000000D+00 E= 6.507999D-01
MO Center= 8.1D-01, -1.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.601827 2 C px 51 11.637620 2 C s
22 8.887034 1 Cl s 226 -8.518418 10 C s
265 -8.522927 12 C s 334 6.464863 15 C px
227 6.298038 10 C px 266 6.252808 12 C px
268 6.156809 12 C pz 228 -5.290679 10 C py
Vector 164 Occ=0.000000D+00 E= 6.532099D-01
MO Center= 2.8D-01, -9.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.110942 14 C s 362 -14.109716 16 C s
267 13.124514 12 C py 229 12.762570 10 C pz
130 -9.752622 6 C px 159 9.525112 7 C px
222 -9.427042 10 C s 261 9.417032 12 C s
227 -9.081558 10 C px 91 8.905591 4 C px
Vector 165 Occ=0.000000D+00 E= 6.617679D-01
MO Center= 8.3D-01, -2.3D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -8.781961 10 C s 261 8.779306 12 C s
92 8.058538 4 C py 190 8.020693 8 C pz
160 -7.485814 7 C py 132 -7.341659 6 C pz
365 5.900288 16 C pz 306 5.855294 14 C py
304 4.814536 14 C s 362 -4.815538 16 C s
Vector 166 Occ=0.000000D+00 E= 6.654843D-01
MO Center= 8.9D-01, -4.1D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -10.192344 12 C px 365 10.131518 16 C pz
227 9.906711 10 C px 306 9.269109 14 C py
90 8.756807 4 C s 187 -8.757808 8 C s
307 -7.741606 14 C pz 364 -6.548774 16 C py
335 -6.010634 15 C py 159 -5.660997 7 C px
Vector 167 Occ=0.000000D+00 E= 6.670628D-01
MO Center= -4.2D-01, -6.0D-02, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.199056 1 Cl s 226 -21.555686 10 C s
265 -21.568785 12 C s 51 19.792605 2 C s
52 19.496520 2 C px 227 9.892516 10 C px
266 9.941325 12 C px 6 -7.423857 1 Cl s
329 7.450329 15 C s 54 6.005750 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.741184D-01
MO Center= 4.4D-01, 4.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.085411 10 C s 261 -10.082000 12 C s
228 9.663541 10 C py 268 9.670165 12 C pz
300 5.927499 14 C s 358 -5.928334 16 C s
245 -5.151471 11 H s 284 5.150820 13 H s
244 -4.932681 11 H s 283 4.933244 13 H s
Vector 169 Occ=0.000000D+00 E= 6.807255D-01
MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.523251 6 C s 158 16.530956 7 C s
329 13.814219 15 C s 51 -11.667936 2 C s
334 8.536823 15 C px 125 -7.603080 6 C s
154 -7.607197 7 C s 159 7.214014 7 C px
130 7.041323 6 C px 86 -6.761914 4 C s
Vector 170 Occ=0.000000D+00 E= 6.931535D-01
MO Center= 4.3D-01, 3.8D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.735181 8 C py 93 12.626027 4 C pz
222 -10.467866 10 C s 261 10.469161 12 C s
109 6.969306 5 H s 206 -6.968045 9 H s
268 -6.621437 12 C pz 159 6.460218 7 C px
130 -6.394052 6 C px 227 5.993225 10 C px
Vector 171 Occ=0.000000D+00 E= 6.990848D-01
MO Center= 1.7D-01, -3.2D-02, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 18.518013 12 C pz 228 17.850571 10 C py
93 -12.884738 4 C pz 189 -12.239206 8 C py
159 11.513961 7 C px 130 -11.238976 6 C px
245 -7.948177 11 H s 284 7.951606 13 H s
222 7.769017 10 C s 261 -7.786930 12 C s
Vector 172 Occ=0.000000D+00 E= 7.008198D-01
MO Center= 1.4D+00, -1.9D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.435324 6 C s 158 -18.437287 7 C s
51 16.972212 2 C s 334 -14.249376 15 C px
333 9.454972 15 C s 363 7.413055 16 C px
305 7.282609 14 C px 450 -6.910442 24 H s
93 6.487451 4 C pz 227 -6.425339 10 C px
Vector 173 Occ=0.000000D+00 E= 7.043956D-01
MO Center= 2.5D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 57.531817 2 C s 226 -33.725558 10 C s
265 -33.723522 12 C s 333 32.457517 15 C s
22 -20.517826 1 Cl s 129 -17.155285 6 C s
158 -17.156817 7 C s 54 13.838158 2 C pz
334 -13.013455 15 C px 53 -12.556948 2 C py
Vector 174 Occ=0.000000D+00 E= 7.131305D-01
MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.443664 6 C px 159 -13.450872 7 C px
304 12.303432 14 C s 362 -12.305668 16 C s
90 12.023086 4 C s 187 -12.015548 8 C s
300 9.555195 14 C s 358 -9.555745 16 C s
267 8.821013 12 C py 229 8.339239 10 C pz
Vector 175 Occ=0.000000D+00 E= 7.186562D-01
MO Center= 4.8D-01, -2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 21.547576 15 C s 47 -17.186456 2 C s
226 -15.168360 10 C s 265 -15.163498 12 C s
129 11.786631 6 C s 158 11.782057 7 C s
86 10.635900 4 C s 183 10.641655 8 C s
189 6.814555 8 C py 329 -6.782544 15 C s
Vector 176 Occ=0.000000D+00 E= 7.207518D-01
MO Center= -1.5D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.385402 2 C s 226 -18.955692 10 C s
265 -18.960635 12 C s 333 14.757753 15 C s
22 -11.953697 1 Cl s 268 -11.047755 12 C pz
228 10.688768 10 C py 329 10.037899 15 C s
54 9.702529 2 C pz 53 -8.736028 2 C py
Vector 177 Occ=0.000000D+00 E= 7.275121D-01
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.345767 2 C s 129 -16.578466 6 C s
158 -16.575754 7 C s 90 14.965733 4 C s
187 14.966938 8 C s 222 13.272717 10 C s
261 13.269667 12 C s 226 -11.022076 10 C s
265 -11.026725 12 C s 93 10.839914 4 C pz
Vector 178 Occ=0.000000D+00 E= 7.333181D-01
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.771844 14 C s 362 -28.775278 16 C s
90 19.650497 4 C s 187 -19.644554 8 C s
129 17.789868 6 C s 158 -17.785648 7 C s
226 -16.311540 10 C s 265 16.295032 12 C s
92 9.879754 4 C py 189 9.272592 8 C py
Vector 179 Occ=0.000000D+00 E= 7.490889D-01
MO Center= 9.5D-02, 1.5D-02, -2.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.529122 4 C s 183 -15.495160 8 C s
266 4.554485 12 C px 227 -4.481392 10 C px
154 4.152980 7 C s 362 3.984129 16 C s
304 -3.946306 14 C s 358 -3.956722 16 C s
300 3.925830 14 C s 82 -3.893048 4 C s
Vector 180 Occ=0.000000D+00 E= 7.497231D-01
MO Center= -2.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.038316 2 C s 222 14.040881 10 C s
261 14.004004 12 C s 226 -12.357538 10 C s
265 -12.364264 12 C s 52 11.837984 2 C px
22 11.740378 1 Cl s 125 7.680074 6 C s
154 7.547552 7 C s 51 6.755008 2 C s
Vector 181 Occ=0.000000D+00 E= 7.652078D-01
MO Center= -1.1D-01, 2.7D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.706486 4 C s 183 -18.699247 8 C s
304 -11.614791 14 C s 362 11.607785 16 C s
222 -7.824038 10 C s 261 7.845262 12 C s
90 -5.610776 4 C s 187 5.616268 8 C s
92 -5.504847 4 C py 300 -5.527728 14 C s
Vector 182 Occ=0.000000D+00 E= 7.694872D-01
MO Center= 4.6D-01, -5.4D-02, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 23.824399 2 C s 333 17.256659 15 C s
329 -11.176806 15 C s 86 -9.917479 4 C s
183 -9.933362 8 C s 52 -6.626635 2 C px
226 -6.199650 10 C s 265 -6.212671 12 C s
22 -5.934313 1 Cl s 43 -5.654907 2 C s
Vector 183 Occ=0.000000D+00 E= 7.828406D-01
MO Center= 1.3D-01, 8.4D-02, -9.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.400136 1 Cl s 52 10.635863 2 C px
86 -8.855679 4 C s 183 -8.851507 8 C s
333 -8.673191 15 C s 300 -6.381678 14 C s
358 -6.391167 16 C s 268 5.490714 12 C pz
6 -4.937317 1 Cl s 228 -4.867424 10 C py
Vector 184 Occ=0.000000D+00 E= 7.975667D-01
MO Center= 5.0D-01, -1.2D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.746970 2 C s 329 12.032195 15 C s
333 -10.508164 15 C s 86 10.186625 4 C s
183 10.184502 8 C s 125 -9.495385 6 C s
154 -9.493707 7 C s 47 6.941216 2 C s
226 -6.923557 10 C s 265 -6.925451 12 C s
Vector 185 Occ=0.000000D+00 E= 8.042785D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.432120 14 C s 358 -11.414517 16 C s
222 -9.986931 10 C s 261 9.992071 12 C s
125 -6.969630 6 C s 154 6.968958 7 C s
86 -5.566426 4 C s 183 5.566438 8 C s
93 4.987806 4 C pz 189 4.973607 8 C py
Vector 186 Occ=0.000000D+00 E= 8.332362D-01
MO Center= 5.6D-01, 2.4D-02, -2.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.589045 4 C s 183 16.588341 8 C s
329 12.733508 15 C s 300 -8.565162 14 C s
358 -8.574345 16 C s 6 6.527127 1 Cl s
51 -6.416522 2 C s 222 -5.994830 10 C s
261 -5.986301 12 C s 125 -5.425425 6 C s
Vector 187 Occ=0.000000D+00 E= 8.504130D-01
MO Center= 8.5D-01, -2.6D-01, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.049927 10 C s 261 -14.071182 12 C s
125 13.072301 6 C s 154 -13.068296 7 C s
304 -4.613515 14 C s 362 4.609618 16 C s
86 4.462975 4 C s 183 -4.478839 8 C s
358 3.533492 16 C s 300 -3.509648 14 C s
Vector 188 Occ=0.000000D+00 E= 8.606279D-01
MO Center= -5.8D-01, 4.8D-02, -8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.666802 15 C s 300 -8.286590 14 C s
358 -8.281217 16 C s 222 7.624272 10 C s
261 7.565350 12 C s 51 5.154073 2 C s
226 -4.781137 10 C s 265 -4.778925 12 C s
86 4.219451 4 C s 183 4.215659 8 C s
Vector 189 Occ=0.000000D+00 E= 8.739736D-01
MO Center= 5.5D-01, -3.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 19.690875 6 C s 154 -19.694270 7 C s
86 -6.407911 4 C s 183 6.405680 8 C s
222 6.043182 10 C s 261 -6.047264 12 C s
121 -4.896280 6 C s 150 4.898380 7 C s
127 3.337261 6 C py 157 3.301465 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.918826D-01
MO Center= -7.8D-01, 2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.227333 1 Cl s 52 14.194358 2 C px
129 8.729816 6 C s 158 8.725551 7 C s
51 -8.217738 2 C s 90 -5.803366 4 C s
187 -5.804165 8 C s 86 5.387635 4 C s
183 5.384564 8 C s 6 5.101902 1 Cl s
Vector 191 Occ=0.000000D+00 E= 9.112917D-01
MO Center= 1.1D-01, -5.4D-01, 6.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.954752 6 C s 154 -12.955236 7 C s
222 8.881473 10 C s 261 -8.843442 12 C s
121 -3.555804 6 C s 150 3.560381 7 C s
88 3.108993 4 C py 186 2.903749 8 C pz
86 2.739363 4 C s 183 -2.710884 8 C s
Vector 192 Occ=0.000000D+00 E= 9.140440D-01
MO Center= 6.3D-01, -1.9D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.146756 15 C s 300 -9.366223 14 C s
358 -9.361940 16 C s 261 4.693717 12 C s
222 4.613679 10 C s 47 3.567625 2 C s
325 -3.527842 15 C s 268 -3.380449 12 C pz
51 -3.321730 2 C s 228 3.146524 10 C py
Vector 193 Occ=0.000000D+00 E= 9.357943D-01
MO Center= 3.3D-01, -1.6D-02, 3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.411525 4 C s 183 -16.395912 8 C s
222 12.950924 10 C s 261 -12.958472 12 C s
129 5.818753 6 C s 158 -5.818478 7 C s
262 5.065467 12 C px 223 -5.007929 10 C px
226 -4.716218 10 C s 265 4.717247 12 C s
Vector 194 Occ=0.000000D+00 E= 9.402642D-01
MO Center= -4.0D-01, 2.4D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.767928 2 C s 86 -11.160408 4 C s
183 -11.189542 8 C s 6 -8.482240 1 Cl s
329 -6.642059 15 C s 222 6.113441 10 C s
261 6.127751 12 C s 52 -3.684454 2 C px
43 -3.081476 2 C s 5 2.925736 1 Cl s
Vector 195 Occ=0.000000D+00 E= 9.491792D-01
MO Center= 8.6D-01, -2.1D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.326627 10 C s 261 6.311487 12 C s
300 -4.886264 14 C s 358 -4.901521 16 C s
86 -3.860491 4 C s 183 -3.866601 8 C s
329 3.515313 15 C s 6 2.760611 1 Cl s
129 2.235552 6 C s 158 2.232958 7 C s
Vector 196 Occ=0.000000D+00 E= 9.501649D-01
MO Center= 7.8D-01, 1.4D-02, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.670999 4 C s 183 11.668629 8 C s
329 -10.980310 15 C s 47 -10.561982 2 C s
300 9.806613 14 C s 358 9.814906 16 C s
22 5.017846 1 Cl s 333 5.012806 15 C s
90 -4.186092 4 C s 187 -4.185024 8 C s
Vector 197 Occ=0.000000D+00 E= 9.669202D-01
MO Center= 7.5D-01, -2.0D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 29.429484 10 C s 261 -29.432570 12 C s
300 22.041383 14 C s 358 -22.029887 16 C s
125 7.634223 6 C s 154 -7.642294 7 C s
218 -6.722803 10 C s 257 6.722963 12 C s
226 -5.528043 10 C s 265 5.520520 12 C s
Vector 198 Occ=0.000000D+00 E= 9.881707D-01
MO Center= 1.0D+00, -1.6D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.345886 2 C s 86 -8.911842 4 C s
183 -8.926096 8 C s 51 -8.009402 2 C s
22 4.977524 1 Cl s 125 4.674809 6 C s
154 4.676240 7 C s 451 -3.136801 24 H s
90 -2.847028 4 C s 187 -2.851910 8 C s
Vector 199 Occ=0.000000D+00 E= 1.003884D+00
MO Center= -3.2D-01, -1.9D-02, 8.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.785421 4 C s 183 15.794356 8 C s
51 12.599895 2 C s 47 -9.474070 2 C s
226 -9.419286 10 C s 265 -9.422842 12 C s
329 8.438183 15 C s 333 7.350396 15 C s
6 -5.140862 1 Cl s 125 -5.025299 6 C s
Vector 200 Occ=0.000000D+00 E= 1.014878D+00
MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.804599 10 C s 261 -13.800498 12 C s
125 9.603899 6 C s 154 -9.602346 7 C s
86 -9.041005 4 C s 183 9.023062 8 C s
268 5.180324 12 C pz 228 4.877511 10 C py
300 4.582724 14 C s 358 -4.589901 16 C s
Vector 201 Occ=0.000000D+00 E= 1.044317D+00
MO Center= 7.4D-01, -2.1D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.187155 14 C s 358 9.176427 16 C s
226 -7.516576 10 C s 265 -7.514077 12 C s
22 6.898740 1 Cl s 125 5.545642 6 C s
154 5.556795 7 C s 129 5.049662 6 C s
158 5.044921 7 C s 47 4.932825 2 C s
Vector 202 Occ=0.000000D+00 E= 1.049639D+00
MO Center= -1.4D-01, -1.3D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.545893 2 C s 51 10.318517 2 C s
6 -7.430662 1 Cl s 226 -7.351399 10 C s
265 -7.350294 12 C s 86 -6.977218 4 C s
183 -6.988349 8 C s 333 5.034209 15 C s
22 -4.544964 1 Cl s 125 -4.069276 6 C s
Vector 203 Occ=0.000000D+00 E= 1.098916D+00
MO Center= 9.3D-01, -5.5D-02, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.967978 4 C s 183 -17.974228 8 C s
125 -12.068390 6 C s 154 12.069943 7 C s
222 11.247907 10 C s 261 -11.242634 12 C s
304 -8.052388 14 C s 362 8.052628 16 C s
185 4.960794 8 C py 89 4.918489 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.105887D+00
MO Center= 4.7D-01, 3.9D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.208438 10 C s 265 11.226037 12 C s
51 -9.869038 2 C s 86 6.397885 4 C s
183 6.269150 8 C s 261 -5.982855 12 C s
222 -5.865959 10 C s 47 -5.799554 2 C s
52 -5.260540 2 C px 266 -4.517151 12 C px
Vector 205 Occ=0.000000D+00 E= 1.107535D+00
MO Center= 1.0D+00, -3.7D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.250194 15 C s 51 4.937468 2 C s
47 -3.609348 2 C s 451 -3.123281 24 H s
226 -2.931327 10 C s 54 2.915642 2 C pz
265 -2.928040 12 C s 53 -2.583029 2 C py
70 2.553084 3 H s 86 2.442735 4 C s
Vector 206 Occ=0.000000D+00 E= 1.110619D+00
MO Center= 8.7D-01, -5.3D-02, 9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 31.835924 10 C s 261 -31.819198 12 C s
86 30.028500 4 C s 183 -30.050247 8 C s
125 -18.347603 6 C s 154 18.363312 7 C s
304 -14.219462 14 C s 362 14.217142 16 C s
300 10.876670 14 C s 358 -10.861159 16 C s
Vector 207 Occ=0.000000D+00 E= 1.131644D+00
MO Center= 7.7D-01, -3.3D-01, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.656579 14 C s 358 -9.639328 16 C s
222 6.699104 10 C s 261 -6.704558 12 C s
304 -5.496888 14 C s 362 5.495047 16 C s
93 -3.929121 4 C pz 262 -3.939554 12 C px
223 3.868797 10 C px 189 -3.834190 8 C py
Vector 208 Occ=0.000000D+00 E= 1.137963D+00
MO Center= 2.6D-01, -5.0D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.965384 15 C s 300 9.525855 14 C s
358 9.556861 16 C s 125 6.906376 6 C s
154 6.873201 7 C s 22 2.863672 1 Cl s
325 2.631258 15 C s 222 -2.372709 10 C s
261 -2.338847 12 C s 121 -2.315376 6 C s
Vector 209 Occ=0.000000D+00 E= 1.156794D+00
MO Center= 8.0D-01, -4.3D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.255028 6 C s 154 -13.255864 7 C s
86 -9.202062 4 C s 183 9.191252 8 C s
89 -4.558816 4 C pz 185 -4.557175 8 C py
157 3.707669 7 C pz 127 3.559962 6 C py
304 3.567041 14 C s 362 -3.561184 16 C s
Vector 210 Occ=0.000000D+00 E= 1.161085D+00
MO Center= 8.7D-01, -1.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.937747 2 C s 226 -8.844969 10 C s
265 -8.841358 12 C s 333 4.343442 15 C s
54 3.292510 2 C pz 266 3.122090 12 C px
227 3.086405 10 C px 47 -2.977230 2 C s
53 -2.831146 2 C py 90 2.826644 4 C s
Vector 211 Occ=0.000000D+00 E= 1.176058D+00
MO Center= 1.1D+00, -4.1D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.695555 14 C s 358 8.697789 16 C s
47 7.429931 2 C s 222 -4.138266 10 C s
261 -4.134492 12 C s 329 -3.835990 15 C s
125 -3.280738 6 C s 154 -3.290047 7 C s
226 -3.130209 10 C s 265 -3.134509 12 C s
Vector 212 Occ=0.000000D+00 E= 1.188498D+00
MO Center= 2.8D-01, -1.2D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.954159 10 C px 262 -3.828803 12 C px
155 -3.600800 7 C px 126 3.490512 6 C px
267 3.242956 12 C py 87 -3.072822 4 C px
184 3.063892 8 C px 229 3.046301 10 C pz
128 3.028038 6 C pz 156 2.865815 7 C py
Vector 213 Occ=0.000000D+00 E= 1.192120D+00
MO Center= 9.6D-01, -1.6D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 15.022194 10 C s 261 -15.034101 12 C s
125 -11.832179 6 C s 154 11.825016 7 C s
86 11.751503 4 C s 183 -11.738913 8 C s
300 11.153537 14 C s 358 -11.150323 16 C s
304 -6.515499 14 C s 362 6.516367 16 C s
Vector 214 Occ=0.000000D+00 E= 1.204286D+00
MO Center= 2.7D-01, -3.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.784997 2 C s 226 -12.152140 10 C s
265 -12.158903 12 C s 86 -8.592494 4 C s
183 -8.576361 8 C s 333 6.761906 15 C s
300 5.443589 14 C s 358 5.459403 16 C s
261 5.232527 12 C s 222 5.191224 10 C s
Vector 215 Occ=0.000000D+00 E= 1.218561D+00
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 23.566512 10 C s 261 -23.562054 12 C s
86 14.845009 4 C s 183 -14.854962 8 C s
300 12.955500 14 C s 358 -12.937464 16 C s
125 -9.224816 6 C s 154 9.226141 7 C s
304 -7.770407 14 C s 362 7.765620 16 C s
Vector 216 Occ=0.000000D+00 E= 1.230795D+00
MO Center= 8.5D-01, 1.0D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -7.794823 7 C s 125 7.724076 6 C s
158 3.795029 7 C s 362 3.807805 16 C s
222 3.767067 10 C s 304 -3.774345 14 C s
129 -3.746280 6 C s 261 -3.481666 12 C s
300 -3.437860 14 C s 90 -3.368523 4 C s
Vector 217 Occ=0.000000D+00 E= 1.230987D+00
MO Center= 1.6D+00, -5.3D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.973751 2 C s 358 10.024089 16 C s
300 9.906983 14 C s 265 -8.475611 12 C s
47 -8.391532 2 C s 226 -8.390767 10 C s
333 7.540782 15 C s 261 -7.248417 12 C s
222 -7.093456 10 C s 183 4.621827 8 C s
Vector 218 Occ=0.000000D+00 E= 1.231790D+00
MO Center= 7.4D-01, -1.7D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.627304 4 C s 183 15.644342 8 C s
51 12.774818 2 C s 222 -11.840443 10 C s
261 -11.814483 12 C s 300 7.677701 14 C s
358 7.694912 16 C s 333 6.299903 15 C s
226 -5.730243 10 C s 265 -5.735219 12 C s
Vector 219 Occ=0.000000D+00 E= 1.244154D+00
MO Center= 1.6D+00, -2.9D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.532395 15 C s 47 7.184565 2 C s
300 -6.509120 14 C s 358 -6.504822 16 C s
51 -4.990467 2 C s 332 -4.212599 15 C pz
331 3.726576 15 C py 451 -3.463196 24 H s
261 3.031919 12 C s 222 2.958889 10 C s
Vector 220 Occ=0.000000D+00 E= 1.245303D+00
MO Center= 6.4D-01, -3.7D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -15.477443 6 C s 154 15.488098 7 C s
86 14.789030 4 C s 183 -14.804228 8 C s
304 -6.450075 14 C s 362 6.463259 16 C s
222 6.124175 10 C s 261 -6.105716 12 C s
266 5.192802 12 C px 227 -5.121161 10 C px
Vector 221 Occ=0.000000D+00 E= 1.255968D+00
MO Center= 2.2D-01, -3.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 15.362718 6 C s 154 -15.369412 7 C s
222 -8.735041 10 C s 261 8.740357 12 C s
127 6.230170 6 C py 157 6.091903 7 C pz
86 -6.027815 4 C s 183 6.030397 8 C s
304 3.924792 14 C s 362 -3.925749 16 C s
Vector 222 Occ=0.000000D+00 E= 1.261976D+00
MO Center= 5.8D-01, -3.1D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 18.295964 10 C s 261 -18.185325 12 C s
300 8.482401 14 C s 154 -8.324833 7 C s
358 -8.345613 16 C s 125 8.231163 6 C s
183 6.194776 8 C s 86 -6.043403 4 C s
224 -5.091856 10 C py 187 -5.013343 8 C s
Vector 223 Occ=0.000000D+00 E= 1.262466D+00
MO Center= 7.0D-01, -1.3D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.364898 15 C s 51 6.987380 2 C s
22 -5.776680 1 Cl s 333 5.132822 15 C s
52 -4.236101 2 C px 54 3.836036 2 C pz
226 -3.812369 10 C s 265 -3.610842 12 C s
53 -3.523897 2 C py 6 -3.345336 1 Cl s
Vector 224 Occ=0.000000D+00 E= 1.279939D+00
MO Center= 2.8D-01, -3.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.303241 4 C s 183 9.291993 8 C s
129 -6.715333 6 C s 158 -6.716709 7 C s
333 5.135933 15 C s 125 -4.373858 6 C s
154 -4.354764 7 C s 89 3.745026 4 C pz
185 -3.687346 8 C py 334 -3.565952 15 C px
Vector 225 Occ=0.000000D+00 E= 1.294157D+00
MO Center= 7.4D-01, 5.0D-03, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.495787 14 C s 358 -6.503721 16 C s
125 6.256679 6 C s 154 -6.267891 7 C s
222 4.969222 10 C s 261 -4.964276 12 C s
304 -4.235307 14 C s 362 4.233606 16 C s
86 2.669229 4 C s 183 -2.655872 8 C s
Vector 226 Occ=0.000000D+00 E= 1.300221D+00
MO Center= -3.8D-01, -1.6D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 19.477407 2 C s 86 -8.248915 4 C s
183 -8.246656 8 C s 50 5.370266 2 C pz
48 4.609565 2 C px 49 -4.534959 2 C py
125 4.502975 6 C s 154 4.481248 7 C s
43 -4.115357 2 C s 185 3.350928 8 C py
Vector 227 Occ=0.000000D+00 E= 1.313732D+00
MO Center= 4.7D-01, -2.9D-01, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.311231 2 C s 226 -10.442576 10 C s
265 -10.439441 12 C s 47 6.573659 2 C s
129 -6.536498 6 C s 158 -6.540037 7 C s
90 6.001191 4 C s 187 5.995968 8 C s
329 4.774492 15 C s 266 4.695983 12 C px
Vector 228 Occ=0.000000D+00 E= 1.320116D+00
MO Center= 1.2D+00, 3.6D-03, 4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.020942 10 C s 261 -9.004476 12 C s
263 -8.040950 12 C py 225 -7.910450 10 C pz
304 -7.868629 14 C s 362 7.867247 16 C s
86 5.552387 4 C s 183 -5.537117 8 C s
300 -4.784526 14 C s 358 4.768732 16 C s
Vector 229 Occ=0.000000D+00 E= 1.326019D+00
MO Center= 1.1D+00, -4.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.040832 14 C s 358 9.013012 16 C s
51 8.398458 2 C s 226 -6.235575 10 C s
265 -6.237957 12 C s 329 -5.098682 15 C s
301 -4.283337 14 C px 359 -4.287656 16 C px
47 -3.950139 2 C s 125 3.895171 6 C s
Vector 230 Occ=0.000000D+00 E= 1.327258D+00
MO Center= 9.4D-01, -2.0D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.268140 16 C s 300 6.236120 14 C s
86 5.487940 4 C s 183 -5.480024 8 C s
304 -5.069854 14 C s 362 5.076886 16 C s
222 4.655277 10 C s 261 -4.649744 12 C s
184 -3.920364 8 C px 87 3.819022 4 C px
Vector 231 Occ=0.000000D+00 E= 1.344124D+00
MO Center= 6.9D-01, -7.0D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.026339 2 C s 226 -14.186323 10 C s
265 -14.181762 12 C s 333 14.174163 15 C s
329 12.860345 15 C s 47 9.578412 2 C s
22 -8.288975 1 Cl s 52 -6.670104 2 C px
300 -6.413798 14 C s 358 -6.403687 16 C s
Vector 232 Occ=0.000000D+00 E= 1.354759D+00
MO Center= 7.3D-01, 5.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.377563 2 C s 226 -10.672841 10 C s
265 -10.668537 12 C s 51 6.359166 2 C s
125 -4.517926 6 C s 154 -4.510143 7 C s
48 4.194488 2 C px 52 3.882763 2 C px
22 3.852702 1 Cl s 129 3.605215 6 C s
Vector 233 Occ=0.000000D+00 E= 1.357876D+00
MO Center= -2.1D-01, -4.2D-02, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.464191 4 C s 183 -16.470309 8 C s
300 -8.407089 14 C s 358 8.406462 16 C s
189 5.256133 8 C py 93 5.124837 4 C pz
223 -5.009948 10 C px 262 4.909698 12 C px
49 4.595508 2 C py 128 4.274527 6 C pz
Vector 234 Occ=0.000000D+00 E= 1.360178D+00
MO Center= 2.1D-01, -6.8D-02, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.743765 4 C s 183 -3.737775 8 C s
300 -3.656694 14 C s 358 3.661411 16 C s
224 -3.114131 10 C py 262 3.056001 12 C px
361 -2.980557 16 C pz 223 -2.873637 10 C px
302 -2.852842 14 C py 264 -2.778027 12 C pz
Vector 235 Occ=0.000000D+00 E= 1.378488D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 28.953223 2 C s 51 -17.452408 2 C s
129 8.600058 6 C s 158 8.604123 7 C s
43 -8.434336 2 C s 86 -5.305721 4 C s
183 -5.299710 8 C s 90 -4.947420 4 C s
187 -4.944632 8 C s 64 -4.851618 2 C dyy
Vector 236 Occ=0.000000D+00 E= 1.386141D+00
MO Center= 9.1D-01, -2.3D-03, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.177870 2 C s 300 -11.673544 14 C s
358 -11.652097 16 C s 329 9.792640 15 C s
51 7.345229 2 C s 183 -6.073564 8 C s
86 -6.000526 4 C s 129 -5.881514 6 C s
158 -5.890168 7 C s 48 4.849574 2 C px
Vector 237 Occ=0.000000D+00 E= 1.390226D+00
MO Center= 6.3D-01, -2.5D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 17.865599 4 C s 183 -17.817898 8 C s
222 17.827971 10 C s 261 -17.854452 12 C s
304 -13.505218 14 C s 362 13.498884 16 C s
224 -6.665806 10 C py 159 -6.377604 7 C px
130 6.338120 6 C px 264 -6.367250 12 C pz
Vector 238 Occ=0.000000D+00 E= 1.394526D+00
MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.695766 15 C s 300 -9.926289 14 C s
358 -9.946602 16 C s 125 -8.816231 6 C s
154 -8.827315 7 C s 183 7.521155 8 C s
86 7.458877 4 C s 226 -6.380985 10 C s
265 -6.378921 12 C s 333 5.912508 15 C s
Vector 239 Occ=0.000000D+00 E= 1.404569D+00
MO Center= 8.3D-01, -2.9D-01, 3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.989359 4 C s 183 -13.985048 8 C s
304 -11.487914 14 C s 362 11.490376 16 C s
90 -8.307727 4 C s 187 8.306653 8 C s
125 -7.126212 6 C s 154 7.109210 7 C s
300 -6.817717 14 C s 358 6.793199 16 C s
Vector 240 Occ=0.000000D+00 E= 1.418867D+00
MO Center= 8.3D-01, -2.6D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.758307 4 C s 183 5.695371 8 C s
329 5.227534 15 C s 47 -5.096192 2 C s
51 -3.457033 2 C s 129 3.036813 6 C s
158 3.031521 7 C s 332 -3.039401 15 C pz
154 -2.824977 7 C s 125 -2.666234 6 C s
Vector 241 Occ=0.000000D+00 E= 1.419846D+00
MO Center= 8.0D-01, -1.3D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.668383 6 C s 154 -10.624855 7 C s
186 4.863457 8 C pz 88 4.832198 4 C py
183 -4.623446 8 C s 86 4.548208 4 C s
155 -3.194418 7 C px 126 3.154272 6 C px
222 3.032950 10 C s 261 -3.046437 12 C s
Vector 242 Occ=0.000000D+00 E= 1.433766D+00
MO Center= 5.3D-01, -9.1D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.569665 10 C s 261 -10.565830 12 C s
86 -6.345704 4 C s 183 6.359563 8 C s
125 -5.738701 6 C s 154 5.715596 7 C s
88 -5.284343 4 C py 300 5.169836 14 C s
358 -5.183749 16 C s 186 -5.054485 8 C pz
Vector 243 Occ=0.000000D+00 E= 1.437448D+00
MO Center= 7.5D-01, -7.6D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.515216 1 Cl s 52 6.219629 2 C px
125 4.632387 6 C s 154 4.650373 7 C s
329 -4.040328 15 C s 226 -3.635411 10 C s
265 -3.623993 12 C s 300 3.369938 14 C s
358 3.356674 16 C s 129 2.269180 6 C s
Vector 244 Occ=0.000000D+00 E= 1.440189D+00
MO Center= 5.6D-01, 1.8D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.975486 2 C s 125 -5.998965 6 C s
154 -5.994865 7 C s 300 4.416995 14 C s
358 4.411224 16 C s 329 -3.145281 15 C s
43 3.088025 2 C s 47 -3.011189 2 C s
89 2.767883 4 C pz 451 2.528178 24 H s
Vector 245 Occ=0.000000D+00 E= 1.451171D+00
MO Center= 7.7D-01, -5.4D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.103165 15 C s 86 11.319151 4 C s
183 11.326211 8 C s 47 -5.727646 2 C s
334 -5.333035 15 C px 222 -5.197932 10 C s
261 -5.213267 12 C s 226 4.954629 10 C s
265 4.954805 12 C s 330 -4.315421 15 C px
Vector 246 Occ=0.000000D+00 E= 1.452218D+00
MO Center= 1.6D-01, -3.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.880634 14 C s 358 8.853579 16 C s
125 8.354275 6 C s 154 -8.372232 7 C s
157 4.216297 7 C pz 127 3.964143 6 C py
87 3.475312 4 C px 184 -3.442775 8 C px
222 -3.257731 10 C s 261 3.200158 12 C s
Vector 247 Occ=0.000000D+00 E= 1.463558D+00
MO Center= 7.3D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -6.610109 12 C px 227 6.518944 10 C px
92 5.761846 4 C py 190 5.683308 8 C pz
365 5.595927 16 C pz 125 5.450941 6 C s
154 -5.454479 7 C s 306 5.248317 14 C py
90 4.437270 4 C s 187 -4.436343 8 C s
Vector 248 Occ=0.000000D+00 E= 1.474316D+00
MO Center= 3.2D-01, -5.2D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.760261 6 C s 154 -9.745652 7 C s
159 -7.544983 7 C px 130 7.444265 6 C px
91 -5.483258 4 C px 188 5.409317 8 C px
228 -4.290115 10 C py 268 -4.195971 12 C pz
380 -3.679042 17 H s 400 3.673145 19 H s
Vector 249 Occ=0.000000D+00 E= 1.478783D+00
MO Center= 8.1D-01, -1.6D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.797371 2 C s 333 9.791786 15 C s
52 -6.842449 2 C px 22 -5.848823 1 Cl s
154 5.574093 7 C s 125 5.513599 6 C s
222 -5.052644 10 C s 261 -5.034091 12 C s
329 -4.857270 15 C s 334 -4.515090 15 C px
Vector 250 Occ=0.000000D+00 E= 1.488878D+00
MO Center= 4.0D-01, -1.6D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.668960 2 C s 333 12.611343 15 C s
226 -11.691273 10 C s 265 -11.690763 12 C s
47 11.173260 2 C s 329 8.967878 15 C s
22 -5.431217 1 Cl s 54 4.309463 2 C pz
222 -4.258295 10 C s 261 -4.250178 12 C s
Vector 251 Occ=0.000000D+00 E= 1.494699D+00
MO Center= 3.9D-01, -5.2D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 25.914530 6 C s 154 -25.902986 7 C s
222 16.164723 10 C s 261 -16.170280 12 C s
300 -14.937307 14 C s 358 14.912229 16 C s
121 -6.370874 6 C s 150 6.364200 7 C s
296 4.922306 14 C s 354 -4.913970 16 C s
Vector 252 Occ=0.000000D+00 E= 1.495279D+00
MO Center= 6.0D-01, -1.2D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.441861 4 C s 183 14.472190 8 C s
222 -11.031233 10 C s 261 -10.945575 12 C s
47 -10.536370 2 C s 129 -7.258208 6 C s
158 -7.262921 7 C s 51 7.153285 2 C s
329 -3.637908 15 C s 333 3.571705 15 C s
Vector 253 Occ=0.000000D+00 E= 1.502513D+00
MO Center= 1.7D-01, -3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.417054 10 C s 261 -16.441846 12 C s
125 9.487428 6 C s 154 -9.464791 7 C s
86 9.056217 4 C s 183 -8.958334 8 C s
304 -8.534489 14 C s 362 8.554354 16 C s
224 -6.260769 10 C py 264 -6.052971 12 C pz
Vector 254 Occ=0.000000D+00 E= 1.504847D+00
MO Center= 8.7D-01, -3.0D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.088288 2 C s 22 -8.143073 1 Cl s
226 -7.947857 10 C s 265 -7.942687 12 C s
333 7.345595 15 C s 90 6.130948 4 C s
187 6.130059 8 C s 129 -5.784803 6 C s
158 -5.779418 7 C s 47 -5.164717 2 C s
Vector 255 Occ=0.000000D+00 E= 1.517083D+00
MO Center= 3.8D-01, -1.3D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 10.473805 15 C s 300 -10.081867 14 C s
358 -10.096965 16 C s 222 9.437584 10 C s
261 9.483354 12 C s 329 7.738768 15 C s
266 -4.055078 12 C px 227 -4.017126 10 C px
52 -3.870763 2 C px 304 3.724617 14 C s
Vector 256 Occ=0.000000D+00 E= 1.518545D+00
MO Center= 2.8D-01, -3.1D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.629955 10 C s 261 -9.610629 12 C s
262 5.438736 12 C px 223 -5.289951 10 C px
304 -4.964350 14 C s 362 4.975668 16 C s
86 4.596500 4 C s 183 -4.579024 8 C s
159 -3.692935 7 C px 92 -3.639932 4 C py
Vector 257 Occ=0.000000D+00 E= 1.537062D+00
MO Center= 8.0D-01, 1.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.265781 4 C s 183 12.291220 8 C s
300 -8.667087 14 C s 358 -8.680238 16 C s
51 -7.648663 2 C s 47 6.857493 2 C s
329 6.357295 15 C s 22 5.926282 1 Cl s
54 -4.538483 2 C pz 52 4.478105 2 C px
Vector 258 Occ=0.000000D+00 E= 1.551597D+00
MO Center= 4.9D-01, -1.5D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 14.976697 10 C s 261 -14.918594 12 C s
86 7.202003 4 C s 183 -7.199298 8 C s
304 -6.782839 14 C s 362 6.773652 16 C s
185 3.312352 8 C py 89 3.246824 4 C pz
300 3.188474 14 C s 358 -3.203797 16 C s
Vector 259 Occ=0.000000D+00 E= 1.555325D+00
MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.621229 2 C s 226 -11.130190 10 C s
265 -11.125104 12 C s 222 11.020137 10 C s
261 11.062631 12 C s 329 11.035638 15 C s
22 -9.516221 1 Cl s 333 7.221010 15 C s
52 -6.423051 2 C px 268 -6.286388 12 C pz
Vector 260 Occ=0.000000D+00 E= 1.560714D+00
MO Center= 6.0D-01, -1.6D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.923691 2 C s 47 8.854266 2 C s
52 7.129372 2 C px 129 -6.353601 6 C s
158 -6.352331 7 C s 226 -6.063767 10 C s
265 -6.068417 12 C s 329 -5.888553 15 C s
90 4.849434 4 C s 187 4.852342 8 C s
Vector 261 Occ=0.000000D+00 E= 1.566201D+00
MO Center= 1.2D+00, -1.6D-03, 5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 16.602671 10 C s 261 -16.618771 12 C s
125 14.350103 6 C s 154 -14.345561 7 C s
226 -7.279078 10 C s 265 7.288573 12 C s
90 7.039984 4 C s 187 -7.037399 8 C s
300 6.681554 14 C s 358 -6.677228 16 C s
Vector 262 Occ=0.000000D+00 E= 1.574399D+00
MO Center= 1.2D+00, -2.8D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.891565 2 C s 129 -9.709372 6 C s
158 -9.710281 7 C s 333 9.247830 15 C s
334 -9.079575 15 C px 86 -5.875183 4 C s
183 -5.878304 8 C s 47 5.283899 2 C s
22 -5.121806 1 Cl s 125 -4.541425 6 C s
Vector 263 Occ=0.000000D+00 E= 1.590360D+00
MO Center= 5.6D-01, -1.5D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.255964 1 Cl s 86 -8.186233 4 C s
183 -8.198208 8 C s 52 8.122303 2 C px
47 -8.068674 2 C s 333 -6.828657 15 C s
334 6.062844 15 C px 43 4.969504 2 C s
129 4.884507 6 C s 158 4.877752 7 C s
Vector 264 Occ=0.000000D+00 E= 1.597724D+00
MO Center= 1.4D+00, 2.2D-02, 3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.462525 6 C s 154 -8.459668 7 C s
268 -7.023048 12 C pz 228 -6.959284 10 C py
129 -5.051083 6 C s 158 5.047846 7 C s
300 -5.054345 14 C s 358 5.057710 16 C s
90 -4.860571 4 C s 187 4.864794 8 C s
Vector 265 Occ=0.000000D+00 E= 1.609466D+00
MO Center= 3.1D-01, -3.1D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -16.930805 4 C s 183 -16.920527 8 C s
47 16.268890 2 C s 300 6.650420 14 C s
358 6.653960 16 C s 329 -6.594698 15 C s
88 -4.216075 4 C py 82 4.036712 4 C s
179 4.035019 8 C s 51 -3.842542 2 C s
Vector 266 Occ=0.000000D+00 E= 1.622656D+00
MO Center= 6.1D-01, 4.8D-02, -2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.829967 15 C s 300 -10.986782 14 C s
358 -10.994561 16 C s 125 -7.580017 6 C s
154 -7.584045 7 C s 129 -7.139429 6 C s
158 -7.152434 7 C s 51 6.017204 2 C s
325 -4.081133 15 C s 268 4.043640 12 C pz
Vector 267 Occ=0.000000D+00 E= 1.624088D+00
MO Center= 6.8D-01, -5.5D-02, 9.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.555193 10 C s 261 -12.552673 12 C s
304 -8.650422 14 C s 362 8.651153 16 C s
86 8.196251 4 C s 183 -8.221970 8 C s
125 -3.683341 6 C s 154 3.684798 7 C s
262 3.229163 12 C px 223 -3.179665 10 C px
Vector 268 Occ=0.000000D+00 E= 1.628530D+00
MO Center= -1.0D-01, -3.0D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.310494 8 C py 304 7.299236 14 C s
362 -7.298737 16 C s 93 6.953716 4 C pz
129 6.396903 6 C s 158 -6.378672 7 C s
90 6.054397 4 C s 187 -6.065724 8 C s
226 -6.029548 10 C s 265 6.025817 12 C s
Vector 269 Occ=0.000000D+00 E= 1.638515D+00
MO Center= 6.9D-01, -1.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.951868 4 C s 183 13.945543 8 C s
47 -12.556943 2 C s 333 10.922397 15 C s
226 -6.705044 10 C s 265 -6.707809 12 C s
329 -5.437607 15 C s 51 4.318397 2 C s
43 4.010502 2 C s 48 -3.865801 2 C px
Vector 270 Occ=0.000000D+00 E= 1.655572D+00
MO Center= 2.1D-01, -5.4D-02, 7.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.525192 4 C s 183 -15.543972 8 C s
125 -11.279085 6 C s 154 11.280454 7 C s
222 -9.373444 10 C s 261 9.371183 12 C s
189 -6.277475 8 C py 93 -6.093858 4 C pz
264 4.936268 12 C pz 224 4.383196 10 C py
Vector 271 Occ=0.000000D+00 E= 1.660508D+00
MO Center= 1.5D+00, -4.6D-01, 5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.695849 2 C s 86 -9.398063 4 C s
183 -9.338846 8 C s 22 4.937356 1 Cl s
52 4.810154 2 C px 329 4.520734 15 C s
51 -4.476758 2 C s 129 3.686944 6 C s
158 3.701695 7 C s 333 3.473287 15 C s
Vector 272 Occ=0.000000D+00 E= 1.669156D+00
MO Center= 6.9D-01, -1.3D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.286434 10 C s 261 -28.294403 12 C s
86 22.501945 4 C s 183 -22.503372 8 C s
304 -10.893553 14 C s 362 10.895499 16 C s
224 -6.088263 10 C py 218 -6.030229 10 C s
257 6.031445 12 C s 262 5.915364 12 C px
Vector 273 Occ=0.000000D+00 E= 1.673442D+00
MO Center= 8.9D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.701563 15 C s 329 8.885420 15 C s
226 -8.096492 10 C s 265 -8.095093 12 C s
86 7.236395 4 C s 183 7.239838 8 C s
129 4.618355 6 C s 158 4.614675 7 C s
300 -3.906092 14 C s 358 -3.920804 16 C s
Vector 274 Occ=0.000000D+00 E= 1.700565D+00
MO Center= 5.3D-01, 1.6D-02, 7.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.643615 15 C s 47 11.202997 2 C s
358 -10.977288 16 C s 300 -10.859217 14 C s
226 10.769967 10 C s 265 10.814069 12 C s
51 -8.173206 2 C s 125 -7.958240 6 C s
154 -7.939034 7 C s 333 -7.723492 15 C s
Vector 275 Occ=0.000000D+00 E= 1.703500D+00
MO Center= 8.8D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 28.047429 10 C s 261 -28.081300 12 C s
300 15.022465 14 C s 358 -14.931590 16 C s
86 8.307645 4 C s 183 -8.307318 8 C s
268 6.853437 12 C pz 227 -6.061822 10 C px
228 6.075683 10 C py 218 -6.018145 10 C s
Vector 276 Occ=0.000000D+00 E= 1.709254D+00
MO Center= -5.5D-02, -9.1D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.857044 4 C s 183 15.870250 8 C s
329 9.101824 15 C s 22 7.236743 1 Cl s
47 -6.917968 2 C s 52 6.456029 2 C px
333 -4.989039 15 C s 82 -4.013615 4 C s
179 -4.015294 8 C s 325 -3.995920 15 C s
Vector 277 Occ=0.000000D+00 E= 1.730752D+00
MO Center= 1.3D+00, -3.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.927916 14 C s 362 -10.931011 16 C s
222 -7.773013 10 C s 261 7.784603 12 C s
90 6.030984 4 C s 187 -6.024257 8 C s
125 4.170389 6 C s 154 -4.168305 7 C s
129 3.718241 6 C s 158 -3.728064 7 C s
Vector 278 Occ=0.000000D+00 E= 1.740655D+00
MO Center= 4.9D-01, -8.0D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.314317 6 C s 154 -11.315117 7 C s
222 -10.833560 10 C s 261 10.816318 12 C s
304 6.918401 14 C s 362 -6.917201 16 C s
86 -5.854094 4 C s 183 5.875255 8 C s
263 4.540317 12 C py 225 4.373962 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.782300D+00
MO Center= 3.0D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 16.789177 2 C s 329 -13.693105 15 C s
183 -11.107766 8 C s 86 -10.643157 4 C s
300 8.494330 14 C s 358 8.194280 16 C s
222 7.977925 10 C s 261 7.640993 12 C s
330 4.633899 15 C px 50 4.376599 2 C pz
Vector 280 Occ=0.000000D+00 E= 1.783008D+00
MO Center= 4.7D-01, -2.2D-02, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 26.791632 4 C s 183 -26.635686 8 C s
125 -21.560205 6 C s 154 21.609973 7 C s
261 -19.118439 12 C s 222 19.011753 10 C s
358 -17.590684 16 C s 300 17.437687 14 C s
304 -12.438748 14 C s 362 12.457823 16 C s
Vector 281 Occ=0.000000D+00 E= 1.798346D+00
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -19.552730 4 C s 183 -19.492886 8 C s
51 17.911459 2 C s 47 14.578590 2 C s
222 14.470377 10 C s 261 14.529774 12 C s
129 -8.694728 6 C s 158 -8.673507 7 C s
329 -6.174119 15 C s 226 -5.934916 10 C s
Vector 282 Occ=0.000000D+00 E= 1.815348D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.396038 10 C s 265 7.264163 12 C s
86 -6.658352 4 C s 333 -5.835956 15 C s
51 -5.522255 2 C s 183 -5.532353 8 C s
154 5.370366 7 C s 125 5.267462 6 C s
449 2.995561 24 H s 47 2.894375 2 C s
Vector 283 Occ=0.000000D+00 E= 1.815916D+00
MO Center= 2.3D-01, -1.8D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -20.776730 8 C s 86 20.415877 4 C s
222 10.586806 10 C s 261 -10.539636 12 C s
304 -7.452802 14 C s 362 7.453666 16 C s
185 5.758058 8 C py 89 5.423475 4 C pz
179 5.193780 8 C s 82 -5.071456 4 C s
Vector 284 Occ=0.000000D+00 E= 1.825204D+00
MO Center= 5.5D-01, -2.5D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 38.087243 4 C s 183 -38.063168 8 C s
125 -20.595918 6 C s 154 20.586805 7 C s
222 18.916906 10 C s 261 -18.934058 12 C s
304 -15.703740 14 C s 362 15.700034 16 C s
82 -10.503104 4 C s 179 10.496169 8 C s
Vector 285 Occ=0.000000D+00 E= 1.844115D+00
MO Center= 8.1D-01, -2.2D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.575348 16 C s 300 9.290781 14 C s
183 -6.894006 8 C s 86 -6.598362 4 C s
329 -6.541871 15 C s 154 6.026820 7 C s
125 5.735730 6 C s 354 -4.093686 16 C s
296 -4.052554 14 C s 301 -3.747681 14 C px
Vector 286 Occ=0.000000D+00 E= 1.844678D+00
MO Center= 6.6D-01, -1.3D-02, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 33.854518 10 C s 261 -33.935477 12 C s
218 -11.764684 10 C s 257 11.798433 12 C s
264 -9.334048 12 C pz 224 -9.005210 10 C py
86 -7.859155 4 C s 241 -7.898046 10 C dzz
278 7.721029 12 C dyy 280 7.704804 12 C dzz
Vector 287 Occ=0.000000D+00 E= 1.854720D+00
MO Center= -1.0D-01, 1.5D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 22.215796 10 C s 261 22.141886 12 C s
47 15.189048 2 C s 86 -13.579760 4 C s
183 -13.589338 8 C s 300 -9.804171 14 C s
358 -9.821035 16 C s 6 9.106501 1 Cl s
218 -7.838067 10 C s 257 -7.815540 12 C s
Vector 288 Occ=0.000000D+00 E= 1.901330D+00
MO Center= 9.6D-01, -9.3D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.755027 15 C s 47 14.050640 2 C s
300 -13.930437 14 C s 358 -13.792453 16 C s
86 -9.916579 4 C s 183 -9.950843 8 C s
51 -9.347009 2 C s 154 6.313904 7 C s
125 6.152708 6 C s 6 5.488796 1 Cl s
Vector 289 Occ=0.000000D+00 E= 1.904146D+00
MO Center= 1.1D+00, -2.2D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.443308 10 C s 261 -21.472894 12 C s
125 15.783082 6 C s 154 -15.715491 7 C s
358 -15.667849 16 C s 300 15.570450 14 C s
296 -5.736689 14 C s 354 5.757404 16 C s
121 -5.358047 6 C s 257 5.383657 12 C s
Vector 290 Occ=0.000000D+00 E= 1.933200D+00
MO Center= 2.6D-01, 9.0D-02, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.040796 15 C s 300 -18.218906 14 C s
358 -18.226299 16 C s 51 11.626918 2 C s
47 11.095075 2 C s 226 -8.922604 10 C s
265 -8.921437 12 C s 325 -8.858744 15 C s
6 -7.979372 1 Cl s 222 6.386925 10 C s
Vector 291 Occ=0.000000D+00 E= 1.960084D+00
MO Center= 8.4D-01, -3.8D-02, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 34.773959 10 C s 261 -34.786870 12 C s
86 12.907021 4 C s 183 -12.901866 8 C s
304 -11.590269 14 C s 362 11.587442 16 C s
218 -8.977137 10 C s 257 8.981254 12 C s
224 -7.518365 10 C py 264 -7.197514 12 C pz
Vector 292 Occ=0.000000D+00 E= 1.986678D+00
MO Center= -9.3D-01, 1.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 29.099309 4 C s 183 29.096299 8 C s
47 -15.167811 2 C s 6 11.328272 1 Cl s
329 10.816571 15 C s 82 -10.381690 4 C s
179 -10.379277 8 C s 185 -6.788642 8 C py
200 -6.680387 8 C dyy 105 -6.552993 4 C dzz
Vector 293 Occ=0.000000D+00 E= 2.003516D+00
MO Center= 4.3D-01, -9.9D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 21.144641 10 C s 261 -21.157959 12 C s
125 17.595096 6 C s 154 -17.602186 7 C s
300 9.981870 14 C s 358 -9.982289 16 C s
86 -9.748953 4 C s 183 9.793254 8 C s
224 -5.679643 10 C py 264 -5.563244 12 C pz
Vector 294 Occ=0.000000D+00 E= 2.017013D+00
MO Center= -8.9D-02, -5.6D-02, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 35.470503 4 C s 183 35.465245 8 C s
47 -13.391195 2 C s 82 -12.316824 4 C s
179 -12.314764 8 C s 222 -11.355674 10 C s
261 -11.311845 12 C s 185 -9.889324 8 C py
89 9.290278 4 C pz 125 -9.106719 6 C s
Vector 295 Occ=0.000000D+00 E= 2.041576D+00
MO Center= 5.5D-02, -6.7D-02, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.006706 10 C s 261 -16.993169 12 C s
86 16.314717 4 C s 183 -16.346097 8 C s
304 -7.540670 14 C s 362 7.540448 16 C s
125 -7.399527 6 C s 154 7.406961 7 C s
185 6.202239 8 C py 89 5.848431 4 C pz
Vector 296 Occ=0.000000D+00 E= 2.087487D+00
MO Center= 4.9D-01, -9.4D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 19.142089 10 C s 261 19.185749 12 C s
226 -10.231396 10 C s 265 -10.238683 12 C s
218 -8.940318 10 C s 257 -8.948743 12 C s
51 7.328460 2 C s 22 6.363244 1 Cl s
280 -6.077280 12 C dzz 6 -5.958589 1 Cl s
Vector 297 Occ=0.000000D+00 E= 2.126496D+00
MO Center= 2.6D-01, -3.0D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 45.171122 4 C s 183 -45.155161 8 C s
125 -35.326586 6 C s 154 35.321808 7 C s
222 27.977954 10 C s 261 -27.966480 12 C s
304 -19.718541 14 C s 362 19.719581 16 C s
185 12.302402 8 C py 89 12.029148 4 C pz
Vector 298 Occ=0.000000D+00 E= 2.187335D+00
MO Center= 3.1D-01, -7.5D-02, 9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.819611 6 C s 154 -9.818993 7 C s
300 9.012378 14 C s 358 -9.008322 16 C s
107 5.272633 5 H s 204 -5.272671 9 H s
200 4.167435 8 C dyy 222 4.129371 10 C s
261 -4.136707 12 C s 243 3.849277 11 H s
Vector 299 Occ=0.000000D+00 E= 2.416597D+00
MO Center= -2.7D+00, 6.0D-01, -8.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.020503 4 C s 183 -10.018933 8 C s
222 6.673270 10 C s 261 -6.674569 12 C s
125 -3.568099 6 C s 154 3.568634 7 C s
185 3.489473 8 C py 304 -3.394909 14 C s
362 3.394869 16 C s 89 3.346535 4 C pz
Vector 300 Occ=0.000000D+00 E= 2.452739D+00
MO Center= -2.8D+00, 5.3D-01, -7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.799911 2 C s 51 -3.710698 2 C s
86 -2.685129 4 C s 183 -2.683596 8 C s
70 -2.637388 3 H s 22 2.613635 1 Cl s
54 -2.376420 2 C pz 43 -2.302729 2 C s
53 2.127291 2 C py 48 1.799213 2 C px
Vector 301 Occ=0.000000D+00 E= 2.508910D+00
MO Center= -2.6D+00, 6.1D-01, -8.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.149887 2 C s 125 -4.051811 6 C s
154 -4.052590 7 C s 86 3.571168 4 C s
183 3.573438 8 C s 129 -2.437629 6 C s
158 -2.437086 7 C s 47 2.279585 2 C s
52 2.047832 2 C px 30 1.799347 1 Cl dyz
Vector 302 Occ=0.000000D+00 E= 2.537817D+00
MO Center= -2.6D+00, 5.7D-01, -7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 12.460963 10 C s 261 -12.461244 12 C s
86 10.951153 4 C s 183 -10.950309 8 C s
125 5.820824 6 C s 154 -5.821114 7 C s
90 3.736799 4 C s 187 -3.736512 8 C s
129 3.506631 6 C s 158 -3.508185 7 C s
Vector 303 Occ=0.000000D+00 E= 2.589644D+00
MO Center= -2.4D+00, 4.8D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.721332 1 Cl s 52 7.714810 2 C px
129 4.705859 6 C s 158 4.705925 7 C s
51 -4.519979 2 C s 90 -2.938770 4 C s
187 -2.938608 8 C s 226 -2.658029 10 C s
265 -2.658037 12 C s 93 -2.204734 4 C pz
Vector 304 Occ=0.000000D+00 E= 2.667317D+00
MO Center= -2.4D+00, 5.5D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.116868 4 C s 183 -8.116654 8 C s
185 3.604157 8 C py 89 3.497033 4 C pz
82 -2.888260 4 C s 179 2.887956 8 C s
304 -2.689866 14 C s 362 2.689670 16 C s
125 -1.980369 6 C s 154 1.981380 7 C s
Vector 305 Occ=0.000000D+00 E= 2.736689D+00
MO Center= -1.6D+00, 4.4D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.516227 2 C s 51 5.609876 2 C s
333 5.427725 15 C s 86 -5.101422 4 C s
183 -5.100740 8 C s 226 -4.864596 10 C s
265 -4.865195 12 C s 22 -4.155900 1 Cl s
43 -3.364705 2 C s 50 2.954106 2 C pz
Vector 306 Occ=0.000000D+00 E= 2.814002D+00
MO Center= -1.3D+00, 4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.704863 1 Cl s 48 3.828652 2 C px
47 3.749142 2 C s 86 -2.179282 4 C s
183 -2.179044 8 C s 61 -1.809927 2 C dxx
43 -1.754682 2 C s 333 -1.618793 15 C s
16 1.539637 1 Cl px 19 1.470488 1 Cl px
Vector 307 Occ=0.000000D+00 E= 2.829737D+00
MO Center= -7.4D-02, -1.3D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.178199 2 C s 86 -5.788746 4 C s
183 -5.791842 8 C s 329 4.267104 15 C s
6 -3.683536 1 Cl s 125 3.506101 6 C s
154 3.507508 7 C s 300 -3.151369 14 C s
358 -3.152526 16 C s 129 -2.519324 6 C s
Vector 308 Occ=0.000000D+00 E= 2.867634D+00
MO Center= 1.4D-01, 6.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.617088 10 C s 261 -9.617301 12 C s
300 4.673987 14 C s 358 -4.673342 16 C s
304 -3.657142 14 C s 362 3.656808 16 C s
86 3.260245 4 C s 183 -3.263286 8 C s
125 1.876616 6 C s 154 -1.874946 7 C s
Vector 309 Occ=0.000000D+00 E= 2.872915D+00
MO Center= 3.0D-01, -3.0D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.884215 15 C s 129 -3.511429 6 C s
158 -3.511437 7 C s 86 3.290794 4 C s
183 3.285456 8 C s 222 -2.980320 10 C s
261 -2.990025 12 C s 22 -2.593107 1 Cl s
52 -2.258895 2 C px 51 2.142988 2 C s
Vector 310 Occ=0.000000D+00 E= 2.896986D+00
MO Center= 1.4D+00, -2.2D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.845933 2 C s 329 -5.395852 15 C s
333 5.083628 15 C s 226 -4.117709 10 C s
265 -4.117693 12 C s 6 -2.666649 1 Cl s
22 -2.490504 1 Cl s 68 2.404494 3 H s
449 2.135441 24 H s 50 1.753786 2 C pz
Vector 311 Occ=0.000000D+00 E= 2.916790D+00
MO Center= 1.5D+00, -4.0D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.972556 14 C s 358 -2.972438 16 C s
86 -2.642730 4 C s 183 2.645016 8 C s
381 -1.932670 17 H s 401 1.932211 19 H s
185 -1.600431 8 C py 89 -1.546740 4 C pz
125 1.493208 6 C s 154 -1.495542 7 C s
Vector 312 Occ=0.000000D+00 E= 2.931643D+00
MO Center= 6.5D-01, -3.8D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.903456 4 C s 183 8.907689 8 C s
47 -5.193406 2 C s 329 4.091253 15 C s
125 -2.723248 6 C s 154 -2.726404 7 C s
222 -2.624401 10 C s 261 -2.618848 12 C s
333 -2.263960 15 C s 82 -2.079269 4 C s
Vector 313 Occ=0.000000D+00 E= 2.975560D+00
MO Center= 8.7D-01, 2.9D-02, 2.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.995139 14 C s 358 -3.986423 16 C s
304 -2.660380 14 C s 362 2.657849 16 C s
267 -2.462744 12 C py 229 -2.380977 10 C pz
90 -2.354299 4 C s 187 2.355659 8 C s
222 -2.278017 10 C s 261 2.270263 12 C s
Vector 314 Occ=0.000000D+00 E= 2.978059D+00
MO Center= 5.3D-01, -2.0D-02, 4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.843534 2 C s 333 2.754069 15 C s
48 2.443661 2 C px 222 2.241543 10 C s
261 2.245759 12 C s 68 -2.035465 3 H s
439 1.717190 23 H s 6 1.527135 1 Cl s
449 1.443404 24 H s 226 -1.368455 10 C s
Vector 315 Occ=0.000000D+00 E= 3.007381D+00
MO Center= 9.2D-01, 3.6D-02, -9.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.683948 14 C s 358 7.687731 16 C s
222 -5.827340 10 C s 261 -5.828984 12 C s
86 5.639261 4 C s 183 5.642430 8 C s
51 3.659176 2 C s 329 -3.316896 15 C s
129 -2.809696 6 C s 158 -2.809492 7 C s
Vector 316 Occ=0.000000D+00 E= 3.044468D+00
MO Center= 1.6D+00, -2.7D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.384389 2 C s 86 -5.368749 4 C s
183 -5.394791 8 C s 333 -5.277956 15 C s
329 -3.882759 15 C s 222 3.329722 10 C s
261 3.331355 12 C s 449 -2.923905 24 H s
419 2.850165 21 H s 459 2.855388 25 H s
Vector 317 Occ=0.000000D+00 E= 3.059893D+00
MO Center= 1.4D+00, -2.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.444793 4 C s 183 -8.440155 8 C s
125 -7.070616 6 C s 154 7.068137 7 C s
304 -4.930036 14 C s 362 4.932129 16 C s
222 -2.752632 10 C s 261 2.748784 12 C s
89 2.441851 4 C pz 185 2.388814 8 C py
Vector 318 Occ=0.000000D+00 E= 3.083947D+00
MO Center= 6.5D-01, -3.2D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.187832 4 C s 183 8.175822 8 C s
51 7.281427 2 C s 329 6.167352 15 C s
222 -5.477332 10 C s 261 -5.475970 12 C s
226 -4.341826 10 C s 265 -4.344270 12 C s
330 -4.017680 15 C px 333 3.814369 15 C s
Vector 319 Occ=0.000000D+00 E= 3.101062D+00
MO Center= -1.9D-01, -2.3D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.661433 14 C s 358 7.659760 16 C s
329 -6.868966 15 C s 222 -5.113104 10 C s
261 -5.114966 12 C s 86 4.171458 4 C s
183 4.170968 8 C s 301 -2.093220 14 C px
359 -2.054024 16 C px 129 -1.811138 6 C s
Vector 320 Occ=0.000000D+00 E= 3.130223D+00
MO Center= 2.9D-01, -3.9D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.205030 14 C s 358 -4.184744 16 C s
126 -3.538414 6 C px 155 3.527078 7 C px
379 2.603082 17 H s 399 -2.592237 19 H s
183 2.383138 8 C s 86 -2.342418 4 C s
225 1.978578 10 C pz 263 1.887852 12 C py
Vector 321 Occ=0.000000D+00 E= 3.132088D+00
MO Center= 1.1D+00, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.964610 2 C s 86 -4.897541 4 C s
183 -4.885607 8 C s 329 3.808025 15 C s
22 -3.248736 1 Cl s 129 -2.897529 6 C s
158 -2.911017 7 C s 358 -2.763530 16 C s
90 2.728072 4 C s 300 -2.731618 14 C s
Vector 322 Occ=0.000000D+00 E= 3.154794D+00
MO Center= 5.5D-01, -9.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.158935 4 C s 183 -5.153074 8 C s
125 -4.699687 6 C s 154 4.700255 7 C s
222 4.184768 10 C s 261 -4.185506 12 C s
243 -2.682676 11 H s 282 2.683474 13 H s
389 2.643496 18 H s 409 -2.643714 20 H s
Vector 323 Occ=0.000000D+00 E= 3.178854D+00
MO Center= 1.1D+00, -4.3D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.614904 2 C s 329 8.470168 15 C s
333 5.938988 15 C s 22 -5.063089 1 Cl s
222 -4.186097 10 C s 261 -4.180749 12 C s
129 -4.030146 6 C s 158 -4.027557 7 C s
226 -3.764261 10 C s 265 -3.767468 12 C s
Vector 324 Occ=0.000000D+00 E= 3.194476D+00
MO Center= 1.6D+00, -3.0D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.669623 6 C s 154 -4.674146 7 C s
300 4.529076 14 C s 358 -4.541404 16 C s
302 4.464360 14 C py 361 4.390332 16 C pz
429 3.931281 22 H s 469 -3.929770 26 H s
86 -3.720665 4 C s 183 3.724123 8 C s
Vector 325 Occ=0.000000D+00 E= 3.218200D+00
MO Center= 1.4D-01, -2.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.643103 2 C s 226 -3.252960 10 C s
265 -3.253101 12 C s 22 -3.083587 1 Cl s
86 -3.087799 4 C s 183 -3.082586 8 C s
68 2.750748 3 H s 47 2.638722 2 C s
90 2.582040 4 C s 187 2.581817 8 C s
Vector 326 Occ=0.000000D+00 E= 3.235221D+00
MO Center= 2.4D-01, -1.4D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.584307 6 C s 154 -6.578733 7 C s
86 -3.538252 4 C s 183 3.537552 8 C s
300 2.342381 14 C s 358 -2.337086 16 C s
157 2.286448 7 C pz 222 -2.282264 10 C s
261 2.281012 12 C s 127 2.177847 6 C py
Vector 327 Occ=0.000000D+00 E= 3.261228D+00
MO Center= 6.7D-01, -1.3D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.860768 14 C s 358 5.860184 16 C s
125 4.894768 6 C s 154 4.897643 7 C s
22 4.166794 1 Cl s 86 -3.734103 4 C s
183 -3.733487 8 C s 107 -3.097177 5 H s
204 -3.094515 9 H s 89 -2.845569 4 C pz
Vector 328 Occ=0.000000D+00 E= 3.302531D+00
MO Center= 1.1D+00, -4.6D-01, 5.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.373775 4 C s 183 2.384313 8 C s
300 -2.296135 14 C s 358 -2.296909 16 C s
107 2.090377 5 H s 204 2.095071 9 H s
47 2.064407 2 C s 51 2.014680 2 C s
82 -1.860462 4 C s 179 -1.864282 8 C s
Vector 329 Occ=0.000000D+00 E= 3.307357D+00
MO Center= 5.1D-01, -2.7D-02, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.509299 4 C s 183 7.490044 8 C s
222 -6.272552 10 C s 261 -6.273653 12 C s
51 6.010133 2 C s 300 4.619909 14 C s
358 4.624266 16 C s 47 -4.321957 2 C s
226 -4.289694 10 C s 265 -4.288810 12 C s
Vector 330 Occ=0.000000D+00 E= 3.318854D+00
MO Center= 3.7D-01, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.359867 4 C s 183 -9.367042 8 C s
125 -8.848164 6 C s 154 8.847047 7 C s
185 4.297101 8 C py 89 4.129664 4 C pz
155 3.484378 7 C px 126 -3.406214 6 C px
300 -2.897708 14 C s 358 2.892644 16 C s
Vector 331 Occ=0.000000D+00 E= 3.341221D+00
MO Center= -7.8D-03, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.389899 10 C s 261 -8.393175 12 C s
86 7.605991 4 C s 183 -7.600601 8 C s
264 -4.992848 12 C pz 224 -4.735073 10 C py
304 -4.621732 14 C s 362 4.622195 16 C s
389 4.634107 18 H s 409 -4.631209 20 H s
Vector 332 Occ=0.000000D+00 E= 3.364143D+00
MO Center= 2.9D-01, 1.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.907678 10 C s 265 5.909462 12 C s
51 -5.030855 2 C s 333 -4.392250 15 C s
47 -4.065688 2 C s 222 3.927075 10 C s
261 3.923308 12 C s 329 -2.575796 15 C s
439 -2.217162 23 H s 300 -2.198671 14 C s
Vector 333 Occ=0.000000D+00 E= 3.382618D+00
MO Center= -1.7D-01, -1.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.084038 15 C s 47 5.633248 2 C s
300 -5.107761 14 C s 358 -5.109988 16 C s
125 2.805028 6 C s 154 2.801591 7 C s
86 -2.740640 4 C s 183 -2.743637 8 C s
222 2.332871 10 C s 261 2.328075 12 C s
Vector 334 Occ=0.000000D+00 E= 3.393193D+00
MO Center= 9.5D-01, -4.6D-02, 9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.685313 10 C s 261 -4.695616 12 C s
264 -4.527514 12 C pz 224 -4.249332 10 C py
243 3.730821 11 H s 282 -3.733432 13 H s
304 -3.062077 14 C s 362 3.060815 16 C s
125 2.549617 6 C s 154 -2.549871 7 C s
Vector 335 Occ=0.000000D+00 E= 3.398011D+00
MO Center= 4.9D-01, -2.9D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.693960 15 C s 439 2.415086 23 H s
47 2.318288 2 C s 154 2.177782 7 C s
125 2.158011 6 C s 330 -2.084282 15 C px
243 -1.819378 11 H s 409 1.820749 20 H s
282 -1.807802 13 H s 389 1.815433 18 H s
Vector 336 Occ=0.000000D+00 E= 3.414444D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.365890 4 C s 183 -16.366207 8 C s
222 12.548903 10 C s 261 -12.547131 12 C s
125 -9.990074 6 C s 154 9.988032 7 C s
304 -7.245897 14 C s 362 7.247377 16 C s
185 6.408197 8 C py 89 6.231245 4 C pz
Vector 337 Occ=0.000000D+00 E= 3.443028D+00
MO Center= 1.5D+00, -2.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.087507 15 C s 449 -2.596695 24 H s
300 -2.115323 14 C s 358 -2.113236 16 C s
330 -2.032024 15 C px 68 -1.972642 3 H s
261 1.674376 12 C s 222 1.664888 10 C s
334 1.246798 15 C px 305 -1.213055 14 C px
Vector 338 Occ=0.000000D+00 E= 3.448824D+00
MO Center= 1.3D+00, -2.4D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.232830 15 C s 300 -4.290715 14 C s
358 -4.305279 16 C s 47 3.111639 2 C s
451 -2.354183 24 H s 51 -2.338122 2 C s
334 -2.019041 15 C px 303 -1.976292 14 C pz
360 1.926630 16 C py 332 -1.865842 15 C pz
Vector 339 Occ=0.000000D+00 E= 3.453243D+00
MO Center= 5.1D-01, -1.4D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.126299 4 C s 183 -3.119754 8 C s
185 2.833934 8 C py 300 2.712418 14 C s
358 -2.686448 16 C s 261 -2.640465 12 C s
222 2.624233 10 C s 89 2.576196 4 C pz
107 2.477871 5 H s 204 -2.478764 9 H s
Vector 340 Occ=0.000000D+00 E= 3.469588D+00
MO Center= -5.4D-03, -3.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.684074 2 C s 47 4.376210 2 C s
226 -4.274297 10 C s 265 -4.270580 12 C s
333 2.608937 15 C s 222 -2.432571 10 C s
261 -2.440618 12 C s 87 1.810826 4 C px
184 1.791204 8 C px 262 1.766741 12 C px
Vector 341 Occ=0.000000D+00 E= 3.472823D+00
MO Center= 1.1D+00, -1.3D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.678951 10 C s 261 -9.680214 12 C s
86 6.266981 4 C s 183 -6.263593 8 C s
300 4.624123 14 C s 358 -4.618216 16 C s
224 -3.571273 10 C py 264 -3.586083 12 C pz
125 -3.140894 6 C s 154 3.139483 7 C s
Vector 342 Occ=0.000000D+00 E= 3.493883D+00
MO Center= 3.4D-01, -3.2D-04, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.462271 2 C s 226 -4.777000 10 C s
265 -4.774928 12 C s 47 -4.151493 2 C s
333 3.786239 15 C s 329 3.111423 15 C s
129 -3.023212 6 C s 158 -3.025588 7 C s
22 -2.743527 1 Cl s 90 2.752293 4 C s
Vector 343 Occ=0.000000D+00 E= 3.518816D+00
MO Center= 9.9D-01, -2.3D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 19.545657 4 C s 183 -19.535252 8 C s
222 13.042926 10 C s 261 -13.046403 12 C s
125 -11.791826 6 C s 154 11.786906 7 C s
304 -8.951520 14 C s 362 8.954328 16 C s
300 -6.450885 14 C s 358 6.437854 16 C s
Vector 344 Occ=0.000000D+00 E= 3.536430D+00
MO Center= -1.6D-01, 6.7D-03, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.075360 4 C s 183 -6.067896 8 C s
125 -5.749037 6 C s 154 5.746784 7 C s
222 3.184114 10 C s 261 -3.187611 12 C s
88 2.561911 4 C py 127 -2.513154 6 C py
186 2.480119 8 C pz 93 2.329032 4 C pz
Vector 345 Occ=0.000000D+00 E= 3.539119D+00
MO Center= 1.6D+00, -4.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 5.777248 8 C s 86 5.720907 4 C s
300 -4.441122 14 C s 358 -4.455300 16 C s
51 -3.391871 2 C s 226 3.340010 10 C s
265 3.333641 12 C s 185 -3.211028 8 C py
52 -3.159792 2 C px 266 -3.095252 12 C px
Vector 346 Occ=0.000000D+00 E= 3.554510D+00
MO Center= 3.5D-01, -3.0D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.262305 15 C s 86 4.385407 4 C s
183 4.368806 8 C s 300 -3.767077 14 C s
358 -3.765387 16 C s 47 -3.570088 2 C s
125 -3.269025 6 C s 154 -3.260724 7 C s
51 2.180245 2 C s 185 -1.870943 8 C py
Vector 347 Occ=0.000000D+00 E= 3.578615D+00
MO Center= 4.1D-01, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.448600 4 C s 183 6.479287 8 C s
329 4.954066 15 C s 300 -2.902020 14 C s
358 -2.899994 16 C s 47 -2.604997 2 C s
82 -2.247349 4 C s 179 -2.253987 8 C s
52 2.064324 2 C px 379 2.046341 17 H s
Vector 348 Occ=0.000000D+00 E= 3.592608D+00
MO Center= 1.0D+00, 1.2D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.409750 4 C s 183 -14.409661 8 C s
222 11.095326 10 C s 261 -11.097682 12 C s
304 -5.935371 14 C s 362 5.936805 16 C s
125 -5.642369 6 C s 154 5.647767 7 C s
129 4.288288 6 C s 158 -4.280208 7 C s
Vector 349 Occ=0.000000D+00 E= 3.599637D+00
MO Center= 1.4D+00, -1.8D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.301965 4 C s 183 -10.291342 8 C s
222 8.686541 10 C s 261 -8.679774 12 C s
304 -5.359860 14 C s 362 5.357072 16 C s
185 4.137965 8 C py 89 3.949779 4 C pz
125 -3.086084 6 C s 154 3.078942 7 C s
Vector 350 Occ=0.000000D+00 E= 3.604568D+00
MO Center= -3.6D-02, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.594742 2 C s 226 -5.048154 10 C s
265 -5.055293 12 C s 129 -4.750151 6 C s
158 -4.746675 7 C s 333 3.086930 15 C s
186 2.332607 8 C pz 88 -2.194432 4 C py
90 2.192176 4 C s 187 2.190242 8 C s
Vector 351 Occ=0.000000D+00 E= 3.621209D+00
MO Center= -1.7D-01, 5.7D-02, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.176672 10 C s 261 -3.169357 12 C s
125 -2.631614 6 C s 154 2.624642 7 C s
93 -2.253278 4 C pz 184 2.209994 8 C px
87 -2.151401 4 C px 88 -2.145852 4 C py
186 -2.147674 8 C pz 189 -2.143365 8 C py
Vector 352 Occ=0.000000D+00 E= 3.645210D+00
MO Center= 8.0D-01, -2.2D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -5.406131 12 C s 222 5.279650 10 C s
300 4.399786 14 C s 358 -4.256074 16 C s
125 2.227247 6 C s 154 -2.107348 7 C s
183 -2.049399 8 C s 429 -2.051272 22 H s
469 2.044512 26 H s 86 1.672950 4 C s
Vector 353 Occ=0.000000D+00 E= 3.645614D+00
MO Center= 3.3D-01, -7.2D-02, 8.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -7.388584 4 C s 183 -7.287830 8 C s
47 7.184703 2 C s 51 -6.877522 2 C s
329 -5.942034 15 C s 358 2.984826 16 C s
300 2.762429 14 C s 330 2.675035 15 C px
222 -2.583970 10 C s 226 2.508751 10 C s
Vector 354 Occ=0.000000D+00 E= 3.656052D+00
MO Center= 3.6D-01, -3.3D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.580762 4 C s 183 -14.601624 8 C s
125 -10.617953 6 C s 154 10.620534 7 C s
185 5.803233 8 C py 89 5.663345 4 C pz
129 5.241021 6 C s 158 -5.236163 7 C s
82 -3.581719 4 C s 179 3.588772 8 C s
Vector 355 Occ=0.000000D+00 E= 3.665455D+00
MO Center= 4.6D-01, -8.8D-03, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.458692 4 C s 183 6.424984 8 C s
300 5.640455 14 C s 358 5.640567 16 C s
329 -4.946856 15 C s 222 -4.453438 10 C s
261 -4.454780 12 C s 82 -3.121860 4 C s
179 -3.113809 8 C s 185 -3.043427 8 C py
Vector 356 Occ=0.000000D+00 E= 3.666891D+00
MO Center= 7.1D-01, -7.9D-03, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.680948 2 C s 86 -9.420826 4 C s
183 -9.394904 8 C s 222 7.974131 10 C s
261 7.979925 12 C s 51 -3.405641 2 C s
129 3.217775 6 C s 158 3.225815 7 C s
88 -3.194424 4 C py 186 2.837264 8 C pz
Vector 357 Occ=0.000000D+00 E= 3.679434D+00
MO Center= 1.7D-01, -3.6D-02, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.822136 4 C s 183 -6.811061 8 C s
49 2.202356 2 C py 88 2.038685 4 C py
50 1.928169 2 C pz 186 1.916878 8 C pz
222 -1.695862 10 C s 261 1.701614 12 C s
156 1.462697 7 C py 128 1.432259 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.692433D+00
MO Center= 3.3D-01, -1.8D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.696318 10 C s 261 -7.684778 12 C s
304 -3.571081 14 C s 362 3.572329 16 C s
300 3.131149 14 C s 358 -3.135681 16 C s
125 -2.984248 6 C s 154 2.986868 7 C s
183 -2.858876 8 C s 86 2.834101 4 C s
Vector 359 Occ=0.000000D+00 E= 3.697235D+00
MO Center= 1.4D+00, -3.0D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 8.797308 10 C s 261 -8.730341 12 C s
86 -5.657016 4 C s 183 5.060797 8 C s
358 -4.969245 16 C s 300 4.863665 14 C s
264 -4.686336 12 C pz 224 -4.576934 10 C py
125 4.148399 6 C s 154 -4.035714 7 C s
Vector 360 Occ=0.000000D+00 E= 3.697603D+00
MO Center= 6.0D-01, -2.6D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 12.156892 8 C s 86 11.889900 4 C s
47 -9.506864 2 C s 329 -7.058821 15 C s
51 -4.224729 2 C s 185 -4.209145 8 C py
226 3.949513 10 C s 265 3.968581 12 C s
89 3.708535 4 C pz 88 3.432217 4 C py
Vector 361 Occ=0.000000D+00 E= 3.708207D+00
MO Center= 4.5D-01, 6.5D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.569244 4 C s 183 7.565591 8 C s
51 7.376475 2 C s 222 -5.622787 10 C s
261 -5.624148 12 C s 329 4.681093 15 C s
333 4.035411 15 C s 82 -3.164249 4 C s
179 -3.163539 8 C s 330 -2.842322 15 C px
Vector 362 Occ=0.000000D+00 E= 3.724887D+00
MO Center= 1.3D+00, -7.2D-02, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 3.098014 10 C s 261 3.101346 12 C s
330 2.654776 15 C px 218 -2.413722 10 C s
257 -2.414308 12 C s 47 -2.235288 2 C s
243 2.199495 11 H s 282 2.198756 13 H s
359 -2.143576 16 C px 51 2.120152 2 C s
Vector 363 Occ=0.000000D+00 E= 3.738702D+00
MO Center= 6.1D-01, -1.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.301024 4 C s 183 -6.319567 8 C s
125 4.851289 6 C s 154 -4.841449 7 C s
222 4.466888 10 C s 261 -4.459928 12 C s
223 -3.717665 10 C px 262 3.724626 12 C px
419 1.925819 21 H s 459 -1.923420 25 H s
Vector 364 Occ=0.000000D+00 E= 3.753969D+00
MO Center= 1.2D+00, -2.4D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.469498 4 C s 183 14.470929 8 C s
222 -8.287810 10 C s 261 -8.285645 12 C s
125 -6.232539 6 C s 154 -6.245196 7 C s
329 6.101716 15 C s 47 -5.966523 2 C s
185 -5.769278 8 C py 89 5.565920 4 C pz
Vector 365 Occ=0.000000D+00 E= 3.774831D+00
MO Center= 3.7D-01, -4.2D-02, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 18.283372 4 C s 183 -18.269847 8 C s
222 15.548797 10 C s 261 -15.555194 12 C s
125 -9.165560 6 C s 154 9.161041 7 C s
304 -9.188919 14 C s 362 9.187238 16 C s
185 6.230844 8 C py 89 5.840620 4 C pz
Vector 366 Occ=0.000000D+00 E= 3.782427D+00
MO Center= 7.6D-01, 3.7D-02, -1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.387407 2 C s 129 -2.673856 6 C s
158 -2.663743 7 C s 183 2.262651 8 C s
86 2.214446 4 C s 47 2.177084 2 C s
268 -2.118061 12 C pz 65 -2.054457 2 C dyz
228 2.036190 10 C py 22 -1.815186 1 Cl s
Vector 367 Occ=0.000000D+00 E= 3.798150D+00
MO Center= 4.1D-01, -8.9D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.479026 2 C s 86 4.332139 4 C s
183 4.321927 8 C s 329 3.919596 15 C s
222 -3.658197 10 C s 261 -3.665408 12 C s
300 -2.731262 14 C s 358 -2.733773 16 C s
89 2.268685 4 C pz 52 -2.256357 2 C px
Vector 368 Occ=0.000000D+00 E= 3.812440D+00
MO Center= 9.2D-01, -4.1D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.402735 6 C s 154 6.404327 7 C s
86 6.005316 4 C s 183 -6.006497 8 C s
155 3.359963 7 C px 126 -3.296748 6 C px
304 -2.569482 14 C s 362 2.567627 16 C s
222 2.372379 10 C s 261 -2.371488 12 C s
Vector 369 Occ=0.000000D+00 E= 3.827099D+00
MO Center= 1.3D+00, -3.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.263030 4 C s 183 5.273946 8 C s
329 -4.304968 15 C s 300 2.783129 14 C s
358 2.783262 16 C s 52 2.687047 2 C px
22 2.420090 1 Cl s 218 -2.030713 10 C s
257 -2.032127 12 C s 330 1.805559 15 C px
Vector 370 Occ=0.000000D+00 E= 3.856010D+00
MO Center= 8.4D-02, -2.2D-02, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.773833 2 C s 226 -4.124740 10 C s
265 -4.125518 12 C s 333 3.334587 15 C s
51 2.993578 2 C s 50 2.358344 2 C pz
86 -2.346783 4 C s 183 -2.329362 8 C s
49 -2.069658 2 C py 185 1.886414 8 C py
Vector 371 Occ=0.000000D+00 E= 3.867349D+00
MO Center= 1.1D+00, -2.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.703058 4 C s 183 -3.698609 8 C s
222 3.268995 10 C s 261 -3.275762 12 C s
304 -2.046459 14 C s 362 2.046462 16 C s
121 1.662962 6 C s 150 -1.664898 7 C s
389 -1.617555 18 H s 409 1.617928 20 H s
Vector 372 Occ=0.000000D+00 E= 3.876609D+00
MO Center= 6.3D-01, -2.9D-02, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.944002 4 C s 183 -4.947460 8 C s
300 -2.722704 14 C s 358 2.721163 16 C s
222 -2.512441 10 C s 261 2.511688 12 C s
125 -2.489898 6 C s 154 2.490803 7 C s
304 -2.382348 14 C s 362 2.383093 16 C s
Vector 373 Occ=0.000000D+00 E= 3.886030D+00
MO Center= 5.0D-01, -9.7D-03, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.082072 6 C s 154 -3.074201 7 C s
155 -2.431259 7 C px 126 2.408686 6 C px
261 2.287736 12 C s 222 -2.250634 10 C s
183 -2.062594 8 C s 379 -2.007693 17 H s
399 2.014199 19 H s 86 1.993939 4 C s
Vector 374 Occ=0.000000D+00 E= 3.890484D+00
MO Center= 2.1D-01, -1.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 10.460522 4 C s 183 10.448035 8 C s
47 -6.607834 2 C s 226 5.457374 10 C s
265 5.464302 12 C s 333 -5.025233 15 C s
222 -4.485700 10 C s 261 -4.475283 12 C s
22 4.197021 1 Cl s 329 -3.936635 15 C s
Vector 375 Occ=0.000000D+00 E= 3.894399D+00
MO Center= 1.1D+00, -2.5D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.196243 2 C s 300 5.641380 14 C s
358 5.648378 16 C s 222 -4.594893 10 C s
261 -4.570849 12 C s 329 -3.462344 15 C s
218 2.009910 10 C s 257 2.005764 12 C s
43 -1.977464 2 C s 48 1.912708 2 C px
Vector 376 Occ=0.000000D+00 E= 3.905871D+00
MO Center= 4.7D-01, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.524246 4 C s 183 -11.522014 8 C s
125 -7.861788 6 C s 154 7.876839 7 C s
222 6.749568 10 C s 261 -6.781243 12 C s
185 4.804308 8 C py 89 4.587971 4 C pz
129 4.142403 6 C s 158 -4.133317 7 C s
Vector 377 Occ=0.000000D+00 E= 3.911415D+00
MO Center= -8.0D-02, 1.7D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.352559 2 C s 226 -7.158332 10 C s
265 -7.143845 12 C s 333 5.143458 15 C s
22 -3.066534 1 Cl s 54 3.053527 2 C pz
53 -2.713472 2 C py 90 2.306217 4 C s
187 2.291536 8 C s 43 2.219217 2 C s
Vector 378 Occ=0.000000D+00 E= 3.934365D+00
MO Center= 6.7D-01, -2.6D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.074529 6 C s 154 -10.076236 7 C s
86 -6.922023 4 C s 183 6.931936 8 C s
304 5.205521 14 C s 362 -5.204955 16 C s
185 -3.363173 8 C py 89 -3.231479 4 C pz
222 -2.964679 10 C s 261 2.970429 12 C s
Vector 379 Occ=0.000000D+00 E= 3.954288D+00
MO Center= 7.1D-01, -3.0D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.146640 2 C s 183 -2.558020 8 C s
86 -2.540988 4 C s 51 2.487394 2 C s
333 2.395757 15 C s 43 -2.118020 2 C s
50 2.020133 2 C pz 226 -1.862308 10 C s
265 -1.867072 12 C s 49 -1.780143 2 C py
Vector 380 Occ=0.000000D+00 E= 3.962793D+00
MO Center= 1.2D+00, -2.5D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.947151 10 C s 261 -10.942018 12 C s
125 5.921933 6 C s 154 -5.931558 7 C s
300 3.737216 14 C s 358 -3.738057 16 C s
86 -3.303730 4 C s 183 3.293457 8 C s
224 -3.035126 10 C py 264 -3.017197 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.974431D+00
MO Center= 4.0D-01, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.868049 2 C s 125 -4.805298 6 C s
154 -4.798515 7 C s 329 3.610763 15 C s
300 -2.797365 14 C s 358 -2.795011 16 C s
68 -2.562843 3 H s 86 2.241621 4 C s
183 2.251543 8 C s 185 -2.249121 8 C py
Vector 382 Occ=0.000000D+00 E= 3.986066D+00
MO Center= 6.5D-01, -4.2D-02, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.123754 4 C s 183 -6.142404 8 C s
125 -5.831575 6 C s 154 5.831879 7 C s
222 3.924171 10 C s 261 -3.918928 12 C s
129 2.771749 6 C s 158 -2.767860 7 C s
300 2.274238 14 C s 358 -2.274504 16 C s
Vector 383 Occ=0.000000D+00 E= 3.993540D+00
MO Center= 5.2D-01, -1.8D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.694265 4 C s 183 -15.718209 8 C s
222 12.280379 10 C s 261 -12.277887 12 C s
125 -8.609823 6 C s 154 8.612693 7 C s
129 4.995740 6 C s 158 -4.988798 7 C s
82 -4.745320 4 C s 179 4.753166 8 C s
Vector 384 Occ=0.000000D+00 E= 4.007659D+00
MO Center= 8.0D-01, -8.6D-03, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.417642 4 C s 183 13.380833 8 C s
47 -8.345442 2 C s 51 6.147063 2 C s
329 5.649700 15 C s 82 -4.344586 4 C s
179 -4.334256 8 C s 185 -3.518325 8 C py
89 3.337177 4 C pz 261 -3.237889 12 C s
Vector 385 Occ=0.000000D+00 E= 4.024645D+00
MO Center= 4.6D-01, -2.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.864960 4 C s 183 -14.877308 8 C s
222 8.161295 10 C s 261 -8.147765 12 C s
125 -6.801119 6 C s 154 6.800006 7 C s
185 5.670072 8 C py 89 5.342921 4 C pz
129 5.033536 6 C s 158 -5.028336 7 C s
Vector 386 Occ=0.000000D+00 E= 4.029008D+00
MO Center= 1.2D+00, -5.7D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.368667 2 C s 261 -3.153177 12 C s
222 -3.134078 10 C s 47 -2.352484 2 C s
158 -2.244637 7 C s 129 -2.227223 6 C s
86 1.983376 4 C s 183 1.932011 8 C s
90 1.784611 4 C s 187 1.774398 8 C s
Vector 387 Occ=0.000000D+00 E= 4.045308D+00
MO Center= 6.1D-01, -3.4D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.113122 4 C s 183 -12.913814 8 C s
185 6.336379 8 C py 89 5.961096 4 C pz
82 -5.300382 4 C s 179 5.232198 8 C s
300 -4.675038 14 C s 125 -4.623330 6 C s
358 4.627182 16 C s 154 4.593010 7 C s
Vector 388 Occ=0.000000D+00 E= 4.045592D+00
MO Center= 1.1D+00, -1.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 7.576191 8 C s 86 7.253353 4 C s
261 -3.163636 12 C s 222 -3.082482 10 C s
52 -2.715350 2 C px 47 -2.622362 2 C s
179 -2.591587 8 C s 22 -2.548262 1 Cl s
68 2.538428 3 H s 82 -2.461234 4 C s
Vector 389 Occ=0.000000D+00 E= 4.059201D+00
MO Center= 8.6D-01, -3.3D-01, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.174449 4 C s 183 12.186401 8 C s
82 -5.031031 4 C s 179 -5.034555 8 C s
185 -4.427570 8 C py 22 -4.358841 1 Cl s
52 -4.159947 2 C px 89 4.167112 4 C pz
333 4.086165 15 C s 47 -3.776847 2 C s
Vector 390 Occ=0.000000D+00 E= 4.072632D+00
MO Center= 8.8D-01, -1.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.656822 4 C s 183 9.661647 8 C s
333 3.880096 15 C s 47 -3.447037 2 C s
185 -3.428592 8 C py 89 3.245918 4 C pz
125 -3.141215 6 C s 154 -3.141135 7 C s
82 -3.080034 4 C s 179 -3.082292 8 C s
Vector 391 Occ=0.000000D+00 E= 4.093110D+00
MO Center= 1.3D+00, -4.6D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.126781 4 C s 183 -12.148363 8 C s
222 7.960067 10 C s 261 -7.949657 12 C s
185 4.593730 8 C py 129 4.413751 6 C s
158 -4.416915 7 C s 89 4.200473 4 C pz
88 3.612092 4 C py 82 -3.526607 4 C s
Vector 392 Occ=0.000000D+00 E= 4.100924D+00
MO Center= 1.1D+00, -3.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.757322 15 C s 51 3.825133 2 C s
22 -3.390572 1 Cl s 86 -3.243167 4 C s
183 -3.196876 8 C s 52 -3.064729 2 C px
439 2.935524 23 H s 226 -2.720438 10 C s
265 -2.733904 12 C s 330 -2.472241 15 C px
Vector 393 Occ=0.000000D+00 E= 4.125547D+00
MO Center= 3.7D-01, -3.4D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.756114 4 C s 183 -13.724937 8 C s
222 7.229518 10 C s 261 -7.233989 12 C s
125 -7.190823 6 C s 154 7.188041 7 C s
304 -7.128204 14 C s 362 7.128953 16 C s
89 5.107570 4 C pz 185 5.081618 8 C py
Vector 394 Occ=0.000000D+00 E= 4.129615D+00
MO Center= -2.7D-01, -3.2D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.253097 4 C s 183 9.272787 8 C s
47 -6.609493 2 C s 329 3.970625 15 C s
82 -3.042203 4 C s 179 -3.048049 8 C s
333 2.820601 15 C s 185 -2.749793 8 C py
89 2.626905 4 C pz 300 -2.572310 14 C s
Vector 395 Occ=0.000000D+00 E= 4.138459D+00
MO Center= 5.0D-01, -4.0D-01, 4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.194185 4 C s 183 -6.197110 8 C s
222 4.662882 10 C s 261 -4.656917 12 C s
304 -4.107678 14 C s 362 4.108327 16 C s
130 -2.787654 6 C px 159 2.776961 7 C px
300 -2.443515 14 C s 358 2.443893 16 C s
Vector 396 Occ=0.000000D+00 E= 4.151522D+00
MO Center= 7.5D-01, 2.1D-02, 7.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.588621 2 C s 86 -5.892467 4 C s
183 -5.879693 8 C s 329 -4.650103 15 C s
300 3.717895 14 C s 358 3.712386 16 C s
88 -1.586339 4 C py 82 1.577619 4 C s
179 1.573129 8 C s 186 1.435033 8 C pz
Vector 397 Occ=0.000000D+00 E= 4.163450D+00
MO Center= 1.3D+00, -1.1D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.187440 5 H s 204 2.186717 9 H s
86 1.891312 4 C s 183 1.885678 8 C s
329 -1.683612 15 C s 82 -1.558253 4 C s
179 -1.556391 8 C s 200 -1.430590 8 C dyy
105 -1.356826 4 C dzz 51 1.337627 2 C s
Vector 398 Occ=0.000000D+00 E= 4.167915D+00
MO Center= 5.4D-01, 1.4D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.960295 10 C s 261 -5.969076 12 C s
304 -2.568184 14 C s 362 2.564679 16 C s
300 2.070021 14 C s 358 -2.060891 16 C s
266 1.644503 12 C px 227 -1.597401 10 C px
361 -1.597338 16 C pz 365 -1.598519 16 C pz
Vector 399 Occ=0.000000D+00 E= 4.173510D+00
MO Center= 1.6D+00, -3.2D-01, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.094795 10 C s 261 -4.097240 12 C s
86 4.049267 4 C s 183 -4.048767 8 C s
129 2.584587 6 C s 158 -2.581941 7 C s
185 2.524858 8 C py 264 -2.507908 12 C pz
89 2.476102 4 C pz 226 -2.394315 10 C s
Vector 400 Occ=0.000000D+00 E= 4.184517D+00
MO Center= 7.9D-01, -1.4D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 13.687333 10 C s 261 -13.688273 12 C s
304 -6.275441 14 C s 362 6.275060 16 C s
86 6.026966 4 C s 183 -6.023008 8 C s
264 -4.877339 12 C pz 224 -4.847992 10 C py
218 -3.485653 10 C s 257 3.483681 12 C s
Vector 401 Occ=0.000000D+00 E= 4.198054D+00
MO Center= 8.7D-01, -7.2D-02, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 8.620704 4 C s 183 -8.581603 8 C s
125 -6.415328 6 C s 154 6.408663 7 C s
185 3.917728 8 C py 89 3.886007 4 C pz
82 -3.501269 4 C s 179 3.485769 8 C s
358 3.162683 16 C s 300 -3.138549 14 C s
Vector 402 Occ=0.000000D+00 E= 4.200016D+00
MO Center= 2.7D-01, -5.0D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.495159 2 C s 226 -5.176691 10 C s
265 -5.172858 12 C s 47 4.315154 2 C s
183 -4.119923 8 C s 329 4.056195 15 C s
86 -3.989978 4 C s 52 3.017587 2 C px
88 -2.691116 4 C py 48 2.604900 2 C px
Vector 403 Occ=0.000000D+00 E= 4.203583D+00
MO Center= 6.3D-01, -3.6D-02, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -3.008123 10 C s 265 -3.006122 12 C s
22 2.744593 1 Cl s 52 2.491599 2 C px
125 2.498370 6 C s 154 2.490699 7 C s
261 -2.405667 12 C s 222 -2.388078 10 C s
48 2.262343 2 C px 126 2.118996 6 C px
Vector 404 Occ=0.000000D+00 E= 4.231095D+00
MO Center= 1.3D-01, -1.8D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.317882 10 C s 265 4.320060 12 C s
51 -3.503813 2 C s 333 -3.047437 15 C s
329 2.517367 15 C s 107 1.939709 5 H s
204 1.933798 9 H s 300 -1.735020 14 C s
358 -1.737825 16 C s 218 -1.714203 10 C s
Vector 405 Occ=0.000000D+00 E= 4.233952D+00
MO Center= 1.3D+00, -2.5D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 11.432865 4 C s 183 -11.378605 8 C s
125 -7.690284 6 C s 154 7.712230 7 C s
185 5.426539 8 C py 261 -5.323068 12 C s
304 -5.300006 14 C s 222 5.272869 10 C s
362 5.293799 16 C s 89 5.159541 4 C pz
Vector 406 Occ=0.000000D+00 E= 4.237907D+00
MO Center= 5.5D-01, -1.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.172516 2 C s 183 -6.591088 8 C s
86 -6.491963 4 C s 222 4.757496 10 C s
261 4.716946 12 C s 88 -2.664548 4 C py
186 2.505743 8 C pz 329 2.306082 15 C s
179 1.951455 8 C s 82 1.919138 4 C s
Vector 407 Occ=0.000000D+00 E= 4.277872D+00
MO Center= 8.6D-01, 3.1D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.410977 14 C s 358 4.323256 16 C s
86 -3.799860 4 C s 183 -3.574002 8 C s
47 -3.138935 2 C s 82 2.741977 4 C s
107 -2.673385 5 H s 179 2.653826 8 C s
204 -2.623878 9 H s 301 -2.495943 14 C px
Vector 408 Occ=0.000000D+00 E= 4.278465D+00
MO Center= 7.9D-01, -6.6D-01, 7.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -9.825422 8 C s 86 9.671691 4 C s
222 -6.848478 10 C s 261 6.862995 12 C s
154 6.034124 7 C s 125 -5.981282 6 C s
358 4.264177 16 C s 300 -4.212950 14 C s
179 3.912284 8 C s 82 -3.829317 4 C s
Vector 409 Occ=0.000000D+00 E= 4.281533D+00
MO Center= 5.5D-01, 4.5D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.716174 2 C s 125 -4.299702 6 C s
154 -4.282672 7 C s 86 3.615788 4 C s
183 3.590421 8 C s 51 3.151466 2 C s
89 2.287822 4 C pz 185 -2.154917 8 C py
43 -1.994481 2 C s 48 1.951489 2 C px
Vector 410 Occ=0.000000D+00 E= 4.289887D+00
MO Center= 9.6D-01, -5.6D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.103449 15 C s 86 -13.569590 4 C s
183 -13.563598 8 C s 222 10.497230 10 C s
261 10.474174 12 C s 47 10.353677 2 C s
300 -9.991934 14 C s 358 -9.994252 16 C s
330 -5.066321 15 C px 325 -4.975576 15 C s
Vector 411 Occ=0.000000D+00 E= 4.292444D+00
MO Center= -9.1D-02, -1.6D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.246816 4 C s 183 -9.181074 8 C s
358 5.889427 16 C s 300 -5.847023 14 C s
222 -5.428198 10 C s 261 5.379448 12 C s
88 3.937364 4 C py 186 3.508933 8 C pz
82 -3.434659 4 C s 179 3.413051 8 C s
Vector 412 Occ=0.000000D+00 E= 4.316205D+00
MO Center= 5.6D-01, -2.0D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.806144 6 C s 154 -5.802558 7 C s
300 -4.479876 14 C s 358 4.477637 16 C s
155 -2.855251 7 C px 126 2.759017 6 C px
222 -2.210911 10 C s 261 2.215180 12 C s
121 -2.009991 6 C s 150 2.009898 7 C s
Vector 413 Occ=0.000000D+00 E= 4.325313D+00
MO Center= 5.9D-01, -6.3D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.761228 2 C s 329 3.973704 15 C s
300 -2.298830 14 C s 358 -2.285947 16 C s
224 -2.097239 10 C py 264 2.076252 12 C pz
88 -1.992631 4 C py 186 1.912903 8 C pz
87 1.890936 4 C px 282 1.855857 13 H s
Vector 414 Occ=0.000000D+00 E= 4.325581D+00
MO Center= 1.9D-01, -2.6D-03, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.631786 6 C s 154 -8.628940 7 C s
222 5.229050 10 C s 261 -5.245858 12 C s
225 -3.355466 10 C pz 263 -3.366223 12 C py
183 3.162481 8 C s 86 -3.130534 4 C s
89 -2.829211 4 C pz 155 -2.814480 7 C px
Vector 415 Occ=0.000000D+00 E= 4.355675D+00
MO Center= -2.8D-01, -3.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.766841 6 C s 154 -8.770151 7 C s
300 -3.930430 14 C s 358 3.924684 16 C s
127 2.441492 6 C py 157 2.246316 7 C pz
87 1.773677 4 C px 225 1.782027 10 C pz
184 -1.759249 8 C px 296 1.747211 14 C s
Vector 416 Occ=0.000000D+00 E= 4.380408D+00
MO Center= 8.9D-01, -1.7D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 13.162692 4 C s 183 -13.149119 8 C s
300 -7.000803 14 C s 358 7.000388 16 C s
125 -6.632400 6 C s 154 6.633549 7 C s
304 -5.263322 14 C s 362 5.265818 16 C s
82 -4.317036 4 C s 179 4.312789 8 C s
Vector 417 Occ=0.000000D+00 E= 4.388519D+00
MO Center= 1.0D+00, -2.5D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 12.892503 4 C s 183 12.918939 8 C s
222 -12.447682 10 C s 261 -12.447413 12 C s
329 6.236505 15 C s 218 5.035907 10 C s
257 5.039170 12 C s 333 5.002046 15 C s
264 -4.129852 12 C pz 224 4.080454 10 C py
Vector 418 Occ=0.000000D+00 E= 4.392995D+00
MO Center= 6.8D-01, -3.4D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.601097 10 C s 261 7.597398 12 C s
47 -6.387274 2 C s 264 3.437185 12 C pz
224 -3.328442 10 C py 218 -3.181552 10 C s
257 -3.181961 12 C s 51 -2.932063 2 C s
48 -2.318018 2 C px 300 -2.192218 14 C s
Vector 419 Occ=0.000000D+00 E= 4.432105D+00
MO Center= 2.4D-01, 5.6D-02, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 16.104872 4 C s 183 16.095731 8 C s
47 -10.556358 2 C s 329 7.761462 15 C s
222 -7.362717 10 C s 261 -7.338486 12 C s
125 -4.767800 6 C s 154 -4.758866 7 C s
300 -4.220905 14 C s 358 -4.214874 16 C s
Vector 420 Occ=0.000000D+00 E= 4.439693D+00
MO Center= 1.0D+00, 4.2D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.231305 10 C s 261 -10.225051 12 C s
125 6.611910 6 C s 154 -6.619245 7 C s
86 -5.084486 4 C s 183 5.106943 8 C s
264 -4.143655 12 C pz 223 4.084410 10 C px
262 -3.947589 12 C px 224 -3.885129 10 C py
Vector 421 Occ=0.000000D+00 E= 4.458216D+00
MO Center= 1.5D+00, -3.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -14.688430 15 C s 300 13.473576 14 C s
358 13.478106 16 C s 222 -6.628241 10 C s
261 -6.580603 12 C s 47 -3.820403 2 C s
330 3.642757 15 C px 360 -3.291861 16 C py
301 -3.116990 14 C px 51 -2.977968 2 C s
Vector 422 Occ=0.000000D+00 E= 4.463104D+00
MO Center= 8.8D-01, -4.8D-01, 5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 14.244850 4 C s 183 -14.199117 8 C s
261 -9.465145 12 C s 222 9.383873 10 C s
125 -8.362365 6 C s 154 8.352741 7 C s
304 -6.002867 14 C s 362 5.979883 16 C s
185 4.143176 8 C py 82 -4.029665 4 C s
Vector 423 Occ=0.000000D+00 E= 4.500110D+00
MO Center= 1.2D-01, 1.0D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 17.290888 10 C s 261 -17.278880 12 C s
86 10.851939 4 C s 183 -10.859189 8 C s
125 9.846693 6 C s 154 -9.845805 7 C s
304 -6.057453 14 C s 362 6.060453 16 C s
262 5.448219 12 C px 223 -5.203516 10 C px
Vector 424 Occ=0.000000D+00 E= 4.517862D+00
MO Center= 6.2D-01, -3.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.314170 6 C s 154 -11.300671 7 C s
300 5.711744 14 C s 358 -5.670372 16 C s
86 -4.968410 4 C s 183 4.986815 8 C s
127 3.441905 6 C py 157 3.310209 7 C pz
121 -3.214602 6 C s 150 3.209106 7 C s
Vector 425 Occ=0.000000D+00 E= 4.528027D+00
MO Center= 2.3D-01, 9.4D-02, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.301034 2 C s 125 -5.378066 6 C s
154 -5.377293 7 C s 48 4.009745 2 C px
300 -3.582976 14 C s 358 -3.589363 16 C s
129 -3.366432 6 C s 158 -3.365957 7 C s
222 2.610785 10 C s 261 2.618453 12 C s
Vector 426 Occ=0.000000D+00 E= 4.537431D+00
MO Center= 4.4D-01, -8.6D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.783873 2 C s 222 6.705247 10 C s
261 6.694423 12 C s 300 -6.612086 14 C s
358 -6.630303 16 C s 86 -5.328242 4 C s
183 -5.304322 8 C s 329 5.295062 15 C s
333 4.931730 15 C s 129 -3.657975 6 C s
Vector 427 Occ=0.000000D+00 E= 4.567870D+00
MO Center= 5.0D-01, 4.0D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.679908 10 C s 261 -7.687270 12 C s
300 -5.663948 14 C s 358 5.672654 16 C s
125 5.265401 6 C s 154 -5.262766 7 C s
262 4.713408 12 C px 223 -4.632066 10 C px
185 -3.274886 8 C py 89 -3.044778 4 C pz
Vector 428 Occ=0.000000D+00 E= 4.610529D+00
MO Center= 4.1D-01, -1.4D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.671337 6 C s 154 -7.667763 7 C s
107 3.742676 5 H s 204 -3.743165 9 H s
86 -3.557957 4 C s 183 3.558872 8 C s
104 -2.456959 4 C dyz 127 2.443665 6 C py
157 2.427588 7 C pz 304 2.208466 14 C s
Vector 429 Occ=0.000000D+00 E= 4.635044D+00
MO Center= 5.5D-03, 5.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 6.596201 4 C s 183 6.595431 8 C s
51 6.168621 2 C s 6 -5.843044 1 Cl s
300 4.576168 14 C s 358 4.577991 16 C s
222 -4.056305 10 C s 261 -4.056727 12 C s
329 -3.411886 15 C s 82 -3.367663 4 C s
Vector 430 Occ=0.000000D+00 E= 4.702853D+00
MO Center= 6.7D-01, -2.4D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 9.407919 10 C s 261 -9.411835 12 C s
125 -8.335199 6 C s 154 8.336592 7 C s
86 5.890074 4 C s 183 -5.882411 8 C s
300 -5.150135 14 C s 358 5.152935 16 C s
264 -4.548051 12 C pz 224 -4.430782 10 C py
Vector 431 Occ=0.000000D+00 E= 4.713300D+00
MO Center= -9.3D-02, -1.4D-02, 1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.230084 1 Cl s 51 -8.105873 2 C s
47 6.112070 2 C s 329 -3.799651 15 C s
129 3.768061 6 C s 158 3.766988 7 C s
22 -3.690041 1 Cl s 333 3.501748 15 C s
5 3.456047 1 Cl s 32 -3.306145 1 Cl dxx
Vector 432 Occ=0.000000D+00 E= 4.754537D+00
MO Center= 1.0D+00, -2.0D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.181917 5 H s 204 -5.192530 9 H s
104 -3.721460 4 C dyz 200 3.158976 8 C dyy
201 3.057139 8 C dyz 105 -2.762647 4 C dzz
358 -2.638647 16 C s 300 2.617213 14 C s
125 2.134726 6 C s 154 -2.136569 7 C s
Vector 433 Occ=0.000000D+00 E= 4.756714D+00
MO Center= -6.7D-01, 3.9D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.512584 1 Cl s 86 5.386928 4 C s
183 5.394212 8 C s 226 4.842187 10 C s
265 4.842759 12 C s 51 -4.674356 2 C s
300 4.543417 14 C s 358 4.530623 16 C s
5 4.396186 1 Cl s 22 -3.919840 1 Cl s
Vector 434 Occ=0.000000D+00 E= 4.850270D+00
MO Center= 1.1D-01, -3.6D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.119198 4 C s 183 9.118231 8 C s
222 -4.306527 10 C s 261 -4.309034 12 C s
82 -3.556193 4 C s 179 -3.556104 8 C s
185 -3.395899 8 C py 89 3.246634 4 C pz
129 -2.425108 6 C s 158 -2.425008 7 C s
Vector 435 Occ=0.000000D+00 E= 4.945834D+00
MO Center= 9.3D-01, -2.7D-03, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.097130 10 C s 261 -5.099291 12 C s
129 4.175140 6 C s 158 -4.175275 7 C s
90 4.051420 4 C s 187 -4.051212 8 C s
125 -3.991008 6 C s 154 3.990754 7 C s
226 -3.367478 10 C s 265 3.367155 12 C s
Vector 436 Occ=0.000000D+00 E= 4.960367D+00
MO Center= -1.4D-01, 9.6D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.066898 6 C s 158 4.066633 7 C s
226 -2.915563 10 C s 265 -2.915305 12 C s
333 2.422723 15 C s 125 -2.366692 6 C s
154 -2.365151 7 C s 51 -2.348176 2 C s
90 -2.221136 4 C s 187 -2.220962 8 C s
Vector 437 Occ=0.000000D+00 E= 5.036398D+00
MO Center= 5.9D-01, 4.6D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 5.437139 10 C s 261 5.436822 12 C s
51 4.420940 2 C s 218 -3.058839 10 C s
257 -3.058836 12 C s 226 -2.617978 10 C s
265 -2.618545 12 C s 52 2.529524 2 C px
280 -2.130871 12 C dzz 47 -2.104870 2 C s
Vector 438 Occ=0.000000D+00 E= 5.071841D+00
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.978838 6 C s 154 -2.978160 7 C s
222 2.657257 10 C s 261 -2.658348 12 C s
227 -2.070093 10 C px 266 2.066402 12 C px
121 -1.369889 6 C s 150 1.369631 7 C s
86 1.348210 4 C s 183 -1.349894 8 C s
Vector 439 Occ=0.000000D+00 E= 5.128691D+00
MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.721255 4 C s 183 5.719759 8 C s
47 -4.116099 2 C s 51 3.242627 2 C s
300 -2.707458 14 C s 358 -2.706889 16 C s
333 2.477483 15 C s 226 -2.288283 10 C s
265 -2.288045 12 C s 82 -2.037471 4 C s
Vector 440 Occ=0.000000D+00 E= 5.143020D+00
MO Center= 1.6D+00, -7.1D-01, 8.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.697392 14 C s 329 -4.711794 15 C s
358 4.696287 16 C s 47 -3.929659 2 C s
325 2.209389 15 C s 222 -2.013104 10 C s
261 -2.011465 12 C s 333 1.940015 15 C s
296 -1.678530 14 C s 354 -1.678134 16 C s
Vector 441 Occ=0.000000D+00 E= 5.168752D+00
MO Center= -2.2D-01, 4.4D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 7.836286 4 C s 183 7.837214 8 C s
47 -5.017777 2 C s 222 -4.797623 10 C s
261 -4.798148 12 C s 82 -2.621745 4 C s
179 -2.621872 8 C s 218 1.966151 10 C s
257 1.966630 12 C s 200 -1.707446 8 C dyy
Vector 442 Occ=0.000000D+00 E= 5.214005D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.783252 15 C s 222 4.759117 10 C s
261 4.757733 12 C s 300 -4.365298 14 C s
358 -4.368655 16 C s 226 -2.969396 10 C s
265 -2.968887 12 C s 51 2.728720 2 C s
218 -1.960287 10 C s 257 -1.959954 12 C s
Vector 443 Occ=0.000000D+00 E= 5.231177D+00
MO Center= 9.3D-01, 9.4D-03, 2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.760849 10 C s 261 -7.764258 12 C s
125 5.657507 6 C s 154 -5.656362 7 C s
218 -2.538646 10 C s 257 2.539951 12 C s
300 2.250502 14 C s 358 -2.241918 16 C s
275 2.068799 12 C dxx 236 -2.042934 10 C dxx
Vector 444 Occ=0.000000D+00 E= 5.237594D+00
MO Center= 2.2D+00, -3.1D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.334068 6 C s 154 -3.334769 7 C s
86 -2.383436 4 C s 183 2.380515 8 C s
300 2.338635 14 C s 358 -2.335396 16 C s
264 1.417428 12 C pz 224 1.302461 10 C py
296 -1.209450 14 C s 354 1.208702 16 C s
Vector 445 Occ=0.000000D+00 E= 5.267413D+00
MO Center= 2.0D+00, -8.9D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.292376 15 C s 300 -4.446873 14 C s
358 -4.446281 16 C s 330 -2.238070 15 C px
325 -1.848910 15 C s 439 1.621808 23 H s
334 1.523156 15 C px 301 1.423216 14 C px
359 1.394986 16 C px 449 -1.349543 24 H s
Vector 446 Occ=0.000000D+00 E= 5.301574D+00
MO Center= -6.8D-01, -9.7D-01, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.833166 6 C s 154 4.831859 7 C s
86 4.442579 4 C s 183 -4.439329 8 C s
155 2.691519 7 C px 126 -2.660324 6 C px
300 -2.368254 14 C s 358 2.378800 16 C s
389 -1.909963 18 H s 159 -1.900197 7 C px
Vector 447 Occ=0.000000D+00 E= 5.407259D+00
MO Center= -5.2D-02, 6.7D-04, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.964144 4 C s 183 -9.963521 8 C s
125 -7.099540 6 C s 154 7.099165 7 C s
222 6.876951 10 C s 261 -6.877913 12 C s
304 -4.760814 14 C s 362 4.760292 16 C s
82 -4.412070 4 C s 179 4.411821 8 C s
Vector 448 Occ=0.000000D+00 E= 8.914076D+00
MO Center= 8.6D-01, -1.6D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -6.801283 4 C s 183 -6.801187 8 C s
47 6.188580 2 C s 300 3.571291 14 C s
358 3.563629 16 C s 125 3.108972 6 C s
154 3.098878 7 C s 296 2.739410 14 C s
354 2.736884 16 C s 329 2.222277 15 C s
Vector 449 Occ=0.000000D+00 E= 8.917305D+00
MO Center= -5.3D-01, 5.3D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.625125 2 C s 51 -5.772094 2 C s
43 4.785327 2 C s 66 -3.059363 2 C dzz
64 -3.042306 2 C dyy 61 -3.027142 2 C dxx
58 -2.922747 2 C dyy 60 -2.924681 2 C dzz
358 -2.927455 16 C s 55 -2.898463 2 C dxx
Vector 450 Occ=0.000000D+00 E= 8.918723D+00
MO Center= 8.4D-01, -4.6D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.159929 6 C s 154 -7.161415 7 C s
300 6.366324 14 C s 358 -6.358303 16 C s
222 3.616255 10 C s 261 -3.625463 12 C s
296 2.569832 14 C s 354 -2.569195 16 C s
121 2.055222 6 C s 150 -2.055432 7 C s
Vector 451 Occ=0.000000D+00 E= 8.936678D+00
MO Center= 2.2D+00, -6.5D-01, 8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.881461 15 C s 300 -4.959741 14 C s
358 -4.965467 16 C s 325 4.097638 15 C s
51 -3.309947 2 C s 343 -3.173066 15 C dxx
346 -2.824762 15 C dyy 348 -2.833479 15 C dzz
337 -2.696988 15 C dxx 340 -2.669417 15 C dyy
Vector 452 Occ=0.000000D+00 E= 8.956573D+00
MO Center= 1.1D+00, -2.2D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 7.855219 10 C s 261 -7.863695 12 C s
300 -4.453911 14 C s 358 4.455328 16 C s
125 4.342741 6 C s 154 -4.348123 7 C s
86 3.204313 4 C s 183 -3.186999 8 C s
296 -2.659121 14 C s 354 2.660187 16 C s
Vector 453 Occ=0.000000D+00 E= 8.958856D+00
MO Center= 3.3D-01, -9.8D-03, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 9.151002 4 C s 183 9.157558 8 C s
222 -4.653649 10 C s 261 -4.644169 12 C s
125 -3.691998 6 C s 154 -3.685658 7 C s
51 -3.565750 2 C s 300 3.404312 14 C s
358 3.396697 16 C s 200 -2.351927 8 C dyy
Vector 454 Occ=0.000000D+00 E= 9.005414D+00
MO Center= 5.2D-01, 1.1D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 10.924967 10 C s 261 -10.921822 12 C s
300 4.211690 14 C s 358 -4.211587 16 C s
86 -3.696559 4 C s 183 3.691619 8 C s
241 -2.503636 10 C dzz 278 2.473321 12 C dyy
280 2.416637 12 C dzz 239 -2.391197 10 C dyy
Vector 455 Occ=0.000000D+00 E= 9.014611D+00
MO Center= -9.0D-02, -5.3D-01, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.065053 6 C s 154 5.068699 7 C s
329 -3.951588 15 C s 86 3.911196 4 C s
183 3.911283 8 C s 121 3.151031 6 C s
150 3.152753 7 C s 51 -3.039382 2 C s
222 -2.964327 10 C s 261 -2.972463 12 C s
Vector 456 Occ=0.000000D+00 E= 9.046366D+00
MO Center= -2.3D-01, 7.3D-02, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 15.059141 4 C s 183 -15.058531 8 C s
222 9.165775 10 C s 261 -9.166354 12 C s
125 -8.056677 6 C s 154 8.056273 7 C s
304 -6.549283 14 C s 362 6.549073 16 C s
105 -3.119327 4 C dzz 200 3.132670 8 C dyy
Vector 457 Occ=0.000000D+00 E= 9.100518D+00
MO Center= 8.7D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.715100 10 C s 261 6.716648 12 C s
226 -5.100594 10 C s 265 -5.100763 12 C s
86 4.441804 4 C s 183 4.443499 8 C s
329 3.462343 15 C s 333 3.478413 15 C s
280 -2.323500 12 C dzz 239 -2.289503 10 C dyy
Vector 458 Occ=0.000000D+00 E= 1.446642D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.284034 1 Cl s 51 -4.946271 2 C s
5 4.725267 1 Cl s 3 -3.144961 1 Cl s
26 -2.690800 1 Cl dxx 29 -2.687594 1 Cl dyy
31 -2.687096 1 Cl dzz 226 2.509024 10 C s
265 2.509009 12 C s 35 -2.333679 1 Cl dyy
Vector 459 Occ=0.000000D+00 E= 2.623130D+01
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.182294 4 C s 183 -4.181649 8 C s
11 2.607930 1 Cl py 8 2.590670 1 Cl py
12 2.286961 1 Cl pz 9 2.271825 1 Cl pz
222 2.110126 10 C s 261 -2.110695 12 C s
14 -1.879168 1 Cl py 185 1.781980 8 C py
Vector 460 Occ=0.000000D+00 E= 2.642214D+01
MO Center= -2.8D+00, 6.2D-01, -8.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.900660 2 C s 9 -2.540701 1 Cl pz
12 -2.553363 1 Cl pz 8 2.254502 1 Cl py
11 2.265711 1 Cl py 15 1.864319 1 Cl pz
14 -1.654747 1 Cl py 43 -1.527703 2 C s
226 -1.170206 10 C s 265 -1.170125 12 C s
Vector 461 Occ=0.000000D+00 E= 2.784766D+01
MO Center= -2.8D+00, 6.1D-01, -8.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.751956 2 C s 7 -3.562446 1 Cl px
10 -3.535086 1 Cl px 13 2.879122 1 Cl px
51 -2.777286 2 C s 22 2.749744 1 Cl s
16 -2.359294 1 Cl px 86 -2.333990 4 C s
183 -2.334081 8 C s 6 -2.021490 1 Cl s
Vector 462 Occ=0.000000D+00 E= 3.556552D+01
MO Center= 2.0D+00, -3.3D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.748849 14 C s 358 5.748833 16 C s
329 4.299905 15 C s 226 -3.517834 10 C s
265 -3.517825 12 C s 47 3.409094 2 C s
129 3.358072 6 C s 158 3.358436 7 C s
296 3.280933 14 C s 354 3.281313 16 C s
Vector 463 Occ=0.000000D+00 E= 3.583001D+01
MO Center= 1.7D+00, -5.7D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.209066 15 C s 300 -4.351447 14 C s
358 -4.353057 16 C s 321 -3.608728 15 C s
333 -3.495624 15 C s 325 3.405494 15 C s
343 -2.984897 15 C dxx 346 -2.904545 15 C dyy
348 -2.893164 15 C dzz 125 -2.318018 6 C s
Vector 464 Occ=0.000000D+00 E= 3.592205D+01
MO Center= 1.5D+00, -2.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.651804 14 C s 358 -7.651024 16 C s
125 3.427316 6 C s 154 -3.421928 7 C s
222 -3.040796 10 C s 261 3.036338 12 C s
296 2.773217 14 C s 354 -2.773338 16 C s
292 -2.723993 14 C s 350 2.724016 16 C s
Vector 465 Occ=0.000000D+00 E= 3.603068D+01
MO Center= -7.4D-01, -2.6D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.953155 6 C s 154 5.954206 7 C s
51 5.850693 2 C s 47 -5.077856 2 C s
86 -3.659508 4 C s 183 -3.659900 8 C s
22 -3.024363 1 Cl s 43 -2.933869 2 C s
121 2.720441 6 C s 150 2.719821 7 C s
Vector 466 Occ=0.000000D+00 E= 3.612868D+01
MO Center= 2.7D-01, -4.5D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.537976 6 C s 154 -5.544018 7 C s
222 -5.156074 10 C s 261 5.153135 12 C s
300 -4.984887 14 C s 358 4.983125 16 C s
121 2.757786 6 C s 150 -2.760200 7 C s
86 2.538483 4 C s 183 -2.537225 8 C s
Vector 467 Occ=0.000000D+00 E= 3.625494D+01
MO Center= -4.7D-01, 6.3D-02, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.834886 2 C s 47 8.469267 2 C s
125 5.394628 6 C s 154 5.399240 7 C s
43 4.246833 2 C s 86 -3.507049 4 C s
183 -3.511283 8 C s 39 -3.362569 2 C s
22 2.944649 1 Cl s 226 2.926103 10 C s
Vector 468 Occ=0.000000D+00 E= 3.643556D+01
MO Center= 4.7D-01, 2.0D-02, -5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.083845 6 C s 154 -6.083818 7 C s
222 6.004102 10 C s 261 -6.019316 12 C s
86 -3.832311 4 C s 183 3.822043 8 C s
218 3.041853 10 C s 257 -3.049838 12 C s
214 -2.586886 10 C s 253 2.593430 12 C s
Vector 469 Occ=0.000000D+00 E= 3.652117D+01
MO Center= 1.0D+00, 2.6D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 6.620488 10 C s 261 6.607461 12 C s
226 -4.048342 10 C s 265 -4.045599 12 C s
218 3.568140 10 C s 257 3.561906 12 C s
329 3.408066 15 C s 214 -2.844624 10 C s
253 -2.839178 12 C s 333 2.590910 15 C s
Vector 470 Occ=0.000000D+00 E= 3.662050D+01
MO Center= 1.2D-01, 1.6D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -5.534061 4 C s 183 -5.535156 8 C s
47 5.102138 2 C s 51 3.036236 2 C s
82 -2.985846 4 C s 179 -2.984990 8 C s
78 2.488124 4 C s 175 2.487834 8 C s
222 2.274008 10 C s 261 2.276462 12 C s
Vector 471 Occ=0.000000D+00 E= 3.684506D+01
MO Center= 3.3D-02, 1.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.238140 4 C s 179 -4.238573 8 C s
222 3.278289 10 C s 261 -3.276501 12 C s
189 -2.856555 8 C py 86 2.828148 4 C s
183 -2.829375 8 C s 78 -2.786227 4 C s
93 -2.781993 4 C pz 175 2.786658 8 C s
Vector 472 Occ=0.000000D+00 E= 2.214447D+02
MO Center= -2.8D+00, 6.1D-01, -8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979465 1 Cl s 3 -1.768063 1 Cl s
1 -1.555373 1 Cl s 6 1.408328 1 Cl s
51 -1.136860 2 C s 5 1.055996 1 Cl s
4 0.764939 1 Cl s 26 -0.635629 1 Cl dxx
29 -0.635135 1 Cl dyy 31 -0.635038 1 Cl dzz
center of mass
--------------
x = -0.16445352 y = 0.04141279 z = -0.05412096
moments of inertia (a.u.)
------------------
989.797676536692 319.189874510817 -432.155077137588
319.189874510817 2559.774341477813 41.315168774999
-432.155077137588 41.315168774999 2518.495622257353
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.972074 0.367353 0.367353 0.237368
1 0 1 0 -0.057820 0.276452 0.276452 -0.610723
1 0 0 1 0.107441 -0.305745 -0.305745 0.718930
2 2 0 0 -59.946542 -582.027308 -582.027308 1104.108074
2 1 1 0 1.386170 82.654897 82.654897 -163.923624
2 1 0 1 -1.777194 -111.988700 -111.988700 222.200206
2 0 2 0 -55.301953 -173.175465 -173.175465 291.048976
2 0 1 1 0.006066 10.210543 10.210543 -20.415021
2 0 0 2 -55.431232 -183.738740 -183.738740 312.046249
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C10Cl1H15-89607.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 20893.3 date: Thu Sep 27 13:23:16 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09637E-06
Largest S eigenvalue : 8.25801E-06
Time after variat. SCF: 20894.6
Time prior to 1st pass: 20894.6
Total DFT energy = -849.813716999739
One electron energy = -2687.325606852241
Coulomb energy = 1156.820178577442
Exchange-Corr. energy = -87.711118455321
Nuclear repulsion energy = 768.402829730380
Numeric. integr. density = 91.999910475508
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.292655 1.161443 -1.550928 0.001987 0.000056 0.000010
2 C -1.904068 1.277006 -1.537651 0.000000 0.000000 0.000000
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 21616.4 date: Thu Sep 27 13:35:19 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09693E-06
Largest S eigenvalue : 8.26175E-06
Time after variat. SCF: 21617.6
Time prior to 1st pass: 21617.6
Total DFT energy = -849.813717096744
One electron energy = -2686.197925192338
Coulomb energy = 1156.259662372814
Exchange-Corr. energy = -87.707302518258
Nuclear repulsion energy = 767.831848241038
Numeric. integr. density = 91.999909160654
Total iterative time = 499.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.312655 1.161443 -1.550928 -0.002003 -0.000051 -0.000016
2 C -1.904068 1.277006 -1.537651 0.000000 0.000000 0.000000
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 22309.3 date: Thu Sep 27 13:46:52 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09668E-06
Largest S eigenvalue : 8.26056E-06
Time after variat. SCF: 22310.6
Time prior to 1st pass: 22310.6
Total DFT energy = -849.813726511328
One electron energy = -2686.661182968863
Coulomb energy = 1156.490215412613
Exchange-Corr. energy = -87.709288452866
Nuclear repulsion energy = 768.066529497787
Numeric. integr. density = 91.999909162892
Total iterative time = 499.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.171443 -1.550928 0.000015 0.000292 -0.000044
2 C -1.904068 1.277006 -1.537651 0.000000 0.000000 0.000000
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 23000.7 date: Thu Sep 27 13:58:23 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09661E-06
Largest S eigenvalue : 8.25917E-06
Time after variat. SCF: 23002.0
Time prior to 1st pass: 23002.0
Total DFT energy = -849.813726492820
One electron energy = -2686.859812929511
Coulomb energy = 1156.588419313814
Exchange-Corr. energy = -87.709115034568
Nuclear repulsion energy = 768.166782157445
Numeric. integr. density = 91.999910596896
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.151443 -1.550928 -0.000088 -0.000291 0.000037
2 C -1.904068 1.277006 -1.537651 0.000000 0.000000 0.000000
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 23694.6 date: Thu Sep 27 14:09:57 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09660E-06
Largest S eigenvalue : 8.25899E-06
Time after variat. SCF: 23695.9
Time prior to 1st pass: 23695.9
Total DFT energy = -849.813726440365
One electron energy = -2686.897744625558
Coulomb energy = 1156.607172345844
Exchange-Corr. energy = -87.709182111476
Nuclear repulsion energy = 768.186027950825
Numeric. integr. density = 91.999910695591
Total iterative time = 500.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.540928 -0.000018 -0.000039 0.000298
2 C -1.904068 1.277006 -1.537651 0.000000 0.000000 0.000000
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 24396.1 date: Thu Sep 27 14:21:39 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09670E-06
Largest S eigenvalue : 8.26074E-06
Time after variat. SCF: 24397.4
Time prior to 1st pass: 24397.4
Total DFT energy = -849.813726464787
One electron energy = -2686.623312297023
Coulomb energy = 1156.471491752007
Exchange-Corr. energy = -87.709221492901
Nuclear repulsion energy = 768.047315573131
Numeric. integr. density = 91.999909057470
Total iterative time = 499.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.560928 -0.000054 0.000042 -0.000304
2 C -1.904068 1.277006 -1.537651 0.000000 0.000000 0.000000
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 25088.9 date: Thu Sep 27 14:33:11 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09591E-06
Largest S eigenvalue : 8.25965E-06
Time after variat. SCF: 25090.2
Time prior to 1st pass: 25090.2
Total DFT energy = -849.813707829738
One electron energy = -2686.791221854500
Coulomb energy = 1156.553756291360
Exchange-Corr. energy = -87.709809336616
Nuclear repulsion energy = 768.133567070019
Numeric. integr. density = 91.999907669264
Total iterative time = 517.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.001181 -0.000076 0.000050
2 C -1.894068 1.277006 -1.537651 0.003865 0.000120 -0.000126
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 25873.7 date: Thu Sep 27 14:46:16 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09740E-06
Largest S eigenvalue : 8.26013E-06
Time after variat. SCF: 25875.0
Time prior to 1st pass: 25875.0
Total DFT energy = -849.813709959469
One electron energy = -2686.731209534582
Coulomb energy = 1156.525483842269
Exchange-Corr. energy = -87.708599855151
Nuclear repulsion energy = 768.100615587996
Numeric. integr. density = 91.999912020006
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.001155 0.000082 -0.000058
2 C -1.914068 1.277006 -1.537651 -0.003607 -0.000154 0.000178
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 26638.3 date: Thu Sep 27 14:59:01 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09710E-06
Largest S eigenvalue : 8.26441E-06
Time after variat. SCF: 26639.5
Time prior to 1st pass: 26639.5
Total DFT energy = -849.813703865351
One electron energy = -2686.643411605637
Coulomb energy = 1156.482647690660
Exchange-Corr. energy = -87.708996247881
Nuclear repulsion energy = 768.056056297507
Numeric. integr. density = 91.999909385634
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000110 -0.000352 0.000024
2 C -1.904068 1.287006 -1.537651 0.000304 0.004732 -0.001261
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 27426.6 date: Thu Sep 27 15:12:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09609E-06
Largest S eigenvalue : 8.25521E-06
Time after variat. SCF: 27427.9
Time prior to 1st pass: 27427.9
Total DFT energy = -849.813703699812
One electron energy = -2686.877836199591
Coulomb energy = 1156.596037963727
Exchange-Corr. energy = -87.709410767596
Nuclear repulsion energy = 768.177505303649
Numeric. integr. density = 91.999910158125
Total iterative time = 501.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000035 0.000356 -0.000031
2 C -1.904068 1.267006 -1.537651 0.000045 -0.004789 0.001265
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 28206.8 date: Thu Sep 27 15:25:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09600E-06
Largest S eigenvalue : 8.25456E-06
Time after variat. SCF: 28208.1
Time prior to 1st pass: 28208.1
Total DFT energy = -849.813701997567
One electron energy = -2686.895625262788
Coulomb energy = 1156.604634285487
Exchange-Corr. energy = -87.709466764461
Nuclear repulsion energy = 768.186755744196
Numeric. integr. density = 91.999910109553
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000010 0.000029 -0.000360
2 C -1.904068 1.277006 -1.527651 0.000030 -0.001246 0.005114
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 28991.4 date: Thu Sep 27 15:38:14 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09720E-06
Largest S eigenvalue : 8.26507E-06
Time after variat. SCF: 28992.6
Time prior to 1st pass: 28992.6
Total DFT energy = -849.813702281007
One electron energy = -2686.625671420666
Coulomb energy = 1156.474078343680
Exchange-Corr. energy = -87.708942351697
Nuclear repulsion energy = 768.046833147676
Numeric. integr. density = 91.999909460239
Total iterative time = 499.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000084 -0.000026 0.000353
2 C -1.904068 1.277006 -1.547651 0.000319 0.001280 -0.005050
3 H -1.406360 2.602645 -3.028361 0.000000 0.000000 0.000000
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 29747.1 date: Thu Sep 27 15:50:50 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09669E-06
Largest S eigenvalue : 8.25862E-06
Time after variat. SCF: 29748.3
Time prior to 1st pass: 29748.4
Total DFT energy = -849.813724360431
One electron energy = -2686.757193725620
Coulomb energy = 1156.538335691817
Exchange-Corr. energy = -87.708773875961
Nuclear repulsion energy = 768.113907549333
Numeric. integr. density = 91.999908704448
Total iterative time = 499.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000303 -0.000151 0.000159
2 C -1.904068 1.277006 -1.537651 -0.000389 -0.000456 0.000527
3 H -1.396360 2.602645 -3.028361 0.000731 0.000438 -0.000491
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 30522.7 date: Thu Sep 27 16:03:45 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09661E-06
Largest S eigenvalue : 8.26117E-06
Time after variat. SCF: 30524.0
Time prior to 1st pass: 30524.0
Total DFT energy = -849.813723959865
One electron energy = -2686.764706967923
Coulomb energy = 1156.540783821967
Exchange-Corr. energy = -87.709629425407
Nuclear repulsion energy = 768.119828611498
Numeric. integr. density = 91.999910811978
Total iterative time = 499.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000237 0.000156 -0.000167
2 C -1.904068 1.277006 -1.537651 0.000684 0.000432 -0.000481
3 H -1.416360 2.602645 -3.028361 -0.000760 -0.000425 0.000470
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 31309.1 date: Thu Sep 27 16:16:52 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09660E-06
Largest S eigenvalue : 8.26085E-06
Time after variat. SCF: 31310.3
Time prior to 1st pass: 31310.4
Total DFT energy = -849.813719061537
One electron energy = -2686.722946058977
Coulomb energy = 1156.522371696125
Exchange-Corr. energy = -87.708044232478
Nuclear repulsion energy = 768.094899533793
Numeric. integr. density = 91.999909696904
Total iterative time = 499.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000023 -0.000014
2 C -1.904068 1.277006 -1.537651 -0.000264 -0.001643 0.001310
3 H -1.406360 2.612645 -3.028361 0.000408 0.001723 -0.001406
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 32075.5 date: Thu Sep 27 16:29:38 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09667E-06
Largest S eigenvalue : 8.25889E-06
Time after variat. SCF: 32076.7
Time prior to 1st pass: 32076.8
Total DFT energy = -849.813718936427
One electron energy = -2686.798999897187
Coulomb energy = 1156.556763518692
Exchange-Corr. energy = -87.710366068341
Nuclear repulsion energy = 768.138883510409
Numeric. integr. density = 91.999909922956
Total iterative time = 501.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 -0.000019 0.000007
2 C -1.904068 1.277006 -1.537651 0.000581 0.001635 -0.001301
3 H -1.406360 2.592645 -3.028361 -0.000454 -0.001727 0.001418
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 32843.5 date: Thu Sep 27 16:42:26 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09668E-06
Largest S eigenvalue : 8.25871E-06
Time after variat. SCF: 32844.7
Time prior to 1st pass: 32844.7
Total DFT energy = -849.813717184137
One electron energy = -2686.804317070934
Coulomb energy = 1156.559252110163
Exchange-Corr. energy = -87.710515819852
Nuclear repulsion energy = 768.141863596485
Numeric. integr. density = 91.999909883393
Total iterative time = 498.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000050 -0.000016 0.000028
2 C -1.904068 1.277006 -1.537651 0.000640 0.001314 -0.001938
3 H -1.406360 2.602645 -3.018361 -0.000504 -0.001425 0.002065
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 33630.7 date: Thu Sep 27 16:55:33 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09660E-06
Largest S eigenvalue : 8.26104E-06
Time after variat. SCF: 33632.4
Time prior to 1st pass: 33632.4
Total DFT energy = -849.813717314199
One electron energy = -2686.717671096515
Coulomb energy = 1156.519900432363
Exchange-Corr. energy = -87.707896989525
Nuclear repulsion energy = 768.091950339478
Numeric. integr. density = 91.999909721798
Total iterative time = 528.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000022 0.000019 -0.000034
2 C -1.904068 1.277006 -1.537651 -0.000319 -0.001296 0.001954
3 H -1.406360 2.602645 -3.038361 0.000455 0.001400 -0.002057
4 C -0.601066 -1.289882 -1.794302 0.000000 0.000000 0.000000
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 34423.7 date: Thu Sep 27 17:08:46 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09014E-06
Largest S eigenvalue : 8.23709E-06
Time after variat. SCF: 34424.9
Time prior to 1st pass: 34425.0
Total DFT energy = -849.813707251247
One electron energy = -2686.789964169142
Coulomb energy = 1156.554936506983
Exchange-Corr. energy = -87.709271937009
Nuclear repulsion energy = 768.130592347921
Numeric. integr. density = 91.999914986423
Total iterative time = 499.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000315 0.000197 0.000041
2 C -1.904068 1.277006 -1.537651 -0.000559 0.000308 0.000070
3 H -1.406360 2.602645 -3.028361 0.000017 -0.000048 -0.000033
4 C -0.591066 -1.289882 -1.794302 0.004131 0.000599 0.000256
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 35304.8 date: Thu Sep 27 17:23:27 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10320E-06
Largest S eigenvalue : 8.28228E-06
Time after variat. SCF: 35306.0
Time prior to 1st pass: 35306.1
Total DFT energy = -849.813705799856
One electron energy = -2686.731925825428
Coulomb energy = 1156.524073743493
Exchange-Corr. energy = -87.709133816056
Nuclear repulsion energy = 768.103280098135
Numeric. integr. density = 91.999904872387
Total iterative time = 499.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000248 -0.000195 -0.000048
2 C -1.904068 1.277006 -1.537651 0.000862 -0.000341 -0.000027
3 H -1.406360 2.602645 -3.028361 -0.000053 0.000062 0.000013
4 C -0.611066 -1.289882 -1.794302 -0.004234 -0.000378 -0.000276
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 36146.6 date: Thu Sep 27 17:37:29 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09720E-06
Largest S eigenvalue : 8.23097E-06
Time after variat. SCF: 36147.8
Time prior to 1st pass: 36147.9
Total DFT energy = -849.813700507112
One electron energy = -2686.900472673816
Coulomb energy = 1156.605637077385
Exchange-Corr. energy = -87.709709223499
Nuclear repulsion energy = 768.190844312817
Numeric. integr. density = 91.999912598214
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000082 0.000062 0.000013
2 C -1.904068 1.277006 -1.537651 0.000567 -0.001556 -0.000088
3 H -1.406360 2.602645 -3.028361 0.000030 -0.000151 -0.000051
4 C -0.601066 -1.279882 -1.794302 0.000390 0.005271 0.001122
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 37002.2 date: Thu Sep 27 17:51:45 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09612E-06
Largest S eigenvalue : 8.28905E-06
Time after variat. SCF: 37003.5
Time prior to 1st pass: 37003.5
Total DFT energy = -849.813702592377
One electron energy = -2686.621133140250
Coulomb energy = 1156.473219182679
Exchange-Corr. energy = -87.708698981972
Nuclear repulsion energy = 768.042910347167
Numeric. integr. density = 91.999907246595
Total iterative time = 503.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000012 -0.000058 -0.000020
2 C -1.904068 1.277006 -1.537651 -0.000240 0.001489 0.000126
3 H -1.406360 2.602645 -3.028361 -0.000065 0.000162 0.000030
4 C -0.601066 -1.299882 -1.794302 -0.000577 -0.005040 -0.001156
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 37842.6 date: Thu Sep 27 18:05:45 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09186E-06
Largest S eigenvalue : 8.24936E-06
Time after variat. SCF: 37843.9
Time prior to 1st pass: 37843.9
Total DFT energy = -849.813697794488
One electron energy = -2686.937243033282
Coulomb energy = 1156.625584302176
Exchange-Corr. energy = -87.709647034507
Nuclear repulsion energy = 768.207607971125
Numeric. integr. density = 91.999905009310
Total iterative time = 500.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000047 0.000010 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000208 -0.000090 -0.000697
3 H -1.406360 2.602645 -3.028361 -0.000102 0.000222 0.000042
4 C -0.601066 -1.289882 -1.784302 0.000160 0.001204 0.005999
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 38683.9 date: Thu Sep 27 18:19:46 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10149E-06
Largest S eigenvalue : 8.27050E-06
Time after variat. SCF: 38685.2
Time prior to 1st pass: 38685.2
Total DFT energy = -849.813697530995
One electron energy = -2686.584323144030
Coulomb energy = 1156.453290339925
Exchange-Corr. energy = -87.708762795776
Nuclear repulsion energy = 768.026098068885
Numeric. integr. density = 91.999914312725
Total iterative time = 502.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000025 -0.000006 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000096 0.000072 0.000742
3 H -1.406360 2.602645 -3.028361 0.000067 -0.000208 -0.000064
4 C -0.601066 -1.289882 -1.804302 -0.000357 -0.001093 -0.006039
5 H -1.078964 -2.356254 -3.488644 0.000000 0.000000 0.000000
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 39513.6 date: Thu Sep 27 18:33:36 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09907E-06
Largest S eigenvalue : 8.25976E-06
Time after variat. SCF: 39514.8
Time prior to 1st pass: 39514.8
Total DFT energy = -849.813724681399
One electron energy = -2686.771513944353
Coulomb energy = 1156.544726701496
Exchange-Corr. energy = -87.709640165206
Nuclear repulsion energy = 768.122702726664
Numeric. integr. density = 91.999909888409
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000025 -0.000005 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000184 0.000057 0.000165
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000001 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000693 -0.000239 -0.000553
5 H -1.068964 -2.356254 -3.488644 0.000655 0.000346 0.000562
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 40350.4 date: Thu Sep 27 18:47:33 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09425E-06
Largest S eigenvalue : 8.26011E-06
Time after variat. SCF: 40351.7
Time prior to 1st pass: 40351.7
Total DFT energy = -849.813724692457
One electron energy = -2686.750385768603
Coulomb energy = 1156.534411581448
Exchange-Corr. energy = -87.708763139676
Nuclear repulsion energy = 768.111012634375
Numeric. integr. density = 91.999909746809
Total iterative time = 500.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000047 0.000010 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000120 -0.000080 -0.000122
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000013 -0.000006
4 C -0.601066 -1.289882 -1.794302 0.000537 0.000421 0.000537
5 H -1.088964 -2.356254 -3.488644 -0.000642 -0.000406 -0.000529
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 41175.4 date: Thu Sep 27 19:01:18 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09404E-06
Largest S eigenvalue : 8.26122E-06
Time after variat. SCF: 41176.7
Time prior to 1st pass: 41176.7
Total DFT energy = -849.813721697403
One electron energy = -2686.793256803472
Coulomb energy = 1156.554334381552
Exchange-Corr. energy = -87.710090908599
Nuclear repulsion energy = 768.135291633115
Numeric. integr. density = 91.999909852961
Total iterative time = 500.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000037 0.000013 0.000004
2 C -1.904068 1.277006 -1.537651 0.000069 -0.000117 -0.000194
3 H -1.406360 2.602645 -3.028361 -0.000021 0.000008 -0.000002
4 C -0.601066 -1.289882 -1.794302 -0.000393 -0.001109 -0.001156
5 H -1.078964 -2.346254 -3.488644 0.000388 0.001259 0.001283
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 42017.4 date: Thu Sep 27 19:15:20 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09926E-06
Largest S eigenvalue : 8.25855E-06
Time after variat. SCF: 42018.6
Time prior to 1st pass: 42018.7
Total DFT energy = -849.813721062169
One electron energy = -2686.728686615680
Coulomb energy = 1156.524814938756
Exchange-Corr. energy = -87.708316839699
Nuclear repulsion energy = 768.098467454454
Numeric. integr. density = 91.999909825313
Total iterative time = 511.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 -0.000008 -0.000011
2 C -1.904068 1.277006 -1.537651 0.000235 0.000093 0.000235
3 H -1.406360 2.602645 -3.028361 -0.000014 0.000004 -0.000019
4 C -0.601066 -1.289882 -1.794302 0.000222 0.001288 0.001115
5 H -1.078964 -2.366254 -3.488644 -0.000364 -0.001315 -0.001227
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 42870.1 date: Thu Sep 27 19:29:33 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09694E-06
Largest S eigenvalue : 8.25459E-06
Time after variat. SCF: 42871.4
Time prior to 1st pass: 42871.4
Total DFT energy = -849.813714915701
One electron energy = -2686.808194232971
Coulomb energy = 1156.561339405275
Exchange-Corr. energy = -87.710634687793
Nuclear repulsion energy = 768.143774599788
Numeric. integr. density = 91.999909756565
Total iterative time = 509.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000030 0.000003 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000164 0.000006 0.000025
3 H -1.406360 2.602645 -3.028361 -0.000017 -0.000002 -0.000004
4 C -0.601066 -1.289882 -1.794302 -0.000619 -0.001093 -0.002368
5 H -1.078964 -2.356254 -3.478644 0.000562 0.001247 0.002542
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 43727.0 date: Thu Sep 27 19:43:50 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09637E-06
Largest S eigenvalue : 8.26516E-06
Time after variat. SCF: 43728.3
Time prior to 1st pass: 43728.3
Total DFT energy = -849.813715296335
One electron energy = -2686.713896187334
Coulomb energy = 1156.517879328258
Exchange-Corr. energy = -87.707782530906
Nuclear repulsion energy = 768.090084093647
Numeric. integr. density = 91.999909899301
Total iterative time = 502.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000042 0.000002 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000139 -0.000027 0.000019
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000016 -0.000017
4 C -0.601066 -1.289882 -1.794302 0.000436 0.001228 0.002297
5 H -1.078964 -2.356254 -3.498644 -0.000525 -0.001263 -0.002460
6 C -1.345367 -2.595993 0.681056 0.000000 0.000000 0.000000
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 44559.4 date: Thu Sep 27 19:57:42 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09629E-06
Largest S eigenvalue : 8.25384E-06
Time after variat. SCF: 44560.6
Time prior to 1st pass: 44560.6
Total DFT energy = -849.813698165479
One electron energy = -2686.837449495923
Coulomb energy = 1156.577730810667
Exchange-Corr. energy = -87.709275190202
Nuclear repulsion energy = 768.155295709980
Numeric. integr. density = 91.999909223375
Total iterative time = 501.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000040 0.000013 -0.000012
2 C -1.904068 1.277006 -1.537651 0.000222 0.000128 -0.000120
3 H -1.406360 2.602645 -3.028361 -0.000031 0.000043 0.000001
4 C -0.601066 -1.289882 -1.794302 -0.000915 -0.000048 0.000178
5 H -1.078964 -2.356254 -3.488644 0.000019 0.000012 -0.000024
6 C -1.335367 -2.595993 0.681056 0.005952 -0.000154 0.000418
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 45451.3 date: Thu Sep 27 20:12:34 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09702E-06
Largest S eigenvalue : 8.26606E-06
Time after variat. SCF: 45452.6
Time prior to 1st pass: 45452.6
Total DFT energy = -849.813697543383
One electron energy = -2686.684130015761
Coulomb energy = 1156.501197306809
Exchange-Corr. energy = -87.709131597012
Nuclear repulsion energy = 768.078366762581
Numeric. integr. density = 91.999910512700
Total iterative time = 501.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 -0.000010 0.000005
2 C -1.904068 1.277006 -1.537651 0.000080 -0.000150 0.000162
3 H -1.406360 2.602645 -3.028361 -0.000004 -0.000029 -0.000023
4 C -0.601066 -1.289882 -1.794302 0.000754 0.000229 -0.000207
5 H -1.078964 -2.356254 -3.488644 -0.000002 -0.000067 0.000062
6 C -1.355367 -2.595993 0.681056 -0.006077 0.000055 -0.000385
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 46347.1 date: Thu Sep 27 20:27:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09447E-06
Largest S eigenvalue : 8.24904E-06
Time after variat. SCF: 46348.3
Time prior to 1st pass: 46348.3
Total DFT energy = -849.813699494296
One electron energy = -2686.992281906302
Coulomb energy = 1156.654101975836
Exchange-Corr. energy = -87.709577187870
Nuclear repulsion energy = 768.234057624040
Numeric. integr. density = 91.999910576064
Total iterative time = 499.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000045 -0.000006 0.000004
2 C -1.904068 1.277006 -1.537651 0.000133 -0.000320 0.000272
3 H -1.406360 2.602645 -3.028361 -0.000002 -0.000040 -0.000027
4 C -0.601066 -1.289882 -1.794302 -0.000221 -0.000848 0.000317
5 H -1.078964 -2.356254 -3.488644 0.000055 0.000077 -0.000118
6 C -1.345367 -2.585993 0.681056 -0.000125 0.005641 -0.000371
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 47217.3 date: Thu Sep 27 20:42:00 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09885E-06
Largest S eigenvalue : 8.27097E-06
Time after variat. SCF: 47218.6
Time prior to 1st pass: 47218.6
Total DFT energy = -849.813699186002
One electron energy = -2686.529766476886
Coulomb energy = 1156.425038615855
Exchange-Corr. energy = -87.708832944163
Nuclear repulsion energy = 767.999861619192
Numeric. integr. density = 91.999908730076
Total iterative time = 498.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000027 0.000010 -0.000011
2 C -1.904068 1.277006 -1.537651 0.000169 0.000294 -0.000226
3 H -1.406360 2.602645 -3.028361 -0.000033 0.000055 0.000005
4 C -0.601066 -1.289882 -1.794302 0.000057 0.001026 -0.000341
5 H -1.078964 -2.356254 -3.488644 -0.000037 -0.000133 0.000154
6 C -1.345367 -2.605993 0.681056 0.000099 -0.005643 0.000439
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 48089.6 date: Thu Sep 27 20:56:32 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09790E-06
Largest S eigenvalue : 8.24739E-06
Time after variat. SCF: 48090.9
Time prior to 1st pass: 48090.9
Total DFT energy = -849.813707450760
One electron energy = -2686.698275335020
Coulomb energy = 1156.508836293783
Exchange-Corr. energy = -87.709030461486
Nuclear repulsion energy = 768.084762051963
Numeric. integr. density = 91.999909215904
Total iterative time = 502.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000025 0.000005 -0.000008
2 C -1.904068 1.277006 -1.537651 0.000108 0.000181 -0.000053
3 H -1.406360 2.602645 -3.028361 -0.000024 0.000011 -0.000022
4 C -0.601066 -1.289882 -1.794302 0.000102 0.000460 -0.001441
5 H -1.078964 -2.356254 -3.488644 0.000065 0.000100 -0.000162
6 C -1.345367 -2.595993 0.691056 0.000388 -0.000376 0.004026
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 48965.3 date: Thu Sep 27 21:11:08 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09535E-06
Largest S eigenvalue : 8.27239E-06
Time after variat. SCF: 48966.6
Time prior to 1st pass: 48966.6
Total DFT energy = -849.813707701989
One electron energy = -2686.823401950906
Coulomb energy = 1156.570075008581
Exchange-Corr. energy = -87.709370132537
Nuclear repulsion energy = 768.148989372874
Numeric. integr. density = 91.999910445032
Total iterative time = 502.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000044 -0.000001 0.000001
2 C -1.904068 1.277006 -1.537651 0.000196 -0.000205 0.000096
3 H -1.406360 2.602645 -3.028361 -0.000011 0.000004 0.000000
4 C -0.601066 -1.289882 -1.794302 -0.000276 -0.000303 0.001451
5 H -1.078964 -2.356254 -3.488644 -0.000047 -0.000157 0.000201
6 C -1.345367 -2.595993 0.671056 -0.000426 0.000425 -0.004020
7 C -1.427619 -0.394480 2.611379 0.000000 0.000000 0.000000
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 49848.4 date: Thu Sep 27 21:25:51 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09625E-06
Largest S eigenvalue : 8.25294E-06
Time after variat. SCF: 49850.3
Time prior to 1st pass: 49850.3
Total DFT energy = -849.813698012481
One electron energy = -2686.844778334595
Coulomb energy = 1156.581373347497
Exchange-Corr. energy = -87.709284645211
Nuclear repulsion energy = 768.158991619828
Numeric. integr. density = 91.999909258700
Total iterative time = 498.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000040 0.000008 -0.000015
2 C -1.904068 1.277006 -1.537651 0.000219 0.000106 -0.000126
3 H -1.406360 2.602645 -3.028361 -0.000029 -0.000009 -0.000044
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000174 0.000042
5 H -1.078964 -2.356254 -3.488644 0.000014 -0.000036 0.000029
6 C -1.345367 -2.595993 0.681056 -0.000810 0.000031 0.000038
7 C -1.417619 -0.394480 2.611379 0.005973 -0.000305 0.000220
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 50794.4 date: Thu Sep 27 21:41:37 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09706E-06
Largest S eigenvalue : 8.26698E-06
Time after variat. SCF: 50795.7
Time prior to 1st pass: 50795.7
Total DFT energy = -849.813697520245
One electron energy = -2686.676805384391
Coulomb energy = 1156.497558038132
Exchange-Corr. energy = -87.709122228601
Nuclear repulsion energy = 768.074672054614
Numeric. integr. density = 91.999910477707
Total iterative time = 515.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000030 -0.000004 0.000009
2 C -1.904068 1.277006 -1.537651 0.000082 -0.000129 0.000168
3 H -1.406360 2.602645 -3.028361 -0.000006 0.000022 0.000023
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000002 -0.000065
5 H -1.078964 -2.356254 -3.488644 0.000003 -0.000019 0.000008
6 C -1.345367 -2.595993 0.681056 0.000756 -0.000040 -0.000017
7 C -1.437619 -0.394480 2.611379 -0.006089 0.000273 -0.000125
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 51745.5 date: Thu Sep 27 21:57:28 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09564E-06
Largest S eigenvalue : 8.27344E-06
Time after variat. SCF: 51746.8
Time prior to 1st pass: 51746.8
Total DFT energy = -849.813708300048
One electron energy = -2686.796024895519
Coulomb energy = 1156.556532953717
Exchange-Corr. energy = -87.709322585776
Nuclear repulsion energy = 768.135106227531
Numeric. integr. density = 91.999910289464
Total iterative time = 513.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000043 -0.000001 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000195 -0.000026 0.000172
3 H -1.406360 2.602645 -3.028361 -0.000013 -0.000007 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000069 0.000152 -0.000069
5 H -1.078964 -2.356254 -3.488644 0.000013 -0.000049 0.000034
6 C -1.345367 -2.595993 0.681056 -0.000034 -0.001182 -0.000440
7 C -1.427619 -0.384480 2.611379 -0.000306 0.003899 -0.000210
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 52680.8 date: Thu Sep 27 22:13:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09762E-06
Largest S eigenvalue : 8.24634E-06
Time after variat. SCF: 52682.0
Time prior to 1st pass: 52682.0
Total DFT energy = -849.813707907343
One electron energy = -2686.725624525913
Coulomb energy = 1156.522361259747
Exchange-Corr. energy = -87.709077459747
Nuclear repulsion energy = 768.098632818570
Numeric. integr. density = 91.999909313477
Total iterative time = 499.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000026 0.000005 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000109 0.000004 -0.000128
3 H -1.406360 2.602645 -3.028361 -0.000022 0.000020 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000094 0.000026 0.000046
5 H -1.078964 -2.356254 -3.488644 0.000004 -0.000007 0.000003
6 C -1.345367 -2.595993 0.681056 -0.000023 0.001202 0.000490
7 C -1.427619 -0.404480 2.611379 0.000281 -0.003938 0.000155
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 53601.6 date: Thu Sep 27 22:28:24 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09898E-06
Largest S eigenvalue : 8.26898E-06
Time after variat. SCF: 53602.8
Time prior to 1st pass: 53602.9
Total DFT energy = -849.813698701803
One electron energy = -2686.526560439390
Coulomb energy = 1156.423508961958
Exchange-Corr. energy = -87.708816981456
Nuclear repulsion energy = 767.998169757084
Numeric. integr. density = 91.999908688742
Total iterative time = 517.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000025 0.000010 -0.000013
2 C -1.904068 1.277006 -1.537651 0.000170 0.000204 -0.000341
3 H -1.406360 2.602645 -3.028361 -0.000032 -0.000014 -0.000059
4 C -0.601066 -1.289882 -1.794302 -0.000071 -0.000070 -0.000381
5 H -1.078964 -2.356254 -3.488644 0.000027 -0.000001 -0.000019
6 C -1.345367 -2.595993 0.681056 -0.000040 -0.000415 -0.001053
7 C -1.427619 -0.394480 2.621379 0.000186 -0.000217 0.005742
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 54528.0 date: Thu Sep 27 22:43:51 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09433E-06
Largest S eigenvalue : 8.25101E-06
Time after variat. SCF: 54529.3
Time prior to 1st pass: 54529.3
Total DFT energy = -849.813699097626
One electron energy = -2686.995510136567
Coulomb energy = 1156.655644044675
Exchange-Corr. energy = -87.709593669230
Nuclear repulsion energy = 768.235760663497
Numeric. integr. density = 91.999910668709
Total iterative time = 498.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000046 -0.000005 0.000005
2 C -1.904068 1.277006 -1.537651 0.000133 -0.000229 0.000389
3 H -1.406360 2.602645 -3.028361 -0.000003 0.000029 0.000037
4 C -0.601066 -1.289882 -1.794302 -0.000093 0.000250 0.000362
5 H -1.078964 -2.356254 -3.488644 -0.000010 -0.000055 0.000055
6 C -1.345367 -2.595993 0.681056 -0.000017 0.000428 0.001094
7 C -1.427619 -0.394480 2.601379 -0.000178 0.000159 -0.005723
8 C -0.721191 1.919640 1.019767 0.000000 0.000000 0.000000
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 55457.0 date: Thu Sep 27 22:59:20 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08999E-06
Largest S eigenvalue : 8.23551E-06
Time after variat. SCF: 55458.3
Time prior to 1st pass: 55458.3
Total DFT energy = -849.813706898270
One electron energy = -2686.802378747072
Coulomb energy = 1156.560917888569
Exchange-Corr. energy = -87.709309954791
Nuclear repulsion energy = 768.137063915024
Numeric. integr. density = 91.999914922162
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000307 -0.000080 -0.000204
2 C -1.904068 1.277006 -1.537651 -0.000528 -0.000090 -0.000253
3 H -1.406360 2.602645 -3.028361 0.000013 0.000037 0.000042
4 C -0.601066 -1.289882 -1.794302 0.000004 0.000086 0.000037
5 H -1.078964 -2.356254 -3.488644 -0.000013 -0.000019 0.000015
6 C -1.345367 -2.595993 0.681056 -0.000019 0.000006 -0.000003
7 C -1.427619 -0.394480 2.611379 -0.000854 -0.000180 0.000160
8 C -0.711191 1.919640 1.019767 0.004205 -0.000446 -0.000623
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 56409.4 date: Thu Sep 27 23:15:12 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10334E-06
Largest S eigenvalue : 8.28387E-06
Time after variat. SCF: 56410.7
Time prior to 1st pass: 56410.7
Total DFT energy = -849.813705505924
One electron energy = -2686.719507696986
Coulomb energy = 1156.518093554887
Exchange-Corr. energy = -87.709096108951
Nuclear repulsion energy = 768.096804745126
Numeric. integr. density = 91.999904937087
Total iterative time = 511.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000240 0.000085 0.000199
2 C -1.904068 1.277006 -1.537651 0.000829 0.000069 0.000304
3 H -1.406360 2.602645 -3.028361 -0.000048 -0.000025 -0.000062
4 C -0.601066 -1.289882 -1.794302 -0.000167 0.000091 -0.000060
5 H -1.078964 -2.356254 -3.488644 0.000031 -0.000036 0.000023
6 C -1.345367 -2.595993 0.681056 -0.000037 -0.000013 0.000026
7 C -1.427619 -0.394480 2.611379 0.000810 0.000143 -0.000149
8 C -0.731191 1.919640 1.019767 -0.004299 0.000453 0.000410
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 57382.1 date: Thu Sep 27 23:31:25 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10109E-06
Largest S eigenvalue : 8.27321E-06
Time after variat. SCF: 57383.4
Time prior to 1st pass: 57383.4
Total DFT energy = -849.813696296133
One electron energy = -2686.569109375019
Coulomb energy = 1156.446184851048
Exchange-Corr. energy = -87.708705148284
Nuclear repulsion energy = 768.017933376123
Numeric. integr. density = 91.999914095827
Total iterative time = 499.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000032 0.000002 0.000004
2 C -1.904068 1.277006 -1.537651 0.000049 -0.000779 -0.000178
3 H -1.406360 2.602645 -3.028361 0.000052 0.000086 0.000176
4 C -0.601066 -1.289882 -1.794302 -0.000087 -0.000177 -0.000330
5 H -1.078964 -2.356254 -3.488644 0.000035 -0.000081 0.000024
6 C -1.345367 -2.595993 0.681056 -0.000071 -0.000398 0.000008
7 C -1.427619 -0.394480 2.611379 -0.000187 -0.001374 0.000384
8 C -0.721191 1.929640 1.019767 -0.000540 0.006290 0.000906
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 58320.6 date: Thu Sep 27 23:47:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09224E-06
Largest S eigenvalue : 8.24664E-06
Time after variat. SCF: 58321.8
Time prior to 1st pass: 58321.8
Total DFT energy = -849.813696496362
One electron energy = -2686.952484573339
Coulomb energy = 1156.632702000619
Exchange-Corr. energy = -87.709705958782
Nuclear repulsion energy = 768.215792035141
Numeric. integr. density = 91.999905219479
Total iterative time = 499.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 0.000002 -0.000011
2 C -1.904068 1.277006 -1.537651 0.000257 0.000755 0.000220
3 H -1.406360 2.602645 -3.028361 -0.000088 -0.000072 -0.000198
4 C -0.601066 -1.289882 -1.794302 -0.000076 0.000357 0.000310
5 H -1.078964 -2.356254 -3.488644 -0.000017 0.000024 0.000012
6 C -1.345367 -2.595993 0.681056 0.000015 0.000398 0.000018
7 C -1.427619 -0.394480 2.611379 0.000158 0.001359 -0.000397
8 C -0.721191 1.909640 1.019767 0.000342 -0.006241 -0.001026
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 59307.3 date: Fri Sep 28 00:03:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09525E-06
Largest S eigenvalue : 8.28656E-06
Time after variat. SCF: 59309.1
Time prior to 1st pass: 59309.2
Total DFT energy = -849.813704193649
One electron energy = -2686.646687284205
Coulomb energy = 1156.485719026475
Exchange-Corr. energy = -87.708763644192
Nuclear repulsion energy = 768.056027708272
Numeric. integr. density = 91.999906848257
Total iterative time = 505.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000004 0.000025 0.000046
2 C -1.904068 1.277006 -1.537651 -0.000190 -0.000232 -0.001466
3 H -1.406360 2.602645 -3.028361 -0.000065 -0.000065 -0.000185
4 C -0.601066 -1.289882 -1.794302 -0.000046 -0.000161 -0.000190
5 H -1.078964 -2.356254 -3.488644 0.000021 -0.000043 0.000004
6 C -1.345367 -2.595993 0.681056 -0.000104 -0.000111 0.000096
7 C -1.427619 -0.394480 2.611379 0.000142 0.000424 -0.001022
8 C -0.721191 1.919640 1.029767 -0.000600 0.000950 0.004723
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 60235.7 date: Fri Sep 28 00:18:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09809E-06
Largest S eigenvalue : 8.23348E-06
Time after variat. SCF: 60237.0
Time prior to 1st pass: 60237.0
Total DFT energy = -849.813702088785
One electron energy = -2686.874892559599
Coulomb energy = 1156.593122047425
Exchange-Corr. energy = -87.709642943232
Nuclear repulsion energy = 768.177711366621
Numeric. integr. density = 91.999913001246
Total iterative time = 501.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000066 -0.000021 -0.000054
2 C -1.904068 1.277006 -1.537651 0.000516 0.000221 0.001553
3 H -1.406360 2.602645 -3.028361 0.000030 0.000078 0.000166
4 C -0.601066 -1.289882 -1.794302 -0.000119 0.000342 0.000168
5 H -1.078964 -2.356254 -3.488644 -0.000004 -0.000013 0.000033
6 C -1.345367 -2.595993 0.681056 0.000048 0.000104 -0.000072
7 C -1.427619 -0.394480 2.611379 -0.000176 -0.000447 0.001025
8 C -0.721191 1.919640 1.009767 0.000419 -0.000958 -0.004953
9 H -1.306309 3.716324 1.835788 0.000000 0.000000 0.000000
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 61193.0 date: Fri Sep 28 00:34:56 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09897E-06
Largest S eigenvalue : 8.25962E-06
Time after variat. SCF: 61194.7
Time prior to 1st pass: 61194.8
Total DFT energy = -849.813724301128
One electron energy = -2686.774585191818
Coulomb energy = 1156.546118286965
Exchange-Corr. energy = -87.709728648564
Nuclear repulsion energy = 768.124471252289
Numeric. integr. density = 91.999909889790
Total iterative time = 513.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000025 0.000003 0.000003
2 C -1.904068 1.277006 -1.537651 0.000188 -0.000152 -0.000024
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000011 -0.000005
4 C -0.601066 -1.289882 -1.794302 -0.000100 0.000071 -0.000034
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000035 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000021 -0.000023 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000007 -0.000079 -0.000031
8 C -0.721191 1.919640 1.019767 -0.000764 0.000704 0.000216
9 H -1.296309 3.716324 1.835788 0.000731 -0.000731 -0.000325
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 62156.0 date: Fri Sep 28 00:50:59 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09435E-06
Largest S eigenvalue : 8.26025E-06
Time after variat. SCF: 62157.2
Time prior to 1st pass: 62157.3
Total DFT energy = -849.813724237531
One electron energy = -2686.747320185566
Coulomb energy = 1156.533020945777
Exchange-Corr. energy = -87.708675161966
Nuclear repulsion energy = 768.109250164224
Numeric. integr. density = 91.999909749122
Total iterative time = 498.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000047 -0.000001 -0.000011
2 C -1.904068 1.277006 -1.537651 0.000116 0.000129 0.000067
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000002 -0.000017
4 C -0.601066 -1.289882 -1.794302 -0.000065 0.000108 0.000011
5 H -1.078964 -2.356254 -3.488644 0.000001 -0.000021 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000035 0.000017 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000032 0.000043 0.000039
8 C -0.721191 1.919640 1.019767 0.000613 -0.000694 -0.000397
9 H -1.316309 3.716324 1.835788 -0.000725 0.000703 0.000387
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 63103.5 date: Fri Sep 28 01:06:46 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09681E-06
Largest S eigenvalue : 8.26493E-06
Time after variat. SCF: 63104.8
Time prior to 1st pass: 63104.8
Total DFT energy = -849.813714002274
One electron energy = -2686.710518824532
Coulomb energy = 1156.516296613457
Exchange-Corr. energy = -87.707696119280
Nuclear repulsion energy = 768.088204328082
Numeric. integr. density = 91.999909890656
Total iterative time = 499.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 0.000004 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000153 -0.000042 0.000025
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000013 -0.000020
4 C -0.601066 -1.289882 -1.794302 -0.000087 0.000083 -0.000012
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000028 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000034 -0.000035 0.000030
7 C -1.427619 -0.394480 2.611379 0.000037 -0.000185 -0.000106
8 C -0.721191 1.919640 1.019767 0.000587 -0.002520 -0.001010
9 H -1.306309 3.726324 1.835788 -0.000696 0.002707 0.001030
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 64109.9 date: Fri Sep 28 01:23:32 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09649E-06
Largest S eigenvalue : 8.25482E-06
Time after variat. SCF: 64111.1
Time prior to 1st pass: 64111.2
Total DFT energy = -849.813713648654
One electron energy = -2686.811609303905
Coulomb energy = 1156.562940841396
Exchange-Corr. energy = -87.710723147119
Nuclear repulsion energy = 768.145677960975
Numeric. integr. density = 91.999909751882
Total iterative time = 499.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000031 -0.000002 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000150 0.000019 0.000017
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000000 -0.000001
4 C -0.601066 -1.289882 -1.794302 -0.000078 0.000093 -0.000013
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000028 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000022 0.000027 -0.000005
7 C -1.427619 -0.394480 2.611379 -0.000077 0.000151 0.000116
8 C -0.721191 1.919640 1.019767 -0.000774 0.002593 0.000869
9 H -1.306309 3.706324 1.835788 0.000735 -0.002795 -0.001003
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 65056.5 date: Fri Sep 28 01:39:19 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09936E-06
Largest S eigenvalue : 8.25786E-06
Time after variat. SCF: 65057.8
Time prior to 1st pass: 65057.8
Total DFT energy = -849.813722743684
One electron energy = -2686.735610728152
Coulomb energy = 1156.528048432002
Exchange-Corr. energy = -87.708529903548
Nuclear repulsion energy = 768.102369456015
Numeric. integr. density = 91.999909825873
Total iterative time = 499.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000010 0.000006
2 C -1.904068 1.277006 -1.537651 0.000249 -0.000237 -0.000054
3 H -1.406360 2.602645 -3.028361 -0.000014 0.000016 -0.000008
4 C -0.601066 -1.289882 -1.794302 -0.000092 0.000071 -0.000063
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000042 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000018 0.000027 -0.000013
7 C -1.427619 -0.394480 2.611379 -0.000071 0.000147 0.000098
8 C -0.721191 1.919640 1.019767 0.000204 -0.000906 -0.000993
9 H -1.306309 3.716324 1.845788 -0.000349 0.000999 0.000992
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 65997.2 date: Fri Sep 28 01:55:00 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09394E-06
Largest S eigenvalue : 8.26191E-06
Time after variat. SCF: 65998.5
Time prior to 1st pass: 65998.5
Total DFT energy = -849.813723427010
One electron energy = -2686.786292120558
Coulomb energy = 1156.551084114913
Exchange-Corr. energy = -87.709875402889
Nuclear repulsion energy = 768.131359981524
Numeric. integr. density = 91.999909861581
Total iterative time = 499.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000037 -0.000007 -0.000014
2 C -1.904068 1.277006 -1.537651 0.000054 0.000217 0.000098
3 H -1.406360 2.602645 -3.028361 -0.000021 -0.000002 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000073 0.000107 0.000039
5 H -1.078964 -2.356254 -3.488644 0.000001 -0.000014 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000038 -0.000034 0.000036
7 C -1.427619 -0.394480 2.611379 0.000033 -0.000183 -0.000090
8 C -0.721191 1.919640 1.019767 -0.000367 0.000924 0.000806
9 H -1.306309 3.716324 1.825788 0.000363 -0.001034 -0.000924
10 C 2.082999 1.845700 0.230603 0.000000 0.000000 0.000000
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 66933.6 date: Fri Sep 28 02:10:36 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10118E-06
Largest S eigenvalue : 8.27642E-06
Time after variat. SCF: 66934.9
Time prior to 1st pass: 66934.9
Total DFT energy = -849.813702930971
One electron energy = -2686.656166094685
Coulomb energy = 1156.487770461361
Exchange-Corr. energy = -87.708993136899
Nuclear repulsion energy = 768.063685839253
Numeric. integr. density = 91.999904900047
Total iterative time = 498.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000057 -0.000003 -0.000023
2 C -1.904068 1.277006 -1.537651 -0.000211 -0.000071 -0.000085
3 H -1.406360 2.602645 -3.028361 -0.000009 0.000017 -0.000003
4 C -0.601066 -1.289882 -1.794302 -0.000129 -0.000121 -0.000196
5 H -1.078964 -2.356254 -3.488644 -0.000043 -0.000033 0.000022
6 C -1.345367 -2.595993 0.681056 -0.000019 -0.000003 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000116 -0.000097 0.000067
8 C -0.721191 1.919640 1.019767 -0.001535 0.000026 0.000151
9 H -1.306309 3.716324 1.835788 -0.000065 -0.000016 0.000040
10 C 2.092999 1.845700 0.230603 0.004842 0.000321 0.000271
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 67888.9 date: Fri Sep 28 02:26:31 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09209E-06
Largest S eigenvalue : 8.24323E-06
Time after variat. SCF: 67890.2
Time prior to 1st pass: 67890.2
Total DFT energy = -849.813703586375
One electron energy = -2686.865936249936
Coulomb energy = 1156.591316895781
Exchange-Corr. energy = -87.709416246443
Nuclear repulsion energy = 768.170332014223
Numeric. integr. density = 91.999914970866
Total iterative time = 499.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000012 0.000008 0.000016
2 C -1.904068 1.277006 -1.537651 0.000516 0.000050 0.000129
3 H -1.406360 2.602645 -3.028361 -0.000025 -0.000004 -0.000018
4 C -0.601066 -1.289882 -1.794302 -0.000033 0.000302 0.000175
5 H -1.078964 -2.356254 -3.488644 0.000060 -0.000022 0.000016
6 C -1.345367 -2.595993 0.681056 -0.000037 -0.000004 0.000013
7 C -1.427619 -0.394480 2.611379 0.000078 0.000062 -0.000059
8 C -0.721191 1.919640 1.019767 0.001430 -0.000017 -0.000347
9 H -1.306309 3.716324 1.835788 0.000075 -0.000014 0.000020
10 C 2.072999 1.845700 0.230603 -0.004805 -0.000261 -0.000137
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 68871.4 date: Fri Sep 28 02:42:54 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10159E-06
Largest S eigenvalue : 8.28161E-06
Time after variat. SCF: 68872.6
Time prior to 1st pass: 68872.7
Total DFT energy = -849.813698783706
One electron energy = -2686.577682081207
Coulomb energy = 1156.449675545999
Exchange-Corr. energy = -87.708895144122
Nuclear repulsion energy = 768.023202895625
Numeric. integr. density = 91.999906256365
Total iterative time = 500.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000013 -0.000001 0.000001
2 C -1.904068 1.277006 -1.537651 0.000120 0.000005 0.000030
3 H -1.406360 2.602645 -3.028361 -0.000010 0.000014 -0.000006
4 C -0.601066 -1.289882 -1.794302 -0.000179 -0.000082 -0.000157
5 H -1.078964 -2.356254 -3.488644 -0.000009 -0.000041 0.000015
6 C -1.345367 -2.595993 0.681056 -0.000018 0.000004 0.000009
7 C -1.427619 -0.394480 2.611379 -0.000292 -0.000012 0.000063
8 C -0.721191 1.919640 1.019767 -0.000067 -0.000784 -0.000061
9 H -1.306309 3.716324 1.835788 0.000265 -0.000000 -0.000008
10 C 2.082999 1.855700 0.230603 0.000348 0.005660 -0.000848
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 69860.3 date: Fri Sep 28 02:59:23 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09174E-06
Largest S eigenvalue : 8.23858E-06
Time after variat. SCF: 69861.6
Time prior to 1st pass: 69861.6
Total DFT energy = -849.813700518623
One electron energy = -2686.943905884694
Coulomb energy = 1156.629230323046
Exchange-Corr. energy = -87.709515584503
Nuclear repulsion energy = 768.210490627528
Numeric. integr. density = 91.999913775787
Total iterative time = 505.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000057 0.000004 -0.000007
2 C -1.904068 1.277006 -1.537651 0.000181 -0.000029 0.000012
3 H -1.406360 2.602645 -3.028361 -0.000025 -0.000000 -0.000015
4 C -0.601066 -1.289882 -1.794302 0.000017 0.000263 0.000134
5 H -1.078964 -2.356254 -3.488644 0.000025 -0.000015 0.000022
6 C -1.345367 -2.595993 0.681056 -0.000038 -0.000011 0.000016
7 C -1.427619 -0.394480 2.611379 0.000253 -0.000023 -0.000056
8 C -0.721191 1.919640 1.019767 -0.000094 0.000795 -0.000114
9 H -1.306309 3.716324 1.835788 -0.000253 -0.000032 0.000068
10 C 2.082999 1.835700 0.230603 -0.000235 -0.005552 0.000866
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 70855.8 date: Fri Sep 28 03:15:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10081E-06
Largest S eigenvalue : 8.23370E-06
Time after variat. SCF: 70857.1
Time prior to 1st pass: 70857.1
Total DFT energy = -849.813704995099
One electron energy = -2686.771116662402
Coulomb energy = 1156.545685691396
Exchange-Corr. energy = -87.709088362232
Nuclear repulsion energy = 768.120814338139
Numeric. integr. density = 91.999912484218
Total iterative time = 501.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000093 -0.000025 -0.000046
2 C -1.904068 1.277006 -1.537651 -0.000116 -0.000017 0.000068
3 H -1.406360 2.602645 -3.028361 -0.000029 0.000014 -0.000018
4 C -0.601066 -1.289882 -1.794302 -0.000181 0.000008 -0.000057
5 H -1.078964 -2.356254 -3.488644 0.000011 -0.000040 0.000025
6 C -1.345367 -2.595993 0.681056 -0.000033 -0.000005 0.000016
7 C -1.427619 -0.394480 2.611379 0.000203 0.000018 -0.000054
8 C -0.721191 1.919640 1.019767 0.000174 0.000012 -0.000899
9 H -1.306309 3.716324 1.835788 0.000134 0.000000 0.000002
10 C 2.082999 1.845700 0.240603 0.000257 -0.000837 0.004494
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 71801.0 date: Fri Sep 28 03:31:44 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09252E-06
Largest S eigenvalue : 8.28608E-06
Time after variat. SCF: 71802.2
Time prior to 1st pass: 71802.3
Total DFT energy = -849.813705908494
One electron energy = -2686.750314679129
Coulomb energy = 1156.533117235048
Exchange-Corr. energy = -87.709315892673
Nuclear repulsion energy = 768.112807428259
Numeric. integr. density = 91.999907313923
Total iterative time = 501.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000024 0.000029 0.000038
2 C -1.904068 1.277006 -1.537651 0.000416 -0.000006 -0.000026
3 H -1.406360 2.602645 -3.028361 -0.000005 -0.000000 -0.000003
4 C -0.601066 -1.289882 -1.794302 0.000016 0.000172 0.000035
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000015 0.000013
6 C -1.345367 -2.595993 0.681056 -0.000022 -0.000001 0.000007
7 C -1.427619 -0.394480 2.611379 -0.000242 -0.000052 0.000064
8 C -0.721191 1.919640 1.019767 -0.000326 -0.000001 0.000715
9 H -1.306309 3.716324 1.835788 -0.000122 -0.000030 0.000059
10 C 2.082999 1.845700 0.220603 -0.000152 0.000892 -0.004396
11 H 2.533658 3.639522 -0.683730 0.000000 0.000000 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 72800.8 date: Fri Sep 28 03:48:23 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09506E-06
Largest S eigenvalue : 8.25952E-06
Time after variat. SCF: 72802.1
Time prior to 1st pass: 72802.1
Total DFT energy = -849.813724477865
One electron energy = -2686.740276980413
Coulomb energy = 1156.529604411198
Exchange-Corr. energy = -87.708810068624
Nuclear repulsion energy = 768.105758159974
Numeric. integr. density = 91.999910448263
Total iterative time = 500.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000006 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000151 -0.000017 0.000040
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000009 -0.000020
4 C -0.601066 -1.289882 -1.794302 -0.000076 0.000085 -0.000016
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000029 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000027 0.000003 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000084 -0.000002 0.000009
8 C -0.721191 1.919640 1.019767 -0.000176 -0.000278 0.000059
9 H -1.306309 3.716324 1.835788 0.000019 -0.000008 0.000032
10 C 2.082999 1.845700 0.230603 -0.000546 -0.000484 0.000307
11 H 2.543658 3.639522 -0.683730 0.000706 0.000522 -0.000290
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 73788.7 date: Fri Sep 28 04:04:51 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09825E-06
Largest S eigenvalue : 8.26021E-06
Time after variat. SCF: 73789.9
Time prior to 1st pass: 73790.0
Total DFT energy = -849.813724191888
One electron energy = -2686.781628884221
Coulomb energy = 1156.549535165057
Exchange-Corr. energy = -87.709593918065
Nuclear repulsion energy = 768.127963445341
Numeric. integr. density = 91.999909240424
Total iterative time = 508.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 -0.000002 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000006 0.000004
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000005 -0.000001
4 C -0.601066 -1.289882 -1.794302 -0.000087 0.000094 -0.000007
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000027 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000032 -0.000013 0.000012
7 C -1.427619 -0.394480 2.611379 0.000045 -0.000034 -0.000001
8 C -0.721191 1.919640 1.019767 0.000017 0.000292 -0.000241
9 H -1.306309 3.716324 1.835788 -0.000009 -0.000022 0.000028
10 C 2.082999 1.845700 0.230603 0.000619 0.000553 -0.000218
11 H 2.523658 3.639522 -0.683730 -0.000730 -0.000559 0.000241
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 74763.2 date: Fri Sep 28 04:21:06 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09685E-06
Largest S eigenvalue : 8.26005E-06
Time after variat. SCF: 74764.5
Time prior to 1st pass: 74764.5
Total DFT energy = -849.813714731478
One electron energy = -2686.709678502885
Coulomb energy = 1156.515757036393
Exchange-Corr. energy = -87.707714801736
Nuclear repulsion energy = 768.087921536750
Numeric. integr. density = 91.999909417952
Total iterative time = 500.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000004 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000132 -0.000016 0.000027
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000013 -0.000021
4 C -0.601066 -1.289882 -1.794302 -0.000071 0.000069 -0.000035
5 H -1.078964 -2.356254 -3.488644 0.000001 -0.000029 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000001 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000023 -0.000007 0.000003
8 C -0.721191 1.919640 1.019767 -0.000071 0.000024 -0.000096
9 H -1.306309 3.716324 1.835788 -0.000002 -0.000002 0.000031
10 C 2.082999 1.845700 0.230603 -0.000461 -0.002389 0.001051
11 H 2.533658 3.649522 -0.683730 0.000517 0.002587 -0.001100
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 75719.7 date: Fri Sep 28 04:37:02 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09646E-06
Largest S eigenvalue : 8.25973E-06
Time after variat. SCF: 75721.0
Time prior to 1st pass: 75721.0
Total DFT energy = -849.813713992564
One electron energy = -2686.812437119653
Coulomb energy = 1156.563465389159
Exchange-Corr. energy = -87.710703963028
Nuclear repulsion energy = 768.145961700958
Numeric. integr. density = 91.999910300465
Total iterative time = 505.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 -0.000000 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000172 -0.000007 0.000016
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000001 0.000000
4 C -0.601066 -1.289882 -1.794302 -0.000093 0.000109 0.000012
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000026 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000030 -0.000009 0.000015
7 C -1.427619 -0.394480 2.611379 -0.000017 -0.000029 0.000006
8 C -0.721191 1.919640 1.019767 -0.000090 -0.000012 -0.000083
9 H -1.306309 3.716324 1.835788 0.000013 -0.000029 0.000029
10 C 2.082999 1.845700 0.230603 0.000562 0.002524 -0.001008
11 H 2.533658 3.629522 -0.683730 -0.000565 -0.002690 0.001093
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 76674.3 date: Fri Sep 28 04:52:57 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09514E-06
Largest S eigenvalue : 8.25969E-06
Time after variat. SCF: 76675.5
Time prior to 1st pass: 76675.5
Total DFT energy = -849.813722623769
One electron energy = -2686.779031950658
Coulomb energy = 1156.547668235181
Exchange-Corr. energy = -87.709939893733
Nuclear repulsion energy = 768.127580985441
Numeric. integr. density = 91.999909690883
Total iterative time = 500.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 0.000000 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000157 -0.000014 0.000024
3 H -1.406360 2.602645 -3.028361 -0.000023 0.000006 -0.000005
4 C -0.601066 -1.289882 -1.794302 -0.000078 0.000067 -0.000024
5 H -1.078964 -2.356254 -3.488644 0.000002 -0.000031 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000025 -0.000004 0.000008
7 C -1.427619 -0.394480 2.611379 0.000014 -0.000025 0.000002
8 C -0.721191 1.919640 1.019767 -0.000040 0.000118 -0.000154
9 H -1.306309 3.716324 1.835788 0.000002 -0.000019 0.000030
10 C 2.082999 1.845700 0.230603 0.000299 0.001073 -0.000925
11 H 2.533658 3.639522 -0.673730 -0.000281 -0.001125 0.001055
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 77653.9 date: Fri Sep 28 05:09:16 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09816E-06
Largest S eigenvalue : 8.26009E-06
Time after variat. SCF: 77655.2
Time prior to 1st pass: 77655.2
Total DFT energy = -849.813722261216
One electron energy = -2686.742869855218
Coulomb energy = 1156.531467164609
Exchange-Corr. energy = -87.708466885188
Nuclear repulsion energy = 768.106147314581
Numeric. integr. density = 91.999910019095
Total iterative time = 514.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000032 0.000003 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000146 -0.000008 0.000019
3 H -1.406360 2.602645 -3.028361 -0.000014 0.000009 -0.000017
4 C -0.601066 -1.289882 -1.794302 -0.000086 0.000111 0.000002
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000024 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000030 -0.000002 0.000015
7 C -1.427619 -0.394480 2.611379 -0.000053 -0.000011 0.000007
8 C -0.721191 1.919640 1.019767 -0.000121 -0.000105 -0.000027
9 H -1.306309 3.716324 1.835788 0.000008 -0.000011 0.000031
10 C 2.082999 1.845700 0.230603 -0.000215 -0.000987 0.001013
11 H 2.533658 3.639522 -0.693730 0.000248 0.001068 -0.001106
12 C 2.166329 -0.380036 -1.720716 0.000000 0.000000 0.000000
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 78639.5 date: Fri Sep 28 05:25:42 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10154E-06
Largest S eigenvalue : 8.27635E-06
Time after variat. SCF: 78640.8
Time prior to 1st pass: 78640.8
Total DFT energy = -849.813702705089
One electron energy = -2686.648965473477
Coulomb energy = 1156.484279433202
Exchange-Corr. energy = -87.708976209860
Nuclear repulsion energy = 768.059959545046
Numeric. integr. density = 91.999904823195
Total iterative time = 501.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000060 0.000022 -0.000001
2 C -1.904068 1.277006 -1.537651 -0.000228 0.000084 0.000052
3 H -1.406360 2.602645 -3.028361 -0.000008 -0.000002 -0.000020
4 C -0.601066 -1.289882 -1.794302 -0.001516 -0.000180 -0.000025
5 H -1.078964 -2.356254 -3.488644 -0.000045 -0.000037 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000129 -0.000060 0.000093
7 C -1.427619 -0.394480 2.611379 -0.000010 -0.000017 0.000003
8 C -0.721191 1.919640 1.019767 -0.000151 0.000222 0.000100
9 H -1.306309 3.716324 1.835788 -0.000047 -0.000019 0.000035
10 C 2.082999 1.845700 0.230603 -0.000631 0.000003 0.000081
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000075 -0.000081
12 C 2.176329 -0.380036 -1.720716 0.004882 -0.000255 -0.000300
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 79632.2 date: Fri Sep 28 05:42:15 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09174E-06
Largest S eigenvalue : 8.24330E-06
Time after variat. SCF: 79633.5
Time prior to 1st pass: 79633.5
Total DFT energy = -849.813703428175
One electron energy = -2686.873152134012
Coulomb energy = 1156.594814908796
Exchange-Corr. energy = -87.709433360436
Nuclear repulsion energy = 768.174067157477
Numeric. integr. density = 91.999915066261
Total iterative time = 500.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000010 -0.000019 -0.000007
2 C -1.904068 1.277006 -1.537651 0.000534 -0.000108 -0.000010
3 H -1.406360 2.602645 -3.028361 -0.000026 0.000015 -0.000000
4 C -0.601066 -1.289882 -1.794302 0.001405 0.000377 0.000004
5 H -1.078964 -2.356254 -3.488644 0.000062 -0.000018 0.000021
6 C -1.345367 -2.595993 0.681056 0.000074 0.000054 -0.000070
7 C -1.427619 -0.394480 2.611379 -0.000028 -0.000019 0.000005
8 C -0.721191 1.919640 1.019767 -0.000007 -0.000213 -0.000282
9 H -1.306309 3.716324 1.835788 0.000058 -0.000012 0.000025
10 C 2.082999 1.845700 0.230603 0.000711 0.000071 0.000004
11 H 2.533658 3.639522 -0.683730 -0.000016 0.000031 0.000035
12 C 2.156329 -0.380036 -1.720716 -0.004839 0.000121 0.000236
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 80635.8 date: Fri Sep 28 05:58:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09211E-06
Largest S eigenvalue : 8.28372E-06
Time after variat. SCF: 80637.0
Time prior to 1st pass: 80637.0
Total DFT energy = -849.813707040831
One electron energy = -2686.769778219950
Coulomb energy = 1156.542654776890
Exchange-Corr. energy = -87.709345595499
Nuclear repulsion energy = 768.122761997728
Numeric. integr. density = 91.999907579706
Total iterative time = 500.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 0.000022 -0.000039 -0.000023
2 C -1.904068 1.277006 -1.537651 0.000399 0.000051 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000006 0.000001 -0.000002
4 C -0.601066 -1.289882 -1.794302 -0.000355 -0.000733 -0.000013
5 H -1.078964 -2.356254 -3.488644 -0.000154 -0.000066 0.000035
6 C -1.345367 -2.595993 0.681056 -0.000216 -0.000060 0.000050
7 C -1.427619 -0.394480 2.611379 -0.000015 -0.000014 0.000003
8 C -0.721191 1.919640 1.019767 0.000034 -0.000059 -0.000173
9 H -1.306309 3.716324 1.835788 0.000004 -0.000011 0.000016
10 C 2.082999 1.845700 0.230603 0.000031 -0.001022 -0.000218
11 H 2.533658 3.639522 -0.683730 0.000004 -0.000204 -0.000217
12 C 2.166329 -0.370036 -1.720716 -0.000140 0.004178 -0.000728
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 81640.0 date: Fri Sep 28 06:15:43 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10121E-06
Largest S eigenvalue : 8.23605E-06
Time after variat. SCF: 81641.2
Time prior to 1st pass: 81641.3
Total DFT energy = -849.813706050391
One electron energy = -2686.751662208585
Coulomb energy = 1156.536145297323
Exchange-Corr. energy = -87.709057734626
Nuclear repulsion energy = 768.110868595497
Numeric. integr. density = 91.999912188941
Total iterative time = 501.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000091 0.000043 0.000016
2 C -1.904068 1.277006 -1.537651 -0.000099 -0.000073 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000029 0.000012 -0.000019
4 C -0.601066 -1.289882 -1.794302 0.000200 0.000916 -0.000010
5 H -1.078964 -2.356254 -3.488644 0.000171 0.000010 0.000002
6 C -1.345367 -2.595993 0.681056 0.000161 0.000052 -0.000027
7 C -1.427619 -0.394480 2.611379 -0.000024 -0.000021 0.000005
8 C -0.721191 1.919640 1.019767 -0.000193 0.000069 -0.000008
9 H -1.306309 3.716324 1.835788 0.000007 -0.000019 0.000044
10 C 2.082999 1.845700 0.230603 0.000049 0.001071 0.000282
11 H 2.533658 3.639522 -0.683730 -0.000033 0.000156 0.000169
12 C 2.166329 -0.390036 -1.720716 0.000237 -0.004265 0.000681
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 82613.2 date: Fri Sep 28 06:31:56 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09250E-06
Largest S eigenvalue : 8.23598E-06
Time after variat. SCF: 82614.4
Time prior to 1st pass: 82614.5
Total DFT energy = -849.813699687668
One electron energy = -2686.939654699498
Coulomb energy = 1156.627291763782
Exchange-Corr. energy = -87.709490156439
Nuclear repulsion energy = 768.208153404487
Numeric. integr. density = 91.999913891325
Total iterative time = 501.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000066 0.000011 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000131 -0.000002 0.000040
3 H -1.406360 2.602645 -3.028361 -0.000026 0.000012 -0.000007
4 C -0.601066 -1.289882 -1.794302 -0.000090 0.000106 -0.000805
5 H -1.078964 -2.356254 -3.488644 -0.000232 -0.000071 0.000027
6 C -1.345367 -2.595993 0.681056 0.000265 0.000074 0.000019
7 C -1.427619 -0.394480 2.611379 -0.000030 -0.000022 0.000012
8 C -0.721191 1.919640 1.019767 0.000015 -0.000140 -0.000222
9 H -1.306309 3.716324 1.835788 0.000021 -0.000020 0.000021
10 C 2.082999 1.845700 0.230603 0.000101 -0.000247 -0.000937
11 H 2.533658 3.639522 -0.683730 -0.000037 0.000060 0.000057
12 C 2.166329 -0.380036 -1.710716 -0.000208 -0.000712 0.005722
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 83602.4 date: Fri Sep 28 06:48:25 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10084E-06
Largest S eigenvalue : 8.28421E-06
Time after variat. SCF: 83603.7
Time prior to 1st pass: 83603.7
Total DFT energy = -849.813697810798
One electron energy = -2686.581911515682
Coulomb energy = 1156.451612718349
Exchange-Corr. energy = -87.708921456466
Nuclear repulsion energy = 768.025522443001
Numeric. integr. density = 91.999906140250
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000004 -0.000007 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000170 -0.000019 0.000003
3 H -1.406360 2.602645 -3.028361 -0.000009 0.000001 -0.000015
4 C -0.601066 -1.289882 -1.794302 -0.000075 0.000069 0.000783
5 H -1.078964 -2.356254 -3.488644 0.000250 0.000015 0.000011
6 C -1.345367 -2.595993 0.681056 -0.000320 -0.000079 0.000004
7 C -1.427619 -0.394480 2.611379 -0.000009 -0.000015 -0.000004
8 C -0.721191 1.919640 1.019767 -0.000173 0.000152 0.000041
9 H -1.306309 3.716324 1.835788 -0.000011 -0.000010 0.000040
10 C 2.082999 1.845700 0.230603 -0.000022 0.000301 0.001006
11 H 2.533658 3.639522 -0.683730 0.000007 -0.000102 -0.000102
12 C 2.166329 -0.380036 -1.730716 0.000330 0.000680 -0.005861
13 H 2.658504 0.311637 -3.601202 0.000000 0.000000 0.000000
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 84566.3 date: Fri Sep 28 07:04:29 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09502E-06
Largest S eigenvalue : 8.25952E-06
Time after variat. SCF: 84567.6
Time prior to 1st pass: 84567.6
Total DFT energy = -849.813724311901
One electron energy = -2686.738850648966
Coulomb energy = 1156.528957955082
Exchange-Corr. energy = -87.708776725564
Nuclear repulsion energy = 768.104945107548
Numeric. integr. density = 91.999910425720
Total iterative time = 505.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000003 -0.000007
2 C -1.904068 1.277006 -1.537651 0.000151 -0.000028 0.000029
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000016 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000183 -0.000023 0.000280
5 H -1.078964 -2.356254 -3.488644 0.000022 -0.000030 0.000012
6 C -1.345367 -2.595993 0.681056 -0.000090 -0.000013 -0.000005
7 C -1.427619 -0.394480 2.611379 -0.000018 -0.000019 -0.000002
8 C -0.721191 1.919640 1.019767 -0.000074 0.000013 -0.000084
9 H -1.306309 3.716324 1.835788 0.000003 -0.000014 0.000031
10 C 2.082999 1.845700 0.230603 0.000037 0.000050 0.000037
11 H 2.533658 3.639522 -0.683730 -0.000004 -0.000018 -0.000026
12 C 2.166329 -0.380036 -1.720716 -0.000570 -0.000261 0.000552
13 H 2.668504 0.311637 -3.601202 0.000735 0.000245 -0.000597
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 85586.3 date: Fri Sep 28 07:21:29 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09830E-06
Largest S eigenvalue : 8.26021E-06
Time after variat. SCF: 85587.6
Time prior to 1st pass: 85587.7
Total DFT energy = -849.813724073799
One electron energy = -2686.783057826195
Coulomb energy = 1156.550181193968
Exchange-Corr. energy = -87.709627379611
Nuclear repulsion energy = 768.128779938040
Numeric. integr. density = 91.999909259779
Total iterative time = 502.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000042 0.000001 0.000000
2 C -1.904068 1.277006 -1.537651 0.000154 0.000006 0.000013
3 H -1.406360 2.602645 -3.028361 -0.000017 -0.000002 -0.000007
4 C -0.601066 -1.289882 -1.794302 0.000020 0.000204 -0.000305
5 H -1.078964 -2.356254 -3.488644 -0.000006 -0.000025 0.000025
6 C -1.345367 -2.595993 0.681056 0.000035 0.000006 0.000030
7 C -1.427619 -0.394480 2.611379 -0.000024 -0.000017 0.000013
8 C -0.721191 1.919640 1.019767 -0.000086 -0.000001 -0.000095
9 H -1.306309 3.716324 1.835788 0.000007 -0.000016 0.000029
10 C 2.082999 1.845700 0.230603 0.000044 0.000024 0.000048
11 H 2.533658 3.639522 -0.683730 -0.000025 -0.000026 -0.000021
12 C 2.166329 -0.380036 -1.720716 0.000646 0.000172 -0.000631
13 H 2.648504 0.311637 -3.601202 -0.000754 -0.000196 0.000630
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 86604.7 date: Fri Sep 28 07:38:27 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09806E-06
Largest S eigenvalue : 8.26005E-06
Time after variat. SCF: 86605.9
Time prior to 1st pass: 86606.0
Total DFT energy = -849.813723502497
One electron energy = -2686.748814299643
Coulomb energy = 1156.534201657387
Exchange-Corr. energy = -87.708650376424
Nuclear repulsion energy = 768.109539516183
Numeric. integr. density = 91.999910114810
Total iterative time = 502.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000002 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000149 -0.000010 0.000018
3 H -1.406360 2.602645 -3.028361 -0.000014 0.000012 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000130 0.000034 0.000119
5 H -1.078964 -2.356254 -3.488644 0.000013 -0.000028 0.000016
6 C -1.345367 -2.595993 0.681056 -0.000063 -0.000008 0.000005
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000021 0.000003
8 C -0.721191 1.919640 1.019767 -0.000084 -0.000013 -0.000112
9 H -1.306309 3.716324 1.835788 0.000013 -0.000017 0.000027
10 C 2.082999 1.845700 0.230603 0.000110 0.000099 -0.000178
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000003 -0.000022
12 C 2.166329 -0.380036 -1.720716 -0.000170 -0.000790 0.000776
13 H 2.658504 0.321637 -3.601202 0.000207 0.000867 -0.000854
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 87595.6 date: Fri Sep 28 07:54:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09525E-06
Largest S eigenvalue : 8.25973E-06
Time after variat. SCF: 87597.2
Time prior to 1st pass: 87597.3
Total DFT energy = -849.813723892335
One electron energy = -2686.773065059677
Coulomb energy = 1156.544927221200
Exchange-Corr. energy = -87.709754750336
Nuclear repulsion energy = 768.124168696477
Numeric. integr. density = 91.999909612901
Total iterative time = 502.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000037 0.000002 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000013 0.000026
3 H -1.406360 2.602645 -3.028361 -0.000022 0.000002 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000034 0.000145 -0.000143
5 H -1.078964 -2.356254 -3.488644 0.000004 -0.000027 0.000021
6 C -1.345367 -2.595993 0.681056 0.000007 0.000001 0.000019
7 C -1.427619 -0.394480 2.611379 -0.000017 -0.000014 0.000004
8 C -0.721191 1.919640 1.019767 -0.000077 0.000026 -0.000067
9 H -1.306309 3.716324 1.835788 -0.000003 -0.000014 0.000033
10 C 2.082999 1.845700 0.230603 -0.000030 -0.000027 0.000263
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000040 -0.000025
12 C 2.166329 -0.380036 -1.720716 0.000254 0.000698 -0.000861
13 H 2.658504 0.301637 -3.601202 -0.000233 -0.000813 0.000896
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 88567.9 date: Fri Sep 28 08:11:10 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09620E-06
Largest S eigenvalue : 8.25969E-06
Time after variat. SCF: 88569.2
Time prior to 1st pass: 88569.2
Total DFT energy = -849.813712896827
One electron energy = -2686.813679912099
Coulomb energy = 1156.564049940097
Exchange-Corr. energy = -87.710777885680
Nuclear repulsion energy = 768.146694960856
Numeric. integr. density = 91.999910295493
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000040 -0.000000 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000172 -0.000007 0.000018
3 H -1.406360 2.602645 -3.028361 -0.000018 -0.000003 -0.000003
4 C -0.601066 -1.289882 -1.794302 -0.000091 0.000086 0.000003
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000024 0.000033
6 C -1.345367 -2.595993 0.681056 -0.000024 -0.000003 0.000023
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000020 0.000009
8 C -0.721191 1.919640 1.019767 -0.000089 -0.000017 -0.000104
9 H -1.306309 3.716324 1.835788 0.000012 -0.000014 0.000029
10 C 2.082999 1.845700 0.230603 0.000088 0.000101 -0.000110
11 H 2.533658 3.639522 -0.683730 -0.000019 -0.000026 -0.000005
12 C 2.166329 -0.380036 -1.720716 0.000637 0.000791 -0.002735
13 H 2.658504 0.311637 -3.591202 -0.000638 -0.000867 0.002906
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 89626.7 date: Fri Sep 28 08:28:49 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09710E-06
Largest S eigenvalue : 8.26009E-06
Time after variat. SCF: 89628.4
Time prior to 1st pass: 89628.5
Total DFT energy = -849.813713630988
One electron energy = -2686.708462746020
Coulomb energy = 1156.515186885670
Exchange-Corr. energy = -87.707642695846
Nuclear repulsion energy = 768.087204925208
Numeric. integr. density = 91.999909414603
Total iterative time = 549.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000004 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000132 -0.000016 0.000025
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000016 -0.000018
4 C -0.601066 -1.289882 -1.794302 -0.000074 0.000091 -0.000025
5 H -1.078964 -2.356254 -3.488644 0.000002 -0.000030 0.000005
6 C -1.345367 -2.595993 0.681056 -0.000032 -0.000004 0.000001
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000017 0.000001
8 C -0.721191 1.919640 1.019767 -0.000072 0.000030 -0.000076
9 H -1.306309 3.716324 1.835788 -0.000002 -0.000017 0.000031
10 C 2.082999 1.845700 0.230603 -0.000007 -0.000027 0.000193
11 H 2.533658 3.639522 -0.683730 -0.000011 -0.000017 -0.000042
12 C 2.166329 -0.380036 -1.720716 -0.000531 -0.000843 0.002578
13 H 2.658504 0.311637 -3.611202 0.000590 0.000881 -0.002797
14 C 4.205747 -2.211398 -0.777454 0.000000 0.000000 0.000000
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 90681.2 date: Fri Sep 28 08:46:24 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09817E-06
Largest S eigenvalue : 8.28786E-06
Time after variat. SCF: 90682.5
Time prior to 1st pass: 90682.5
Total DFT energy = -849.813702006131
One electron energy = -2686.596120569178
Coulomb energy = 1156.457703561164
Exchange-Corr. energy = -87.709056227391
Nuclear repulsion energy = 768.033771229275
Numeric. integr. density = 91.999909231409
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000037 0.000014 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000095 -0.000041 0.000016
3 H -1.406360 2.602645 -3.028361 -0.000015 0.000011 -0.000016
4 C -0.601066 -1.289882 -1.794302 -0.000297 0.000283 -0.000051
5 H -1.078964 -2.356254 -3.488644 0.000015 -0.000032 0.000012
6 C -1.345367 -2.595993 0.681056 -0.000018 0.000010 0.000004
7 C -1.427619 -0.394480 2.611379 -0.000022 -0.000014 0.000008
8 C -0.721191 1.919640 1.019767 -0.000085 -0.000001 -0.000098
9 H -1.306309 3.716324 1.835788 0.000009 -0.000015 0.000031
10 C 2.082999 1.845700 0.230603 0.000038 0.000136 0.000087
11 H 2.533658 3.639522 -0.683730 -0.000020 -0.000022 -0.000029
12 C 2.166329 -0.380036 -1.720716 -0.001188 0.000385 -0.000263
13 H 2.658504 0.311637 -3.601202 0.000008 -0.000005 0.000032
14 C 4.215747 -2.211398 -0.777454 0.005194 0.000454 -0.000689
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 91669.2 date: Fri Sep 28 09:02:52 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09516E-06
Largest S eigenvalue : 8.23257E-06
Time after variat. SCF: 91670.4
Time prior to 1st pass: 91670.4
Total DFT energy = -849.813701354895
One electron energy = -2686.925768009413
Coulomb energy = 1156.621380100873
Exchange-Corr. energy = -87.709350205862
Nuclear repulsion energy = 768.200036759507
Numeric. integr. density = 91.999910497036
Total iterative time = 500.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 -0.000012 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000208 0.000019 0.000027
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000003 -0.000005
4 C -0.601066 -1.289882 -1.794302 0.000136 -0.000105 0.000029
5 H -1.078964 -2.356254 -3.488644 0.000002 -0.000023 0.000025
6 C -1.345367 -2.595993 0.681056 -0.000037 -0.000017 0.000021
7 C -1.427619 -0.394480 2.611379 -0.000017 -0.000022 -0.000000
8 C -0.721191 1.919640 1.019767 -0.000075 0.000011 -0.000082
9 H -1.306309 3.716324 1.835788 0.000002 -0.000017 0.000029
10 C 2.082999 1.845700 0.230603 0.000043 -0.000064 -0.000003
11 H 2.533658 3.639522 -0.683730 -0.000009 -0.000021 -0.000016
12 C 2.166329 -0.380036 -1.720716 0.001294 -0.000497 0.000195
13 H 2.658504 0.311637 -3.601202 -0.000033 0.000054 0.000006
14 C 4.195747 -2.211398 -0.777454 -0.005224 -0.000436 0.000567
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 92650.4 date: Fri Sep 28 09:19:13 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09519E-06
Largest S eigenvalue : 8.21741E-06
Time after variat. SCF: 92651.6
Time prior to 1st pass: 92651.7
Total DFT energy = -849.813699208785
One electron energy = -2686.907776738759
Coulomb energy = 1156.612133440923
Exchange-Corr. energy = -87.709495363285
Nuclear repulsion energy = 768.191439452336
Numeric. integr. density = 91.999908286244
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000058 0.000010 0.000001
2 C -1.904068 1.277006 -1.537651 0.000148 -0.000029 0.000010
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000002 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000095 0.000201 -0.000078
5 H -1.078964 -2.356254 -3.488644 -0.000004 -0.000025 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000024 0.000008 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000014 -0.000020 0.000009
8 C -0.721191 1.919640 1.019767 -0.000073 -0.000022 -0.000098
9 H -1.306309 3.716324 1.835788 0.000011 -0.000013 0.000031
10 C 2.082999 1.845700 0.230603 0.000202 -0.000232 0.000000
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000042 -0.000040
12 C 2.166329 -0.380036 -1.720716 0.000440 -0.001190 0.000196
13 H 2.658504 0.311637 -3.601202 0.000069 -0.000045 0.000054
14 C 4.205747 -2.201398 -0.777454 0.000374 0.005745 0.000220
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 93634.7 date: Fri Sep 28 09:35:37 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09808E-06
Largest S eigenvalue : 8.30270E-06
Time after variat. SCF: 93635.9
Time prior to 1st pass: 93635.9
Total DFT energy = -849.813698203527
One electron energy = -2686.613926498017
Coulomb energy = 1156.466851706544
Exchange-Corr. energy = -87.708913654514
Nuclear repulsion energy = 768.042290242460
Numeric. integr. density = 91.999911339675
Total iterative time = 515.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000009 -0.000007 -0.000008
2 C -1.904068 1.277006 -1.537651 0.000154 0.000006 0.000033
3 H -1.406360 2.602645 -3.028361 -0.000015 0.000011 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000067 -0.000022 0.000056
5 H -1.078964 -2.356254 -3.488644 0.000021 -0.000030 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000032 -0.000014 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000025 -0.000016 -0.000001
8 C -0.721191 1.919640 1.019767 -0.000086 0.000033 -0.000082
9 H -1.306309 3.716324 1.835788 -0.000000 -0.000018 0.000029
10 C 2.082999 1.845700 0.230603 -0.000118 0.000300 0.000084
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000002 -0.000007
12 C 2.166329 -0.380036 -1.720716 -0.000336 0.001087 -0.000267
13 H 2.658504 0.311637 -3.601202 -0.000093 0.000093 -0.000016
14 C 4.205747 -2.221398 -0.777454 -0.000508 -0.005868 -0.000312
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 94625.8 date: Fri Sep 28 09:52:08 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09777E-06
Largest S eigenvalue : 8.26976E-06
Time after variat. SCF: 94627.2
Time prior to 1st pass: 94627.3
Total DFT energy = -849.813704642586
One electron energy = -2686.849392424743
Coulomb energy = 1156.583039078168
Exchange-Corr. energy = -87.709289771016
Nuclear repulsion energy = 768.161938475005
Numeric. integr. density = 91.999913606650
Total iterative time = 537.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000022 -0.000003 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000145 -0.000006 0.000026
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000002 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000080 -0.000011
5 H -1.078964 -2.356254 -3.488644 0.000013 -0.000028 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000022 -0.000012 0.000016
7 C -1.427619 -0.394480 2.611379 -0.000016 -0.000024 0.000001
8 C -0.721191 1.919640 1.019767 -0.000082 -0.000002 -0.000107
9 H -1.306309 3.716324 1.835788 0.000012 -0.000017 0.000027
10 C 2.082999 1.845700 0.230603 0.000115 -0.000035 0.000098
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000025 -0.000038
12 C 2.166329 -0.380036 -1.720716 -0.000144 0.000213 -0.000867
13 H 2.658504 0.311637 -3.601202 -0.000221 0.000226 -0.000057
14 C 4.205747 -2.211398 -0.767454 -0.000645 0.000267 0.004628
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 95624.7 date: Fri Sep 28 10:08:47 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09554E-06
Largest S eigenvalue : 8.24984E-06
Time after variat. SCF: 95625.9
Time prior to 1st pass: 95626.0
Total DFT energy = -849.813704346204
One electron energy = -2686.672392898244
Coulomb energy = 1156.495945429557
Exchange-Corr. energy = -87.709113866747
Nuclear repulsion energy = 768.071856989229
Numeric. integr. density = 91.999906077437
Total iterative time = 505.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000046 0.000007 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000017 0.000017
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000010 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000099 -0.000012
5 H -1.078964 -2.356254 -3.488644 0.000005 -0.000026 0.000022
6 C -1.345367 -2.595993 0.681056 -0.000035 0.000007 0.000008
7 C -1.427619 -0.394480 2.611379 -0.000023 -0.000013 0.000007
8 C -0.721191 1.919640 1.019767 -0.000077 0.000013 -0.000073
9 H -1.306309 3.716324 1.835788 -0.000001 -0.000014 0.000033
10 C 2.082999 1.845700 0.230603 -0.000036 0.000107 -0.000013
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000018 -0.000009
12 C 2.166329 -0.380036 -1.720716 0.000231 -0.000306 0.000784
13 H 2.658504 0.311637 -3.601202 0.000197 -0.000179 0.000096
14 C 4.205747 -2.211398 -0.787454 0.000607 -0.000272 -0.004626
15 C 4.615710 -1.599424 2.021693 0.000000 0.000000 0.000000
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 96627.2 date: Fri Sep 28 10:25:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09687E-06
Largest S eigenvalue : 8.26063E-06
Time after variat. SCF: 96628.5
Time prior to 1st pass: 96628.6
Total DFT energy = -849.813697177950
One electron energy = -2686.601949618771
Coulomb energy = 1156.460996207460
Exchange-Corr. energy = -87.709040212708
Nuclear repulsion energy = 768.036296446069
Numeric. integr. density = 91.999911264612
Total iterative time = 513.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000043 0.000001 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000151 -0.000013 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000004 -0.000007
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000103 -0.000019
5 H -1.078964 -2.356254 -3.488644 0.000012 -0.000029 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000039 -0.000008 0.000015
7 C -1.427619 -0.394480 2.611379 -0.000031 -0.000021 0.000008
8 C -0.721191 1.919640 1.019767 -0.000079 0.000012 -0.000105
9 H -1.306309 3.716324 1.835788 0.000008 -0.000015 0.000032
10 C 2.082999 1.845700 0.230603 -0.000038 0.000284 -0.000041
11 H 2.533658 3.639522 -0.683730 -0.000036 -0.000008 -0.000047
12 C 2.166329 -0.380036 -1.720716 -0.000023 0.000000 -0.000298
13 H 2.658504 0.311637 -3.601202 -0.000035 0.000046 0.000003
14 C 4.205747 -2.211398 -0.777454 -0.000814 -0.000052 -0.000115
15 C 4.625710 -1.599424 2.021693 0.006132 0.000008 0.000075
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 97676.7 date: Fri Sep 28 10:42:59 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09645E-06
Largest S eigenvalue : 8.25916E-06
Time after variat. SCF: 97678.0
Time prior to 1st pass: 97678.0
Total DFT energy = -849.813697632691
One electron energy = -2686.919676335498
Coulomb energy = 1156.617938215274
Exchange-Corr. energy = -87.709366006116
Nuclear repulsion energy = 768.197406493648
Numeric. integr. density = 91.999908497342
Total iterative time = 502.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000027 0.000003 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000153 -0.000011 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000010 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000075 -0.000004
5 H -1.078964 -2.356254 -3.488644 0.000006 -0.000025 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000016 0.000001 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000008 -0.000016 0.000000
8 C -0.721191 1.919640 1.019767 -0.000080 -0.000000 -0.000075
9 H -1.306309 3.716324 1.835788 0.000003 -0.000017 0.000028
10 C 2.082999 1.845700 0.230603 0.000117 -0.000211 0.000126
11 H 2.533658 3.639522 -0.683730 0.000007 -0.000035 0.000000
12 C 2.166329 -0.380036 -1.720716 0.000104 -0.000087 0.000215
13 H 2.658504 0.311637 -3.601202 0.000010 0.000002 0.000036
14 C 4.205747 -2.211398 -0.777454 0.000749 0.000023 0.000054
15 C 4.605710 -1.599424 2.021693 -0.006094 -0.000082 0.000008
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 98667.2 date: Fri Sep 28 10:59:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09614E-06
Largest S eigenvalue : 8.25476E-06
Time after variat. SCF: 98668.5
Time prior to 1st pass: 98668.5
Total DFT energy = -849.813703977369
One electron energy = -2686.868769164549
Coulomb energy = 1156.592873040311
Exchange-Corr. energy = -87.709379668540
Nuclear repulsion energy = 768.171571815409
Numeric. integr. density = 91.999909720577
Total iterative time = 501.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000000 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000150 -0.000011 0.000027
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000010 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000086 -0.000015
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000030 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000025 0.000004 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000013 -0.000016 0.000002
8 C -0.721191 1.919640 1.019767 -0.000080 -0.000000 -0.000091
9 H -1.306309 3.716324 1.835788 0.000007 -0.000017 0.000030
10 C 2.082999 1.845700 0.230603 0.000184 -0.000106 0.000160
11 H 2.533658 3.639522 -0.683730 -0.000006 -0.000029 -0.000027
12 C 2.166329 -0.380036 -1.720716 0.000062 -0.000044 0.000082
13 H 2.658504 0.311637 -3.601202 0.000011 -0.000004 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000115 -0.000770 -0.000239
15 C 4.615710 -1.589424 2.021693 0.000011 0.004776 -0.000714
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 99696.5 date: Fri Sep 28 11:16:39 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09715E-06
Largest S eigenvalue : 8.26503E-06
Time after variat. SCF: 99697.7
Time prior to 1st pass: 99697.7
Total DFT energy = -849.813703888463
One electron energy = -2686.653033459070
Coulomb energy = 1156.486115146985
Exchange-Corr. energy = -87.709024080522
Nuclear repulsion energy = 768.062238504144
Numeric. integr. density = 91.999910006674
Total iterative time = 499.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000003 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000012 0.000017
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000004 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000093 -0.000008
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000025 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000031 -0.000010 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000026 -0.000020 0.000006
8 C -0.721191 1.919640 1.019767 -0.000081 0.000012 -0.000089
9 H -1.306309 3.716324 1.835788 0.000004 -0.000014 0.000031
10 C 2.082999 1.845700 0.230603 -0.000101 0.000179 -0.000074
11 H 2.533658 3.639522 -0.683730 -0.000022 -0.000015 -0.000019
12 C 2.166329 -0.380036 -1.720716 0.000021 -0.000043 -0.000165
13 H 2.658504 0.311637 -3.601202 -0.000035 0.000051 0.000017
14 C 4.205747 -2.211398 -0.777454 0.000050 0.000737 0.000180
15 C 4.615710 -1.609424 2.021693 -0.000083 -0.004721 0.000752
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 100701.6 date: Fri Sep 28 11:33:24 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09723E-06
Largest S eigenvalue : 8.26574E-06
Time after variat. SCF: 100702.8
Time prior to 1st pass: 100702.9
Total DFT energy = -849.813702884491
One electron energy = -2686.631077104058
Coulomb energy = 1156.475255511084
Exchange-Corr. energy = -87.708992643924
Nuclear repulsion energy = 768.051111352407
Numeric. integr. density = 91.999910115553
Total iterative time = 501.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 -0.000001 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000006 0.000021
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000005 -0.000007
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000089 -0.000017
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000028 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000035 -0.000006 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000024 -0.000018 0.000011
8 C -0.721191 1.919640 1.019767 -0.000079 0.000003 -0.000094
9 H -1.306309 3.716324 1.835788 0.000007 -0.000016 0.000028
10 C 2.082999 1.845700 0.230603 -0.000007 0.000189 0.000006
11 H 2.533658 3.639522 -0.683730 -0.000039 -0.000023 -0.000052
12 C 2.166329 -0.380036 -1.720716 -0.000106 0.000050 -0.000232
13 H 2.658504 0.311637 -3.601202 -0.000023 0.000023 0.000013
14 C 4.205747 -2.211398 -0.777454 -0.000111 -0.000194 -0.001737
15 C 4.615710 -1.599424 2.031693 -0.000001 -0.000761 0.004919
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 101698.9 date: Fri Sep 28 11:50:01 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09606E-06
Largest S eigenvalue : 8.25398E-06
Time after variat. SCF: 101700.1
Time prior to 1st pass: 101700.2
Total DFT energy = -849.813703027230
One electron energy = -2686.890750464574
Coulomb energy = 1156.603751228793
Exchange-Corr. energy = -87.709412330111
Nuclear repulsion energy = 768.182708538662
Numeric. integr. density = 91.999909636500
Total iterative time = 515.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000004 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000150 -0.000017 0.000024
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000009 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000090 -0.000006
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000021 -0.000000 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000015 -0.000017 -0.000004
8 C -0.721191 1.919640 1.019767 -0.000080 0.000008 -0.000086
9 H -1.306309 3.716324 1.835788 0.000004 -0.000015 0.000032
10 C 2.082999 1.845700 0.230603 0.000088 -0.000115 0.000079
11 H 2.533658 3.639522 -0.683730 0.000009 -0.000020 0.000006
12 C 2.166329 -0.380036 -1.720716 0.000190 -0.000138 0.000149
13 H 2.658504 0.311637 -3.601202 -0.000000 0.000024 0.000028
14 C 4.205747 -2.211398 -0.777454 0.000055 0.000175 0.001733
15 C 4.615710 -1.599424 2.011693 -0.000066 0.000705 -0.004966
16 C 4.076882 1.235698 2.244314 0.000000 0.000000 0.000000
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 102706.0 date: Fri Sep 28 12:06:49 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09814E-06
Largest S eigenvalue : 8.28638E-06
Time after variat. SCF: 102707.2
Time prior to 1st pass: 102707.2
Total DFT energy = -849.813702089047
One electron energy = -2686.605853099431
Coulomb energy = 1156.462506614174
Exchange-Corr. energy = -87.709071496420
Nuclear repulsion energy = 768.038715892630
Numeric. integr. density = 91.999909306538
Total iterative time = 503.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000037 -0.000002 -0.000016
2 C -1.904068 1.277006 -1.537651 0.000093 -0.000004 0.000049
3 H -1.406360 2.602645 -3.028361 -0.000015 0.000012 -0.000015
4 C -0.601066 -1.289882 -1.794302 -0.000087 0.000099 -0.000005
5 H -1.078964 -2.356254 -3.488644 0.000013 -0.000028 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000029 -0.000008 0.000009
7 C -1.427619 -0.394480 2.611379 -0.000009 -0.000011 -0.000010
8 C -0.721191 1.919640 1.019767 -0.000288 0.000013 -0.000299
9 H -1.306309 3.716324 1.835788 0.000012 -0.000008 0.000033
10 C 2.082999 1.845700 0.230603 -0.001169 0.000175 -0.000420
11 H 2.533658 3.639522 -0.683730 0.000001 -0.000028 0.000003
12 C 2.166329 -0.380036 -1.720716 0.000053 -0.000098 -0.000120
13 H 2.658504 0.311637 -3.601202 -0.000018 0.000031 0.000020
14 C 4.205747 -2.211398 -0.777454 -0.000012 0.000018 -0.000014
15 C 4.615710 -1.599424 2.021693 -0.000816 0.000128 0.000082
16 C 4.086882 1.235698 2.244314 0.005183 0.000628 -0.000572
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 103733.3 date: Fri Sep 28 12:23:56 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09519E-06
Largest S eigenvalue : 8.23398E-06
Time after variat. SCF: 103734.5
Time prior to 1st pass: 103734.5
Total DFT energy = -849.813701371394
One electron energy = -2686.916006088077
Coulomb energy = 1156.616560257964
Exchange-Corr. energy = -87.709334629443
Nuclear repulsion energy = 768.195079088162
Numeric. integr. density = 91.999910416360
Total iterative time = 518.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000006 0.000010
2 C -1.904068 1.277006 -1.537651 0.000209 -0.000019 -0.000006
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000002 -0.000006
4 C -0.601066 -1.289882 -1.794302 -0.000076 0.000079 -0.000017
5 H -1.078964 -2.356254 -3.488644 0.000005 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000027 0.000001 0.000015
7 C -1.427619 -0.394480 2.611379 -0.000030 -0.000025 0.000019
8 C -0.721191 1.919640 1.019767 0.000131 -0.000003 0.000121
9 H -1.306309 3.716324 1.835788 -0.000001 -0.000022 0.000026
10 C 2.082999 1.845700 0.230603 0.001271 -0.000111 0.000532
11 H 2.533658 3.639522 -0.683730 -0.000030 -0.000014 -0.000050
12 C 2.166329 -0.380036 -1.720716 0.000029 0.000013 0.000038
13 H 2.658504 0.311637 -3.601202 -0.000007 0.000016 0.000020
14 C 4.205747 -2.211398 -0.777454 -0.000053 -0.000049 -0.000046
15 C 4.615710 -1.599424 2.021693 0.000782 -0.000150 -0.000060
16 C 4.066882 1.235698 2.244314 -0.005220 -0.000508 0.000546
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 104736.7 date: Fri Sep 28 12:40:39 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09580E-06
Largest S eigenvalue : 8.25671E-06
Time after variat. SCF: 104737.9
Time prior to 1st pass: 104737.9
Total DFT energy = -849.813703600678
One electron energy = -2686.647165340045
Coulomb energy = 1156.483456912444
Exchange-Corr. energy = -87.709071530070
Nuclear repulsion energy = 768.059076356994
Numeric. integr. density = 91.999906271973
Total iterative time = 513.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000043 0.000003 -0.000008
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000008 0.000025
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000006 -0.000015
4 C -0.601066 -1.289882 -1.794302 -0.000079 0.000071 -0.000019
5 H -1.078964 -2.356254 -3.488644 0.000002 -0.000031 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000031 -0.000006 0.000007
7 C -1.427619 -0.394480 2.611379 -0.000026 -0.000014 -0.000006
8 C -0.721191 1.919640 1.019767 -0.000088 -0.000002 -0.000092
9 H -1.306309 3.716324 1.835788 0.000003 -0.000018 0.000030
10 C 2.082999 1.845700 0.230603 0.000151 -0.000718 0.000239
11 H 2.533658 3.639522 -0.683730 0.000177 -0.000060 0.000185
12 C 2.166329 -0.380036 -1.720716 -0.000051 -0.000013 -0.000158
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000007 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000039 -0.000194 -0.000197
15 C 4.615710 -1.599424 2.021693 0.000114 -0.001737 -0.000053
16 C 4.076882 1.245698 2.244314 0.000547 0.004764 0.000417
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 105771.8 date: Fri Sep 28 12:57:54 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09751E-06
Largest S eigenvalue : 8.26302E-06
Time after variat. SCF: 105773.0
Time prior to 1st pass: 105773.1
Total DFT energy = -849.813703984902
One electron energy = -2686.874660862913
Coulomb energy = 1156.595553088460
Exchange-Corr. energy = -87.709333071391
Nuclear repulsion energy = 768.174736860943
Numeric. integr. density = 91.999913416267
Total iterative time = 500.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000026 0.000000 0.000001
2 C -1.904068 1.277006 -1.537651 0.000148 -0.000015 0.000018
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000008 -0.000006
4 C -0.601066 -1.289882 -1.794302 -0.000084 0.000108 -0.000003
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000024 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000024 0.000001 0.000018
7 C -1.427619 -0.394480 2.611379 -0.000014 -0.000021 0.000013
8 C -0.721191 1.919640 1.019767 -0.000075 0.000013 -0.000088
9 H -1.306309 3.716324 1.835788 0.000008 -0.000014 0.000030
10 C 2.082999 1.845700 0.230603 -0.000067 0.000793 -0.000151
11 H 2.533658 3.639522 -0.683730 -0.000206 0.000017 -0.000231
12 C 2.166329 -0.380036 -1.720716 0.000133 -0.000073 0.000076
13 H 2.658504 0.311637 -3.601202 -0.000014 0.000041 0.000023
14 C 4.205747 -2.211398 -0.777454 -0.000026 0.000158 0.000133
15 C 4.615710 -1.599424 2.021693 -0.000158 0.001775 0.000077
16 C 4.076882 1.225698 2.244314 -0.000585 -0.004766 -0.000403
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 106783.3 date: Fri Sep 28 13:14:46 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09826E-06
Largest S eigenvalue : 8.30462E-06
Time after variat. SCF: 106784.6
Time prior to 1st pass: 106784.6
Total DFT energy = -849.813698933363
One electron energy = -2686.620840223392
Coulomb energy = 1156.470227606621
Exchange-Corr. energy = -87.708921933927
Nuclear repulsion energy = 768.045835617335
Numeric. integr. density = 91.999911818687
Total iterative time = 506.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000008 0.000008 0.000006
2 C -1.904068 1.277006 -1.537651 0.000152 -0.000025 0.000006
3 H -1.406360 2.602645 -3.028361 -0.000015 0.000008 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000088 0.000080 -0.000036
5 H -1.078964 -2.356254 -3.488644 0.000004 -0.000026 0.000021
6 C -1.345367 -2.595993 0.681056 -0.000033 0.000001 0.000009
7 C -1.427619 -0.394480 2.611379 -0.000024 -0.000016 0.000015
8 C -0.721191 1.919640 1.019767 -0.000075 -0.000046 0.000022
9 H -1.306309 3.716324 1.835788 0.000018 -0.000014 0.000033
10 C 2.082999 1.845700 0.230603 -0.000365 0.000202 -0.001176
11 H 2.533658 3.639522 -0.683730 -0.000118 0.000006 -0.000126
12 C 2.166329 -0.380036 -1.720716 -0.000093 -0.000132 -0.000294
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000007 0.000002
14 C 4.205747 -2.211398 -0.777454 -0.000046 -0.000331 -0.000150
15 C 4.615710 -1.599424 2.021693 0.000014 -0.000055 -0.000707
16 C 4.076882 1.235698 2.254314 -0.000627 0.000462 0.005722
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 107799.8 date: Fri Sep 28 13:31:42 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09500E-06
Largest S eigenvalue : 8.21543E-06
Time after variat. SCF: 107801.0
Time prior to 1st pass: 107801.0
Total DFT energy = -849.813699785569
One electron energy = -2686.900852164333
Coulomb energy = 1156.608749402699
Exchange-Corr. energy = -87.709486354864
Nuclear repulsion energy = 768.187889330929
Numeric. integr. density = 91.999907809762
Total iterative time = 504.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000059 -0.000005 -0.000012
2 C -1.904068 1.277006 -1.537651 0.000150 0.000002 0.000037
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000005 -0.000006
4 C -0.601066 -1.289882 -1.794302 -0.000075 0.000098 0.000013
5 H -1.078964 -2.356254 -3.488644 0.000014 -0.000029 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000023 -0.000007 0.000015
7 C -1.427619 -0.394480 2.611379 -0.000016 -0.000020 -0.000007
8 C -0.721191 1.919640 1.019767 -0.000084 0.000057 -0.000202
9 H -1.306309 3.716324 1.835788 -0.000008 -0.000016 0.000027
10 C 2.082999 1.845700 0.230603 0.000471 -0.000139 0.001284
11 H 2.533658 3.639522 -0.683730 0.000090 -0.000048 0.000080
12 C 2.166329 -0.380036 -1.720716 0.000178 0.000047 0.000215
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000041 0.000037
14 C 4.205747 -2.211398 -0.777454 -0.000019 0.000295 0.000085
15 C 4.615710 -1.599424 2.021693 -0.000044 0.000031 0.000723
16 C 4.076882 1.235698 2.234314 0.000483 -0.000354 -0.005630
17 H -0.021385 -4.084841 1.200354 0.000000 0.000000 0.000000
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 108795.9 date: Fri Sep 28 13:48:18 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09648E-06
Largest S eigenvalue : 8.26270E-06
Time after variat. SCF: 108797.1
Time prior to 1st pass: 108797.2
Total DFT energy = -849.813718799685
One electron energy = -2686.750185890826
Coulomb energy = 1156.534522115561
Exchange-Corr. energy = -87.708182247354
Nuclear repulsion energy = 768.110127222934
Numeric. integr. density = 91.999909293870
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000008 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000143 -0.000027 0.000037
3 H -1.406360 2.602645 -3.028361 -0.000016 -0.000002 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000013 0.000017 0.000002
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000024 0.000014
6 C -1.345367 -2.595993 0.681056 -0.001636 0.001259 -0.000438
7 C -1.427619 -0.394480 2.611379 -0.000022 -0.000033 0.000021
8 C -0.721191 1.919640 1.019767 -0.000082 -0.000001 -0.000089
9 H -1.306309 3.716324 1.835788 0.000005 -0.000020 0.000030
10 C 2.082999 1.845700 0.230603 0.000040 0.000038 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000024 -0.000022
12 C 2.166329 -0.380036 -1.720716 0.000042 -0.000044 -0.000050
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000025 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000039 -0.000021 -0.000029
15 C 4.615710 -1.599424 2.021693 -0.000029 -0.000015 0.000009
16 C 4.076882 1.235698 2.244314 -0.000033 0.000033 0.000011
17 H -0.011385 -4.084841 1.200354 0.001775 -0.001335 0.000534
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 109780.7 date: Fri Sep 28 14:04:43 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09683E-06
Largest S eigenvalue : 8.25711E-06
Time after variat. SCF: 109781.9
Time prior to 1st pass: 109782.0
Total DFT energy = -849.813719172578
One electron energy = -2686.771786445489
Coulomb energy = 1156.544632221273
Exchange-Corr. energy = -87.710228360141
Nuclear repulsion energy = 768.123663411780
Numeric. integr. density = 91.999910723378
Total iterative time = 500.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 -0.000005 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000161 0.000005 0.000006
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000016 -0.000013
4 C -0.601066 -1.289882 -1.794302 -0.000152 0.000162 -0.000024
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000030 0.000024
6 C -1.345367 -2.595993 0.681056 0.001595 -0.001300 0.000474
7 C -1.427619 -0.394480 2.611379 -0.000017 -0.000003 -0.000012
8 C -0.721191 1.919640 1.019767 -0.000078 0.000013 -0.000089
9 H -1.306309 3.716324 1.835788 0.000005 -0.000011 0.000030
10 C 2.082999 1.845700 0.230603 0.000040 0.000035 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000019 -0.000025
12 C 2.166329 -0.380036 -1.720716 0.000040 -0.000043 -0.000033
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000023 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000027 -0.000011 -0.000031
15 C 4.615710 -1.599424 2.021693 -0.000005 -0.000007 0.000011
16 C 4.076882 1.235698 2.244314 -0.000038 0.000032 0.000013
17 H -0.031385 -4.084841 1.200354 -0.001749 0.001389 -0.000456
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 110762.8 date: Fri Sep 28 14:21:05 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09666E-06
Largest S eigenvalue : 8.25985E-06
Time after variat. SCF: 110764.0
Time prior to 1st pass: 110764.0
Total DFT energy = -849.813717688664
One electron energy = -2686.811245164464
Coulomb energy = 1156.562920282767
Exchange-Corr. energy = -87.710440063216
Nuclear repulsion energy = 768.145047256248
Numeric. integr. density = 91.999907061045
Total iterative time = 501.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000006 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000141 -0.000032 0.000048
3 H -1.406360 2.602645 -3.028361 -0.000013 0.000001 -0.000014
4 C -0.601066 -1.289882 -1.794302 -0.000019 -0.000014 0.000019
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000026 0.000027
6 C -1.345367 -2.595993 0.681056 0.001233 -0.001842 0.000500
7 C -1.427619 -0.394480 2.611379 0.000110 -0.000148 0.000063
8 C -0.721191 1.919640 1.019767 -0.000069 -0.000017 -0.000099
9 H -1.306309 3.716324 1.835788 0.000002 -0.000021 0.000035
10 C 2.082999 1.845700 0.230603 0.000042 0.000031 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000020 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000055 -0.000043 -0.000040
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000026 0.000019
14 C 4.205747 -2.211398 -0.777454 -0.000036 -0.000015 -0.000029
15 C 4.615710 -1.599424 2.021693 -0.000022 -0.000017 0.000014
16 C 4.076882 1.235698 2.244314 -0.000035 0.000030 0.000012
17 H -0.021385 -4.074841 1.200354 -0.001359 0.002015 -0.000496
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 111741.3 date: Fri Sep 28 14:37:24 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25995E-06
Time after variat. SCF: 111742.6
Time prior to 1st pass: 111742.6
Total DFT energy = -849.813717874324
One electron energy = -2686.710765442122
Coulomb energy = 1156.516226283178
Exchange-Corr. energy = -87.707971478474
Nuclear repulsion energy = 768.088792763094
Numeric. integr. density = 91.999912668393
Total iterative time = 500.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 -0.000003 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000162 0.000009 -0.000005
3 H -1.406360 2.602645 -3.028361 -0.000023 0.000013 -0.000008
4 C -0.601066 -1.289882 -1.794302 -0.000146 0.000191 -0.000041
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000029 0.000012
6 C -1.345367 -2.595993 0.681056 -0.001249 0.001808 -0.000460
7 C -1.427619 -0.394480 2.611379 -0.000148 0.000110 -0.000055
8 C -0.721191 1.919640 1.019767 -0.000092 0.000029 -0.000079
9 H -1.306309 3.716324 1.835788 0.000009 -0.000010 0.000025
10 C 2.082999 1.845700 0.230603 0.000038 0.000042 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000024 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000026 -0.000043 -0.000043
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000022 0.000021
14 C 4.205747 -2.211398 -0.777454 -0.000029 -0.000017 -0.000031
15 C 4.615710 -1.599424 2.021693 -0.000011 -0.000004 0.000006
16 C 4.076882 1.235698 2.244314 -0.000035 0.000036 0.000013
17 H -0.021385 -4.094841 1.200354 0.001361 -0.001968 0.000571
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 112730.1 date: Fri Sep 28 14:53:53 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09642E-06
Largest S eigenvalue : 8.26636E-06
Time after variat. SCF: 112731.4
Time prior to 1st pass: 112731.4
Total DFT energy = -849.813724033536
One electron energy = -2686.745162302328
Coulomb energy = 1156.532157759807
Exchange-Corr. energy = -87.708800662777
Nuclear repulsion energy = 768.108081171762
Numeric. integr. density = 91.999911025266
Total iterative time = 503.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000032 -0.000001 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000170 0.000013 -0.000038
3 H -1.406360 2.602645 -3.028361 -0.000024 0.000021 -0.000004
4 C -0.601066 -1.289882 -1.794302 -0.000272 0.000291 -0.000068
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000031 0.000015
6 C -1.345367 -2.595993 0.681056 -0.000473 0.000492 -0.000616
7 C -1.427619 -0.394480 2.611379 0.000131 -0.000163 0.000052
8 C -0.721191 1.919640 1.019767 -0.000077 -0.000012 -0.000106
9 H -1.306309 3.716324 1.835788 0.000004 -0.000022 0.000035
10 C 2.082999 1.845700 0.230603 0.000041 0.000038 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000023 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000031 -0.000052 -0.000025
13 H 2.658504 0.311637 -3.601202 -0.000016 0.000020 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000029 -0.000005 -0.000026
15 C 4.615710 -1.599424 2.021693 -0.000019 -0.000015 0.000015
16 C 4.076882 1.235698 2.244314 -0.000034 0.000033 0.000011
17 H -0.021385 -4.084841 1.210354 0.000518 -0.000525 0.000740
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 113702.2 date: Fri Sep 28 15:10:05 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09690E-06
Largest S eigenvalue : 8.25341E-06
Time after variat. SCF: 113703.4
Time prior to 1st pass: 113703.5
Total DFT energy = -849.813724947492
One electron energy = -2686.776693253490
Coulomb energy = 1156.546949734300
Exchange-Corr. energy = -87.709602743234
Nuclear repulsion energy = 768.125621314932
Numeric. integr. density = 91.999908990779
Total iterative time = 565.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 0.000004 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000133 -0.000036 0.000081
3 H -1.406360 2.602645 -3.028361 -0.000011 -0.000008 -0.000017
4 C -0.601066 -1.289882 -1.794302 0.000108 -0.000114 0.000048
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000024 0.000022
6 C -1.345367 -2.595993 0.681056 0.000417 -0.000494 0.000633
7 C -1.427619 -0.394480 2.611379 -0.000171 0.000126 -0.000043
8 C -0.721191 1.919640 1.019767 -0.000083 0.000024 -0.000074
9 H -1.306309 3.716324 1.835788 0.000007 -0.000008 0.000025
10 C 2.082999 1.845700 0.230603 0.000038 0.000035 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000020 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000050 -0.000034 -0.000058
13 H 2.658504 0.311637 -3.601202 -0.000008 0.000027 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000037 -0.000026 -0.000033
15 C 4.615710 -1.599424 2.021693 -0.000013 -0.000007 0.000006
16 C 4.076882 1.235698 2.244314 -0.000037 0.000032 0.000013
17 H -0.021385 -4.084841 1.190354 -0.000474 0.000543 -0.000642
18 H -3.198944 -3.473008 0.489704 0.000000 0.000000 0.000000
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 114752.2 date: Fri Sep 28 15:27:35 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09651E-06
Largest S eigenvalue : 8.25956E-06
Time after variat. SCF: 114753.4
Time prior to 1st pass: 114753.5
Total DFT energy = -849.813712806455
One electron energy = -2686.800159108775
Coulomb energy = 1156.558036982598
Exchange-Corr. energy = -87.710715338010
Nuclear repulsion energy = 768.139124657731
Numeric. integr. density = 91.999909963674
Total iterative time = 522.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000015 -0.000009
2 C -1.904068 1.277006 -1.537651 0.000144 -0.000016 0.000025
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000008 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000162 0.000059 -0.000010
5 H -1.078964 -2.356254 -3.488644 0.000014 -0.000024 0.000026
6 C -1.345367 -2.595993 0.681056 -0.002746 -0.001051 -0.000227
7 C -1.427619 -0.394480 2.611379 0.000012 0.000007 0.000003
8 C -0.721191 1.919640 1.019767 -0.000078 0.000006 -0.000088
9 H -1.306309 3.716324 1.835788 0.000005 -0.000013 0.000029
10 C 2.082999 1.845700 0.230603 0.000040 0.000039 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000020 -0.000025
12 C 2.166329 -0.380036 -1.720716 0.000043 -0.000047 -0.000016
13 H 2.658504 0.311637 -3.601202 -0.000017 0.000022 0.000016
14 C 4.205747 -2.211398 -0.777454 -0.000029 -0.000021 -0.000029
15 C 4.615710 -1.599424 2.021693 -0.000018 -0.000011 0.000010
16 C 4.076882 1.235698 2.244314 -0.000035 0.000031 0.000012
17 H -0.021385 -4.084841 1.200354 -0.000173 -0.000068 0.000026
18 H -3.188944 -3.473008 0.489704 0.002955 0.001099 0.000202
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 115794.0 date: Fri Sep 28 15:44:57 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09679E-06
Largest S eigenvalue : 8.26020E-06
Time after variat. SCF: 115795.3
Time prior to 1st pass: 115795.3
Total DFT energy = -849.813713493078
One electron energy = -2686.721936967387
Coulomb energy = 1156.521176032237
Exchange-Corr. energy = -87.707703988076
Nuclear repulsion energy = 768.094751430148
Numeric. integr. density = 91.999909704482
Total iterative time = 500.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000040 -0.000011 0.000002
2 C -1.904068 1.277006 -1.537651 0.000159 -0.000007 0.000018
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000006 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000002 0.000120 -0.000014
5 H -1.078964 -2.356254 -3.488644 0.000003 -0.000031 0.000012
6 C -1.345367 -2.595993 0.681056 0.002619 0.001000 0.000244
7 C -1.427619 -0.394480 2.611379 -0.000050 -0.000044 0.000006
8 C -0.721191 1.919640 1.019767 -0.000083 0.000006 -0.000092
9 H -1.306309 3.716324 1.835788 0.000006 -0.000018 0.000030
10 C 2.082999 1.845700 0.230603 0.000039 0.000035 0.000040
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000023 -0.000022
12 C 2.166329 -0.380036 -1.720716 0.000040 -0.000038 -0.000068
13 H 2.658504 0.311637 -3.601202 -0.000007 0.000026 0.000023
14 C 4.205747 -2.211398 -0.777454 -0.000036 -0.000012 -0.000031
15 C 4.615710 -1.599424 2.021693 -0.000013 -0.000009 0.000011
16 C 4.076882 1.235698 2.244314 -0.000034 0.000034 0.000013
17 H -0.021385 -4.084841 1.200354 0.000213 0.000087 0.000064
18 H -3.208944 -3.473008 0.489704 -0.002837 -0.001092 -0.000253
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 116799.2 date: Fri Sep 28 16:01:42 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09684E-06
Largest S eigenvalue : 8.25694E-06
Time after variat. SCF: 116800.4
Time prior to 1st pass: 116800.5
Total DFT energy = -849.813722972767
One electron energy = -2686.800295303050
Coulomb energy = 1156.557541680375
Exchange-Corr. energy = -87.709920739947
Nuclear repulsion energy = 768.138951389855
Numeric. integr. density = 91.999910334718
Total iterative time = 520.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000023 0.000003 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000134 -0.000011 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000016 0.000008 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000211 0.000027 -0.000025
5 H -1.078964 -2.356254 -3.488644 0.000014 -0.000019 0.000020
6 C -1.345367 -2.595993 0.681056 -0.001036 -0.000931 -0.000077
7 C -1.427619 -0.394480 2.611379 -0.000205 -0.000126 -0.000025
8 C -0.721191 1.919640 1.019767 -0.000077 -0.000018 -0.000118
9 H -1.306309 3.716324 1.835788 0.000003 -0.000022 0.000035
10 C 2.082999 1.845700 0.230603 0.000045 0.000041 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000019 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000048 -0.000051 -0.000013
13 H 2.658504 0.311637 -3.601202 -0.000019 0.000022 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000032 -0.000017 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000016 -0.000014 0.000014
16 C 4.076882 1.235698 2.244314 -0.000033 0.000030 0.000012
17 H -0.021385 -4.084841 1.200354 0.000230 0.000118 0.000060
18 H -3.198944 -3.463008 0.489704 0.001124 0.000996 0.000093
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 117838.3 date: Fri Sep 28 16:19:01 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09646E-06
Largest S eigenvalue : 8.26281E-06
Time after variat. SCF: 117839.5
Time prior to 1st pass: 117839.5
Total DFT energy = -849.813722577697
One electron energy = -2686.721631145262
Coulomb energy = 1156.521576705141
Exchange-Corr. energy = -87.708483982853
Nuclear repulsion energy = 768.094815845278
Numeric. integr. density = 91.999909355646
Total iterative time = 513.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000048 0.000001 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000169 -0.000012 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000006 -0.000013
4 C -0.601066 -1.289882 -1.794302 0.000046 0.000151 0.000003
5 H -1.078964 -2.356254 -3.488644 0.000003 -0.000036 0.000018
6 C -1.345367 -2.595993 0.681056 0.000969 0.000928 0.000101
7 C -1.427619 -0.394480 2.611379 0.000165 0.000088 0.000033
8 C -0.721191 1.919640 1.019767 -0.000083 0.000031 -0.000061
9 H -1.306309 3.716324 1.835788 0.000008 -0.000009 0.000025
10 C 2.082999 1.845700 0.230603 0.000036 0.000033 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000024 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000034 -0.000034 -0.000071
13 H 2.658504 0.311637 -3.601202 -0.000005 0.000025 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000033 -0.000015 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000016 -0.000007 0.000007
16 C 4.076882 1.235698 2.244314 -0.000037 0.000035 0.000013
17 H -0.021385 -4.084841 1.200354 -0.000188 -0.000099 0.000031
18 H -3.198944 -3.483008 0.489704 -0.001064 -0.001034 -0.000152
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 118896.9 date: Fri Sep 28 16:36:39 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09648E-06
Largest S eigenvalue : 8.26528E-06
Time after variat. SCF: 118898.2
Time prior to 1st pass: 118898.2
Total DFT energy = -849.813725623904
One electron energy = -2686.757431965460
Coulomb energy = 1156.537932725877
Exchange-Corr. energy = -87.709350675385
Nuclear repulsion energy = 768.115124291064
Numeric. integr. density = 91.999909700274
Total iterative time = 510.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000043 0.000006 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000157 -0.000018 0.000031
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000007 -0.000013
4 C -0.601066 -1.289882 -1.794302 0.000207 0.000206 0.000022
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000038 0.000030
6 C -1.345367 -2.595993 0.681056 -0.000271 -0.000092 -0.000459
7 C -1.427619 -0.394480 2.611379 -0.000212 -0.000122 -0.000033
8 C -0.721191 1.919640 1.019767 -0.000080 -0.000005 -0.000113
9 H -1.306309 3.716324 1.835788 0.000004 -0.000018 0.000034
10 C 2.082999 1.845700 0.230603 0.000042 0.000035 0.000039
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000021 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000043 -0.000009 -0.000094
13 H 2.658504 0.311637 -3.601202 0.000006 0.000033 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000037 -0.000016 -0.000032
15 C 4.615710 -1.599424 2.021693 -0.000017 -0.000010 0.000008
16 C 4.076882 1.235698 2.244314 -0.000037 0.000032 0.000012
17 H -0.021385 -4.084841 1.200354 -0.000061 -0.000027 0.000034
18 H -3.198944 -3.473008 0.499704 0.000251 0.000106 0.000518
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 119987.3 date: Fri Sep 28 16:54:50 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09682E-06
Largest S eigenvalue : 8.25458E-06
Time after variat. SCF: 119988.6
Time prior to 1st pass: 119988.6
Total DFT energy = -849.813724810511
One electron energy = -2686.764431041784
Coulomb energy = 1156.541193379861
Exchange-Corr. energy = -87.709052678541
Nuclear repulsion energy = 768.118565529952
Numeric. integr. density = 91.999910034154
Total iterative time = 512.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000027 -0.000002 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000146 -0.000004 0.000013
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000006 -0.000008
4 C -0.601066 -1.289882 -1.794302 -0.000371 -0.000029 -0.000044
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000017 0.000009
6 C -1.345367 -2.595993 0.681056 0.000223 0.000092 0.000486
7 C -1.427619 -0.394480 2.611379 0.000173 0.000084 0.000042
8 C -0.721191 1.919640 1.019767 -0.000081 0.000018 -0.000067
9 H -1.306309 3.716324 1.835788 0.000007 -0.000013 0.000025
10 C 2.082999 1.845700 0.230603 0.000038 0.000039 0.000046
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000022 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000039 -0.000076 0.000011
13 H 2.658504 0.311637 -3.601202 -0.000030 0.000015 0.000021
14 C 4.205747 -2.211398 -0.777454 -0.000028 -0.000016 -0.000027
15 C 4.615710 -1.599424 2.021693 -0.000015 -0.000011 0.000012
16 C 4.076882 1.235698 2.244314 -0.000033 0.000033 0.000012
17 H -0.021385 -4.084841 1.200354 0.000103 0.000048 0.000057
18 H -3.198944 -3.473008 0.479704 -0.000211 -0.000144 -0.000582
19 H -0.149215 -0.659631 4.203430 0.000000 0.000000 0.000000
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 120967.8 date: Fri Sep 28 17:11:10 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09647E-06
Largest S eigenvalue : 8.26293E-06
Time after variat. SCF: 120969.0
Time prior to 1st pass: 120969.0
Total DFT energy = -849.813719182057
One electron energy = -2686.751738228341
Coulomb energy = 1156.535242937143
Exchange-Corr. energy = -87.708221071148
Nuclear repulsion energy = 768.110997180288
Numeric. integr. density = 91.999909234433
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000004 -0.000009
2 C -1.904068 1.277006 -1.537651 0.000143 -0.000024 0.000039
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000007 -0.000002
4 C -0.601066 -1.289882 -1.794302 -0.000084 0.000091 -0.000003
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000027 0.000024
6 C -1.345367 -2.595993 0.681056 -0.000019 -0.000020 0.000040
7 C -1.427619 -0.394480 2.611379 -0.001555 0.000208 -0.001304
8 C -0.721191 1.919640 1.019767 -0.000018 0.000006 -0.000017
9 H -1.306309 3.716324 1.835788 0.000005 -0.000012 0.000026
10 C 2.082999 1.845700 0.230603 0.000041 0.000044 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000024 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000041 -0.000043 -0.000043
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000023 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000030 -0.000015 -0.000031
15 C 4.615710 -1.599424 2.021693 -0.000030 -0.000009 0.000014
16 C 4.076882 1.235698 2.244314 -0.000042 0.000032 0.000017
17 H -0.021385 -4.084841 1.200354 0.000030 0.000007 0.000045
18 H -3.198944 -3.473008 0.489704 0.000028 -0.000020 -0.000034
19 H -0.139215 -0.659631 4.203430 0.001699 -0.000292 0.001391
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 121973.0 date: Fri Sep 28 17:27:56 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09684E-06
Largest S eigenvalue : 8.25688E-06
Time after variat. SCF: 121974.2
Time prior to 1st pass: 121974.2
Total DFT energy = -849.813719620397
One electron energy = -2686.770226018492
Coulomb energy = 1156.543907642792
Exchange-Corr. energy = -87.710188898170
Nuclear repulsion energy = 768.122787653474
Numeric. integr. density = 91.999910802540
Total iterative time = 504.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 -0.000000 0.000003
2 C -1.904068 1.277006 -1.537651 0.000161 0.000001 0.000004
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000007 -0.000020
4 C -0.601066 -1.289882 -1.794302 -0.000080 0.000087 -0.000019
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000028 0.000014
6 C -1.345367 -2.595993 0.681056 -0.000037 0.000013 -0.000017
7 C -1.427619 -0.394480 2.611379 0.001526 -0.000249 0.001346
8 C -0.721191 1.919640 1.019767 -0.000143 0.000006 -0.000162
9 H -1.306309 3.716324 1.835788 0.000006 -0.000020 0.000033
10 C 2.082999 1.845700 0.230603 0.000039 0.000029 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000019 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000040 -0.000043 -0.000040
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000025 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000035 -0.000017 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000004 -0.000011 0.000007
16 C 4.076882 1.235698 2.244314 -0.000030 0.000033 0.000007
17 H -0.021385 -4.084841 1.200354 0.000011 0.000013 0.000046
18 H -3.198944 -3.473008 0.489704 0.000022 -0.000014 -0.000028
19 H -0.159215 -0.659631 4.203430 -0.001663 0.000212 -0.001433
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 122957.5 date: Fri Sep 28 17:44:20 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09689E-06
Largest S eigenvalue : 8.25361E-06
Time after variat. SCF: 122958.8
Time prior to 1st pass: 122958.8
Total DFT energy = -849.813725645576
One electron energy = -2686.769705444555
Coulomb energy = 1156.543787151239
Exchange-Corr. energy = -87.709402422549
Nuclear repulsion energy = 768.121595070289
Numeric. integr. density = 91.999909284331
Total iterative time = 502.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000039 0.000003 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000135 -0.000064 0.000051
3 H -1.406360 2.602645 -3.028361 -0.000013 0.000015 0.000003
4 C -0.601066 -1.289882 -1.794302 -0.000084 0.000069 -0.000029
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000023 0.000010
6 C -1.345367 -2.595993 0.681056 -0.000189 0.000024 -0.000159
7 C -1.427619 -0.394480 2.611379 0.000201 -0.000512 0.000274
8 C -0.721191 1.919640 1.019767 0.000096 -0.000017 0.000114
9 H -1.306309 3.716324 1.835788 0.000007 -0.000019 0.000026
10 C 2.082999 1.845700 0.230603 0.000047 0.000053 0.000032
11 H 2.533658 3.639522 -0.683730 -0.000011 -0.000021 -0.000026
12 C 2.166329 -0.380036 -1.720716 0.000038 -0.000042 -0.000041
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000025 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000034 -0.000017 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000012 -0.000005 0.000005
16 C 4.076882 1.235698 2.244314 -0.000040 0.000037 0.000022
17 H -0.021385 -4.084841 1.200354 0.000021 0.000025 0.000055
18 H -3.198944 -3.473008 0.489704 0.000023 -0.000039 -0.000058
19 H -0.149215 -0.649631 4.203430 -0.000227 0.000505 -0.000299
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 123951.4 date: Fri Sep 28 18:00:54 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09644E-06
Largest S eigenvalue : 8.26617E-06
Time after variat. SCF: 123952.7
Time prior to 1st pass: 123952.7
Total DFT energy = -849.813724793009
One electron energy = -2686.752143566505
Coulomb energy = 1156.535324806800
Exchange-Corr. energy = -87.709000533504
Nuclear repulsion energy = 768.112094500200
Numeric. integr. density = 91.999910700286
Total iterative time = 505.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000032 0.000001 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000168 0.000042 -0.000008
3 H -1.406360 2.602645 -3.028361 -0.000023 -0.000002 -0.000023
4 C -0.601066 -1.289882 -1.794302 -0.000079 0.000109 0.000007
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000031 0.000028
6 C -1.345367 -2.595993 0.681056 0.000133 -0.000030 0.000184
7 C -1.427619 -0.394480 2.611379 -0.000245 0.000481 -0.000276
8 C -0.721191 1.919640 1.019767 -0.000256 0.000027 -0.000292
9 H -1.306309 3.716324 1.835788 0.000003 -0.000011 0.000033
10 C 2.082999 1.845700 0.230603 0.000032 0.000020 0.000053
11 H 2.533658 3.639522 -0.683730 -0.000019 -0.000023 -0.000020
12 C 2.166329 -0.380036 -1.720716 0.000042 -0.000044 -0.000042
13 H 2.658504 0.311637 -3.601202 -0.000014 0.000023 0.000021
14 C 4.205747 -2.211398 -0.777454 -0.000032 -0.000015 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000020 -0.000016 0.000015
16 C 4.076882 1.235698 2.244314 -0.000031 0.000027 0.000002
17 H -0.021385 -4.084841 1.200354 0.000020 -0.000006 0.000037
18 H -3.198944 -3.473008 0.489704 0.000028 0.000005 -0.000004
19 H -0.149215 -0.669631 4.203430 0.000280 -0.000597 0.000298
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 124951.6 date: Fri Sep 28 18:17:34 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09661E-06
Largest S eigenvalue : 8.26091E-06
Time after variat. SCF: 124952.8
Time prior to 1st pass: 124952.8
Total DFT energy = -849.813716707922
One electron energy = -2686.708673937519
Coulomb energy = 1156.515181538684
Exchange-Corr. energy = -87.707887318836
Nuclear repulsion energy = 768.087663009748
Numeric. integr. density = 91.999912776114
Total iterative time = 501.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000000 0.000002
2 C -1.904068 1.277006 -1.537651 0.000164 0.000019 -0.000005
3 H -1.406360 2.602645 -3.028361 -0.000023 0.000002 -0.000018
4 C -0.601066 -1.289882 -1.794302 -0.000092 0.000078 -0.000031
5 H -1.078964 -2.356254 -3.488644 0.000013 -0.000023 0.000014
6 C -1.345367 -2.595993 0.681056 -0.000132 0.000030 -0.000105
7 C -1.427619 -0.394480 2.611379 -0.001283 0.000241 -0.002005
8 C -0.721191 1.919640 1.019767 -0.000162 0.000022 -0.000221
9 H -1.306309 3.716324 1.835788 0.000005 -0.000008 0.000030
10 C 2.082999 1.845700 0.230603 0.000024 0.000036 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000023 -0.000021
12 C 2.166329 -0.380036 -1.720716 0.000039 -0.000043 -0.000047
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000024 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000033 -0.000017 -0.000033
15 C 4.615710 -1.599424 2.021693 -0.000011 -0.000008 0.000005
16 C 4.076882 1.235698 2.244314 -0.000032 0.000033 0.000012
17 H -0.021385 -4.084841 1.200354 0.000024 0.000010 0.000061
18 H -3.198944 -3.473008 0.489704 0.000028 -0.000027 -0.000047
19 H -0.149215 -0.659631 4.213430 0.001412 -0.000337 0.002189
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 125947.1 date: Fri Sep 28 18:34:10 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09669E-06
Largest S eigenvalue : 8.25889E-06
Time after variat. SCF: 125948.4
Time prior to 1st pass: 125948.4
Total DFT energy = -849.813716598851
One electron energy = -2686.813365231723
Coulomb energy = 1156.563978849435
Exchange-Corr. energy = -87.710525944132
Nuclear repulsion energy = 768.146195727569
Numeric. integr. density = 91.999906964593
Total iterative time = 500.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000003 -0.000008
2 C -1.904068 1.277006 -1.537651 0.000140 -0.000042 0.000049
3 H -1.406360 2.602645 -3.028361 -0.000013 0.000012 -0.000003
4 C -0.601066 -1.289882 -1.794302 -0.000073 0.000099 0.000007
5 H -1.078964 -2.356254 -3.488644 0.000005 -0.000031 0.000024
6 C -1.345367 -2.595993 0.681056 0.000078 -0.000036 0.000130
7 C -1.427619 -0.394480 2.611379 0.001288 -0.000286 0.002050
8 C -0.721191 1.919640 1.019767 0.000001 -0.000011 0.000043
9 H -1.306309 3.716324 1.835788 0.000005 -0.000024 0.000030
10 C 2.082999 1.845700 0.230603 0.000056 0.000038 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000020 -0.000026
12 C 2.166329 -0.380036 -1.720716 0.000043 -0.000043 -0.000036
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000024 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000032 -0.000015 -0.000027
15 C 4.615710 -1.599424 2.021693 -0.000021 -0.000014 0.000016
16 C 4.076882 1.235698 2.244314 -0.000040 0.000031 0.000012
17 H -0.021385 -4.084841 1.200354 0.000017 0.000009 0.000030
18 H -3.198944 -3.473008 0.489704 0.000022 -0.000007 -0.000015
19 H -0.149215 -0.659631 4.193430 -0.001409 0.000259 -0.002235
20 H -3.322336 -0.169478 3.386586 0.000000 0.000000 0.000000
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 126931.6 date: Fri Sep 28 18:50:34 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09652E-06
Largest S eigenvalue : 8.25964E-06
Time after variat. SCF: 126932.9
Time prior to 1st pass: 126932.9
Total DFT energy = -849.813712304086
One electron energy = -2686.801677368543
Coulomb energy = 1156.558754858370
Exchange-Corr. energy = -87.710751716295
Nuclear repulsion energy = 768.139961922383
Numeric. integr. density = 91.999910006978
Total iterative time = 504.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000006 -0.000017
2 C -1.904068 1.277006 -1.537651 0.000143 -0.000015 0.000027
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000008 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000080 0.000089 -0.000010
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000028 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000011 -0.000001 -0.000005
7 C -1.427619 -0.394480 2.611379 -0.002838 0.000264 0.000947
8 C -0.721191 1.919640 1.019767 -0.000156 0.000005 -0.000064
9 H -1.306309 3.716324 1.835788 0.000011 -0.000023 0.000027
10 C 2.082999 1.845700 0.230603 0.000043 0.000013 0.000049
11 H 2.533658 3.639522 -0.683730 -0.000019 -0.000018 -0.000022
12 C 2.166329 -0.380036 -1.720716 0.000041 -0.000044 -0.000044
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000025 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000033 -0.000016 -0.000029
15 C 4.615710 -1.599424 2.021693 -0.000019 -0.000010 0.000011
16 C 4.076882 1.235698 2.244314 -0.000032 0.000032 0.000017
17 H -0.021385 -4.084841 1.200354 0.000023 0.000009 0.000048
18 H -3.198944 -3.473008 0.489704 0.000044 -0.000016 -0.000034
19 H -0.149215 -0.659631 4.203430 -0.000167 -0.000023 0.000060
20 H -3.312336 -0.169478 3.386586 0.003060 -0.000249 -0.000994
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 127911.2 date: Fri Sep 28 19:06:54 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09679E-06
Largest S eigenvalue : 8.26012E-06
Time after variat. SCF: 127912.4
Time prior to 1st pass: 127912.5
Total DFT energy = -849.813712952172
One electron energy = -2686.720432015517
Coulomb energy = 1156.520464210320
Exchange-Corr. energy = -87.707668436225
Nuclear repulsion energy = 768.093923289250
Numeric. integr. density = 91.999909689825
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 -0.000002 0.000010
2 C -1.904068 1.277006 -1.537651 0.000160 -0.000008 0.000017
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000006 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000085 0.000088 -0.000013
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000021
6 C -1.345367 -2.595993 0.681056 -0.000044 -0.000006 0.000029
7 C -1.427619 -0.394480 2.611379 0.002721 -0.000290 -0.000897
8 C -0.721191 1.919640 1.019767 -0.000005 0.000008 -0.000116
9 H -1.306309 3.716324 1.835788 -0.000001 -0.000008 0.000032
10 C 2.082999 1.845700 0.230603 0.000038 0.000061 0.000034
11 H 2.533658 3.639522 -0.683730 -0.000009 -0.000025 -0.000025
12 C 2.166329 -0.380036 -1.720716 0.000039 -0.000041 -0.000041
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000023 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000031 -0.000017 -0.000031
15 C 4.615710 -1.599424 2.021693 -0.000013 -0.000011 0.000009
16 C 4.076882 1.235698 2.244314 -0.000038 0.000032 0.000008
17 H -0.021385 -4.084841 1.200354 0.000018 0.000010 0.000043
18 H -3.198944 -3.473008 0.489704 0.000007 -0.000018 -0.000027
19 H -0.149215 -0.659631 4.203430 0.000213 -0.000064 -0.000068
20 H -3.332336 -0.169478 3.386586 -0.002939 0.000299 0.000984
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 128887.8 date: Fri Sep 28 19:23:10 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09679E-06
Largest S eigenvalue : 8.25500E-06
Time after variat. SCF: 128889.0
Time prior to 1st pass: 128889.1
Total DFT energy = -849.813724741734
One electron energy = -2686.760969401844
Coulomb energy = 1156.539647937427
Exchange-Corr. energy = -87.709025203345
Nuclear repulsion energy = 768.116621926027
Numeric. integr. density = 91.999909969875
Total iterative time = 501.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000030 0.000001 -0.000000
2 C -1.904068 1.277006 -1.537651 0.000149 -0.000004 0.000013
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000005 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000061 -0.000022
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000023 0.000015
6 C -1.345367 -2.595993 0.681056 0.000194 -0.000049 -0.000087
7 C -1.427619 -0.394480 2.611379 0.000271 -0.000496 -0.000094
8 C -0.721191 1.919640 1.019767 -0.000358 0.000039 0.000006
9 H -1.306309 3.716324 1.835788 0.000006 -0.000006 0.000020
10 C 2.082999 1.845700 0.230603 0.000038 -0.000008 0.000081
11 H 2.533658 3.639522 -0.683730 -0.000032 -0.000023 -0.000015
12 C 2.166329 -0.380036 -1.720716 0.000039 -0.000047 -0.000043
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000024 0.000021
14 C 4.205747 -2.211398 -0.777454 -0.000031 -0.000016 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000016 -0.000012 0.000011
16 C 4.076882 1.235698 2.244314 -0.000031 0.000030 0.000013
17 H -0.021385 -4.084841 1.200354 0.000027 -0.000011 0.000020
18 H -3.198944 -3.473008 0.489704 0.000028 -0.000001 -0.000026
19 H -0.149215 -0.659631 4.203430 0.000070 -0.000053 -0.000021
20 H -3.322336 -0.159478 3.386586 -0.000258 0.000594 0.000140
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 129878.6 date: Fri Sep 28 19:39:41 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09651E-06
Largest S eigenvalue : 8.26487E-06
Time after variat. SCF: 129879.8
Time prior to 1st pass: 129879.9
Total DFT energy = -849.813725561020
One electron energy = -2686.760888786117
Coulomb energy = 1156.539475065547
Exchange-Corr. energy = -87.709378192146
Nuclear repulsion energy = 768.117066351697
Numeric. integr. density = 91.999909766450
Total iterative time = 499.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 0.000003 -0.000007
2 C -1.904068 1.277006 -1.537651 0.000155 -0.000019 0.000030
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000009 -0.000011
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000117 -0.000000
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000032 0.000023
6 C -1.345367 -2.595993 0.681056 -0.000251 0.000043 0.000115
7 C -1.427619 -0.394480 2.611379 -0.000302 0.000456 0.000097
8 C -0.721191 1.919640 1.019767 0.000198 -0.000027 -0.000184
9 H -1.306309 3.716324 1.835788 0.000005 -0.000025 0.000041
10 C 2.082999 1.845700 0.230603 0.000042 0.000082 0.000003
11 H 2.533658 3.639522 -0.683730 0.000003 -0.000019 -0.000032
12 C 2.166329 -0.380036 -1.720716 0.000043 -0.000039 -0.000040
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000023 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000034 -0.000016 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000017 -0.000009 0.000010
16 C 4.076882 1.235698 2.244314 -0.000040 0.000035 0.000011
17 H -0.021385 -4.084841 1.200354 0.000014 0.000030 0.000071
18 H -3.198944 -3.473008 0.489704 0.000022 -0.000033 -0.000035
19 H -0.149215 -0.659631 4.203430 -0.000023 -0.000035 0.000012
20 H -3.322336 -0.179478 3.386586 0.000296 -0.000531 -0.000109
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 130879.8 date: Fri Sep 28 19:56:22 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09644E-06
Largest S eigenvalue : 8.26347E-06
Time after variat. SCF: 130881.1
Time prior to 1st pass: 130881.1
Total DFT energy = -849.813723211681
One electron energy = -2686.723059669613
Coulomb energy = 1156.522292729499
Exchange-Corr. energy = -87.708569511960
Nuclear repulsion energy = 768.095613240393
Numeric. integr. density = 91.999909343142
Total iterative time = 500.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000049 0.000001 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000169 -0.000012 0.000024
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000009 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000061 -0.000031
5 H -1.078964 -2.356254 -3.488644 0.000011 -0.000023 0.000012
6 C -1.345367 -2.595993 0.681056 0.000135 -0.000030 -0.000069
7 C -1.427619 -0.394480 2.611379 0.000875 -0.000112 -0.000827
8 C -0.721191 1.919640 1.019767 0.000085 -0.000015 -0.000157
9 H -1.306309 3.716324 1.835788 -0.000000 -0.000015 0.000039
10 C 2.082999 1.845700 0.230603 0.000033 0.000069 0.000025
11 H 2.533658 3.639522 -0.683730 -0.000006 -0.000023 -0.000026
12 C 2.166329 -0.380036 -1.720716 0.000037 -0.000043 -0.000038
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000023 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000034 -0.000017 -0.000032
15 C 4.615710 -1.599424 2.021693 -0.000017 -0.000007 0.000007
16 C 4.076882 1.235698 2.244314 -0.000037 0.000033 0.000011
17 H -0.021385 -4.084841 1.200354 0.000025 -0.000001 0.000030
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000016 -0.000016
19 H -0.149215 -0.659631 4.203430 -0.000206 -0.000022 0.000100
20 H -3.322336 -0.169478 3.396586 -0.000959 0.000152 0.000915
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 131852.6 date: Fri Sep 28 20:12:35 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09687E-06
Largest S eigenvalue : 8.25627E-06
Time after variat. SCF: 131853.8
Time prior to 1st pass: 131853.9
Total DFT energy = -849.813723529821
One electron energy = -2686.798858928340
Coulomb energy = 1156.556823380396
Exchange-Corr. energy = -87.709834396848
Nuclear repulsion energy = 768.138146414971
Numeric. integr. density = 91.999910344578
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000022 0.000003 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000134 -0.000011 0.000019
3 H -1.406360 2.602645 -3.028361 -0.000016 0.000005 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000117 0.000008
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000031 0.000026
6 C -1.345367 -2.595993 0.681056 -0.000192 0.000025 0.000096
7 C -1.427619 -0.394480 2.611379 -0.000920 0.000075 0.000831
8 C -0.721191 1.919640 1.019767 -0.000246 0.000027 -0.000022
9 H -1.306309 3.716324 1.835788 0.000011 -0.000016 0.000021
10 C 2.082999 1.845700 0.230603 0.000048 0.000004 0.000059
11 H 2.533658 3.639522 -0.683730 -0.000023 -0.000020 -0.000021
12 C 2.166329 -0.380036 -1.720716 0.000045 -0.000044 -0.000046
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000024 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000030 -0.000015 -0.000028
15 C 4.615710 -1.599424 2.021693 -0.000016 -0.000014 0.000014
16 C 4.076882 1.235698 2.244314 -0.000034 0.000032 0.000013
17 H -0.021385 -4.084841 1.200354 0.000016 0.000020 0.000062
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000018 -0.000045
19 H -0.149215 -0.659631 4.203430 0.000254 -0.000065 -0.000107
20 H -3.322336 -0.169478 3.376586 0.001012 -0.000093 -0.000882
21 H 5.952756 -1.860172 -1.821496 0.000000 0.000000 0.000000
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 132834.7 date: Fri Sep 28 20:28:57 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09672E-06
Largest S eigenvalue : 8.25275E-06
Time after variat. SCF: 132836.0
Time prior to 1st pass: 132836.0
Total DFT energy = -849.813714947208
One electron energy = -2686.711700063675
Coulomb energy = 1156.514989248372
Exchange-Corr. energy = -87.707743296687
Nuclear repulsion energy = 768.090739164782
Numeric. integr. density = 91.999908760747
Total iterative time = 500.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 0.000005 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000019 0.000019
3 H -1.406360 2.602645 -3.028361 -0.000020 0.000005 -0.000008
4 C -0.601066 -1.289882 -1.794302 -0.000098 0.000130 -0.000018
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000027 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000030 0.000002 0.000008
7 C -1.427619 -0.394480 2.611379 -0.000022 -0.000017 0.000005
8 C -0.721191 1.919640 1.019767 -0.000084 0.000011 -0.000091
9 H -1.306309 3.716324 1.835788 0.000006 -0.000019 0.000029
10 C 2.082999 1.845700 0.230603 0.000033 0.000041 0.000039
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000020 -0.000022
12 C 2.166329 -0.380036 -1.720716 -0.000165 -0.000088 0.000050
13 H 2.658504 0.311637 -3.601202 0.000001 0.000020 0.000013
14 C 4.205747 -2.211398 -0.777454 -0.002337 -0.000418 0.001072
15 C 4.615710 -1.599424 2.021693 0.000037 0.000001 -0.000025
16 C 4.076882 1.235698 2.244314 -0.000037 0.000035 0.000016
17 H -0.021385 -4.084841 1.200354 0.000025 0.000007 0.000045
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000017 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000044 -0.000002
20 H -3.322336 -0.169478 3.386586 0.000025 0.000031 0.000014
21 H 5.962756 -1.860172 -1.821496 0.002530 0.000399 -0.001160
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 21 xyz: 1(-) wall time: 133787.2 date: Fri Sep 28 20:44:50 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09658E-06
Largest S eigenvalue : 8.26700E-06
Time after variat. SCF: 133788.4
Time prior to 1st pass: 133788.4
Total DFT energy = -849.813714952575
One electron energy = -2686.810393272643
Coulomb energy = 1156.564215366629
Exchange-Corr. energy = -87.710673970886
Nuclear repulsion energy = 768.143136924326
Numeric. integr. density = 91.999910826603
Total iterative time = 500.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000030 -0.000002 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000004 0.000024
3 H -1.406360 2.602645 -3.028361 -0.000016 0.000008 -0.000013
4 C -0.601066 -1.289882 -1.794302 -0.000067 0.000049 -0.000005
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000029 -0.000009 0.000017
7 C -1.427619 -0.394480 2.611379 -0.000018 -0.000020 0.000005
8 C -0.721191 1.919640 1.019767 -0.000077 0.000002 -0.000088
9 H -1.306309 3.716324 1.835788 0.000004 -0.000012 0.000031
10 C 2.082999 1.845700 0.230603 0.000048 0.000031 0.000045
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000024 -0.000025
12 C 2.166329 -0.380036 -1.720716 0.000249 0.000002 -0.000134
13 H 2.658504 0.311637 -3.601202 -0.000025 0.000028 0.000026
14 C 4.205747 -2.211398 -0.777454 0.002327 0.000401 -0.001176
15 C 4.615710 -1.599424 2.021693 -0.000071 -0.000023 0.000046
16 C 4.076882 1.235698 2.244314 -0.000033 0.000030 0.000008
17 H -0.021385 -4.084841 1.200354 0.000016 0.000012 0.000046
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000018 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000043 -0.000006
20 H -3.322336 -0.169478 3.386586 0.000021 0.000031 0.000015
21 H 5.942756 -1.860172 -1.821496 -0.002572 -0.000432 0.001218
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 21 xyz: 2(+) wall time: 134764.4 date: Fri Sep 28 21:01:07 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09699E-06
Largest S eigenvalue : 8.26244E-06
Time after variat. SCF: 134765.6
Time prior to 1st pass: 134765.7
Total DFT energy = -849.813725160499
One electron energy = -2686.766771073820
Coulomb energy = 1156.542301962666
Exchange-Corr. energy = -87.708947227173
Nuclear repulsion energy = 768.119691177827
Numeric. integr. density = 91.999909772332
Total iterative time = 513.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000030 -0.000001 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000005 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000006 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000070 0.000064 -0.000006
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000029 -0.000007 0.000017
7 C -1.427619 -0.394480 2.611379 -0.000022 -0.000017 0.000005
8 C -0.721191 1.919640 1.019767 -0.000080 0.000007 -0.000090
9 H -1.306309 3.716324 1.835788 0.000006 -0.000017 0.000029
10 C 2.082999 1.845700 0.230603 0.000040 0.000032 0.000046
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000025 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000231 -0.000013 -0.000124
13 H 2.658504 0.311637 -3.601202 -0.000010 0.000039 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000450 -0.000591 0.000186
15 C 4.615710 -1.599424 2.021693 0.000043 0.000001 -0.000013
16 C 4.076882 1.235698 2.244314 -0.000036 0.000036 0.000014
17 H -0.021385 -4.084841 1.200354 0.000021 0.000012 0.000042
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000016 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000044 -0.000005
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000014
21 H 5.952756 -1.850172 -1.821496 0.000424 0.000583 -0.000263
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 21 xyz: 2(-) wall time: 135776.2 date: Fri Sep 28 21:17:59 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09631E-06
Largest S eigenvalue : 8.25748E-06
Time after variat. SCF: 135777.6
Time prior to 1st pass: 135777.6
Total DFT energy = -849.813724866839
One electron energy = -2686.755070301306
Coulomb energy = 1156.536796187474
Exchange-Corr. energy = -87.709455070065
Nuclear repulsion energy = 768.114004317057
Numeric. integr. density = 91.999909840844
Total iterative time = 521.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 0.000004 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000018 0.000019
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000007 -0.000011
4 C -0.601066 -1.289882 -1.794302 -0.000094 0.000115 -0.000017
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000027 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000027 -0.000000 0.000008
7 C -1.427619 -0.394480 2.611379 -0.000019 -0.000020 0.000005
8 C -0.721191 1.919640 1.019767 -0.000080 0.000005 -0.000090
9 H -1.306309 3.716324 1.835788 0.000005 -0.000015 0.000031
10 C 2.082999 1.845700 0.230603 0.000040 0.000041 0.000038
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000018 -0.000023
12 C 2.166329 -0.380036 -1.720716 -0.000149 -0.000073 0.000042
13 H 2.658504 0.311637 -3.601202 -0.000014 0.000009 0.000022
14 C 4.205747 -2.211398 -0.777454 0.000377 0.000553 -0.000242
15 C 4.615710 -1.599424 2.021693 -0.000075 -0.000022 0.000033
16 C 4.076882 1.235698 2.244314 -0.000034 0.000029 0.000010
17 H -0.021385 -4.084841 1.200354 0.000020 0.000007 0.000049
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000018 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000044 -0.000003
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000014
21 H 5.952756 -1.870172 -1.821496 -0.000410 -0.000597 0.000277
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 21 xyz: 3(+) wall time: 136767.1 date: Fri Sep 28 21:34:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09650E-06
Largest S eigenvalue : 8.25057E-06
Time after variat. SCF: 136768.3
Time prior to 1st pass: 136768.3
Total DFT energy = -849.813721480789
One electron energy = -2686.788513438264
Coulomb energy = 1156.552747032963
Exchange-Corr. energy = -87.710054605028
Nuclear repulsion energy = 768.132099529540
Numeric. integr. density = 91.999909888957
Total iterative time = 503.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000041 0.000004 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000150 -0.000017 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000016 0.000008 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000098 0.000109 -0.000005
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000027 -0.000003 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000020 0.000000
8 C -0.721191 1.919640 1.019767 -0.000079 0.000004 -0.000089
9 H -1.306309 3.716324 1.835788 0.000005 -0.000014 0.000031
10 C 2.082999 1.845700 0.230603 0.000039 0.000034 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000022 -0.000022
12 C 2.166329 -0.380036 -1.720716 -0.000076 -0.000055 -0.000003
13 H 2.658504 0.311637 -3.601202 -0.000021 0.000017 0.000034
14 C 4.205747 -2.211398 -0.777454 0.001108 0.000201 -0.001130
15 C 4.615710 -1.599424 2.021693 0.000249 0.000071 -0.000195
16 C 4.076882 1.235698 2.244314 -0.000034 0.000039 0.000015
17 H -0.021385 -4.084841 1.200354 0.000019 0.000009 0.000043
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000018 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000042 -0.000003
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000016
21 H 5.952756 -1.860172 -1.811496 -0.001194 -0.000280 0.001272
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 21 xyz: 3(-) wall time: 137763.3 date: Fri Sep 28 21:51:06 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09681E-06
Largest S eigenvalue : 8.26915E-06
Time after variat. SCF: 137764.6
Time prior to 1st pass: 137764.6
Total DFT energy = -849.813721596485
One electron energy = -2686.733399528799
Coulomb energy = 1156.526368028675
Exchange-Corr. energy = -87.708352125573
Nuclear repulsion energy = 768.101662029213
Numeric. integr. density = 91.999909722123
Total iterative time = 500.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000028 -0.000001 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000153 -0.000005 0.000021
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000005 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000066 0.000070 -0.000018
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000027 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000003 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000017 0.000009
8 C -0.721191 1.919640 1.019767 -0.000081 0.000008 -0.000091
9 H -1.306309 3.716324 1.835788 0.000006 -0.000017 0.000029
10 C 2.082999 1.845700 0.230603 0.000041 0.000039 0.000042
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000021 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000156 -0.000032 -0.000079
13 H 2.658504 0.311637 -3.601202 -0.000003 0.000030 0.000006
14 C 4.205747 -2.211398 -0.777454 -0.001153 -0.000227 0.001069
15 C 4.615710 -1.599424 2.021693 -0.000278 -0.000092 0.000213
16 C 4.076882 1.235698 2.244314 -0.000037 0.000025 0.000009
17 H -0.021385 -4.084841 1.200354 0.000022 0.000009 0.000047
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000016 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000045 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000014
21 H 5.952756 -1.860172 -1.831496 0.001184 0.000257 -0.001253
22 H 3.716768 -4.190165 -1.099190 0.000000 0.000000 0.000000
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 22 xyz: 1(+) wall time: 138739.1 date: Fri Sep 28 22:07:22 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09730E-06
Largest S eigenvalue : 8.25257E-06
Time after variat. SCF: 138740.3
Time prior to 1st pass: 138740.4
Total DFT energy = -849.813724554417
One electron energy = -2686.750628960724
Coulomb energy = 1156.534424446425
Exchange-Corr. energy = -87.709546231956
Nuclear repulsion energy = 768.112026191837
Numeric. integr. density = 91.999910821536
Total iterative time = 500.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000000 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000010 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000006 -0.000011
4 C -0.601066 -1.289882 -1.794302 -0.000077 0.000085 -0.000006
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000028 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000033 0.000002 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000019 -0.000017 0.000004
8 C -0.721191 1.919640 1.019767 -0.000080 0.000011 -0.000086
9 H -1.306309 3.716324 1.835788 0.000001 -0.000016 0.000031
10 C 2.082999 1.845700 0.230603 0.000019 0.000066 0.000032
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000015 -0.000018
12 C 2.166329 -0.380036 -1.720716 0.000107 0.000172 0.000011
13 H 2.658504 0.311637 -3.601202 -0.000017 0.000030 0.000015
14 C 4.205747 -2.211398 -0.777454 -0.000652 -0.000662 -0.000137
15 C 4.615710 -1.599424 2.021693 -0.000035 -0.000051 0.000008
16 C 4.076882 1.235698 2.244314 -0.000042 0.000044 -0.000001
17 H -0.021385 -4.084841 1.200354 0.000015 0.000008 0.000052
18 H -3.198944 -3.473008 0.489704 0.000027 -0.000019 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000044 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000030 0.000014
21 H 5.952756 -1.860172 -1.821496 -0.000069 -0.000279 -0.000033
22 H 3.726768 -4.190165 -1.099190 0.000681 0.000682 0.000101
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 22 xyz: 1(-) wall time: 139705.7 date: Fri Sep 28 22:23:28 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09601E-06
Largest S eigenvalue : 8.26725E-06
Time after variat. SCF: 139706.9
Time prior to 1st pass: 139706.9
Total DFT energy = -849.813724647314
One electron energy = -2686.771244596788
Coulomb energy = 1156.544684297490
Exchange-Corr. energy = -87.708856525379
Nuclear repulsion energy = 768.121692177363
Numeric. integr. density = 91.999908860833
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000003 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000013 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000007 -0.000011
4 C -0.601066 -1.289882 -1.794302 -0.000092 0.000096 -0.000017
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000021
6 C -1.345367 -2.595993 0.681056 -0.000023 -0.000008 0.000012
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000019 0.000004
8 C -0.721191 1.919640 1.019767 -0.000080 0.000001 -0.000093
9 H -1.306309 3.716324 1.835788 0.000009 -0.000015 0.000029
10 C 2.082999 1.845700 0.230603 0.000062 0.000008 0.000052
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000028 -0.000028
12 C 2.166329 -0.380036 -1.720716 -0.000024 -0.000259 -0.000093
13 H 2.658504 0.311637 -3.601202 -0.000008 0.000018 0.000024
14 C 4.205747 -2.211398 -0.777454 0.000594 0.000634 0.000077
15 C 4.615710 -1.599424 2.021693 0.000002 0.000029 0.000012
16 C 4.076882 1.235698 2.244314 -0.000028 0.000021 0.000025
17 H -0.021385 -4.084841 1.200354 0.000026 0.000011 0.000039
18 H -3.198944 -3.473008 0.489704 0.000022 -0.000016 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000043 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000032 0.000014
21 H 5.952756 -1.860172 -1.821496 0.000077 0.000259 0.000051
22 H 3.706768 -4.190165 -1.099190 -0.000663 -0.000681 -0.000107
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 22 xyz: 2(+) wall time: 140689.7 date: Fri Sep 28 22:39:52 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09669E-06
Largest S eigenvalue : 8.25981E-06
Time after variat. SCF: 140690.9
Time prior to 1st pass: 140690.9
Total DFT energy = -849.813711713977
One electron energy = -2686.813165805319
Coulomb energy = 1156.565198397293
Exchange-Corr. energy = -87.710888501803
Nuclear repulsion energy = 768.145144195852
Numeric. integr. density = 91.999910727364
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000004 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000146 -0.000015 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000012 -0.000015
4 C -0.601066 -1.289882 -1.794302 -0.000098 0.000094 -0.000006
5 H -1.078964 -2.356254 -3.488644 0.000016 -0.000026 0.000022
6 C -1.345367 -2.595993 0.681056 -0.000023 -0.000003 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000020 0.000005
8 C -0.721191 1.919640 1.019767 -0.000081 -0.000004 -0.000088
9 H -1.306309 3.716324 1.835788 0.000007 -0.000010 0.000032
10 C 2.082999 1.845700 0.230603 0.000051 0.000019 0.000050
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000024 -0.000028
12 C 2.166329 -0.380036 -1.720716 0.000007 -0.000207 -0.000068
13 H 2.658504 0.311637 -3.601202 -0.000004 0.000013 0.000024
14 C 4.205747 -2.211398 -0.777454 -0.000677 -0.002948 -0.000417
15 C 4.615710 -1.599424 2.021693 -0.000026 -0.000040 0.000013
16 C 4.076882 1.235698 2.244314 -0.000026 0.000032 0.000004
17 H -0.021385 -4.084841 1.200354 0.000019 0.000019 0.000037
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000015 -0.000032
19 H -0.149215 -0.659631 4.203430 0.000022 -0.000043 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000022 0.000033 0.000015
21 H 5.952756 -1.860172 -1.821496 -0.000019 -0.000065 0.000007
22 H 3.716768 -4.180165 -1.099190 0.000704 0.003192 0.000415
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 22 xyz: 2(-) wall time: 141657.8 date: Fri Sep 28 22:56:00 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09661E-06
Largest S eigenvalue : 8.25999E-06
Time after variat. SCF: 141659.1
Time prior to 1st pass: 141659.1
Total DFT energy = -849.813712131656
One electron energy = -2686.708971507105
Coulomb energy = 1156.514019909396
Exchange-Corr. energy = -87.707532930123
Nuclear repulsion energy = 768.088772396176
Numeric. integr. density = 91.999908903304
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 -0.000000 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000157 -0.000007 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000002 -0.000006
4 C -0.601066 -1.289882 -1.794302 -0.000068 0.000084 -0.000017
5 H -1.078964 -2.356254 -3.488644 0.000002 -0.000029 0.000016
6 C -1.345367 -2.595993 0.681056 -0.000033 -0.000003 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000017 0.000004
8 C -0.721191 1.919640 1.019767 -0.000080 0.000016 -0.000091
9 H -1.306309 3.716324 1.835788 0.000004 -0.000021 0.000028
10 C 2.082999 1.845700 0.230603 0.000031 0.000051 0.000033
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000019 -0.000019
12 C 2.166329 -0.380036 -1.720716 0.000075 0.000119 -0.000014
13 H 2.658504 0.311637 -3.601202 -0.000020 0.000035 0.000015
14 C 4.205747 -2.211398 -0.777454 0.000584 0.002828 0.000339
15 C 4.615710 -1.599424 2.021693 -0.000005 0.000020 0.000008
16 C 4.076882 1.235698 2.244314 -0.000044 0.000035 0.000021
17 H -0.021385 -4.084841 1.200354 0.000022 0.000001 0.000053
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000019 -0.000029
19 H -0.149215 -0.659631 4.203430 0.000025 -0.000044 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000024 0.000029 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000028 0.000047 0.000011
22 H 3.716768 -4.200165 -1.099190 -0.000659 -0.003096 -0.000405
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 22 xyz: 3(+) wall time: 142635.3 date: Fri Sep 28 23:12:18 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09671E-06
Largest S eigenvalue : 8.25095E-06
Time after variat. SCF: 142636.5
Time prior to 1st pass: 142636.5
Total DFT energy = -849.813725251720
One electron energy = -2686.774467825252
Coulomb energy = 1156.546109867696
Exchange-Corr. energy = -87.709507637805
Nuclear repulsion energy = 768.124140343641
Numeric. integr. density = 91.999908711371
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000002 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000155 -0.000011 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000007 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000075 0.000085 0.000001
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000028 0.000017
6 C -1.345367 -2.595993 0.681056 -0.000026 -0.000012 0.000015
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000018 0.000001
8 C -0.721191 1.919640 1.019767 -0.000079 0.000007 -0.000086
9 H -1.306309 3.716324 1.835788 0.000004 -0.000015 0.000031
10 C 2.082999 1.845700 0.230603 0.000027 0.000040 0.000023
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000021 -0.000021
12 C 2.166329 -0.380036 -1.720716 0.000071 0.000061 -0.000032
13 H 2.658504 0.311637 -3.601202 -0.000017 0.000029 0.000016
14 C 4.205747 -2.211398 -0.777454 -0.000129 -0.000366 -0.000536
15 C 4.615710 -1.599424 2.021693 -0.000081 -0.000311 -0.000023
16 C 4.076882 1.235698 2.244314 -0.000039 0.000022 -0.000045
17 H -0.021385 -4.084841 1.200354 0.000024 0.000012 0.000042
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000016 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000044 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000015
21 H 5.952756 -1.860172 -1.821496 0.000041 0.000152 0.000033
22 H 3.716768 -4.190165 -1.089190 0.000112 0.000411 0.000553
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 22 xyz: 3(-) wall time: 143610.9 date: Fri Sep 28 23:28:33 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09658E-06
Largest S eigenvalue : 8.26880E-06
Time after variat. SCF: 143612.2
Time prior to 1st pass: 143612.2
Total DFT energy = -849.813725082691
One electron energy = -2686.747365800201
Coulomb energy = 1156.532977590507
Exchange-Corr. energy = -87.708894714515
Nuclear repulsion energy = 768.109557841518
Numeric. integr. density = 91.999910984560
Total iterative time = 500.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000002 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000149 -0.000011 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000006 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000089 0.000093 -0.000023
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000029 0.000005 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000017 0.000008
8 C -0.721191 1.919640 1.019767 -0.000082 0.000005 -0.000093
9 H -1.306309 3.716324 1.835788 0.000007 -0.000017 0.000029
10 C 2.082999 1.845700 0.230603 0.000054 0.000033 0.000062
11 H 2.533658 3.639522 -0.683730 -0.000016 -0.000022 -0.000026
12 C 2.166329 -0.380036 -1.720716 0.000011 -0.000147 -0.000051
13 H 2.658504 0.311637 -3.601202 -0.000008 0.000019 0.000023
14 C 4.205747 -2.211398 -0.777454 0.000066 0.000343 0.000482
15 C 4.615710 -1.599424 2.021693 0.000050 0.000290 0.000042
16 C 4.076882 1.235698 2.244314 -0.000031 0.000043 0.000070
17 H -0.021385 -4.084841 1.200354 0.000017 0.000006 0.000049
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000019 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000044 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000014
21 H 5.952756 -1.860172 -1.821496 -0.000032 -0.000171 -0.000017
22 H 3.716768 -4.190165 -1.109190 -0.000095 -0.000411 -0.000561
23 H 6.516763 -2.085220 2.656951 0.000000 0.000000 0.000000
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 23 xyz: 1(+) wall time: 144634.3 date: Fri Sep 28 23:45:37 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09668E-06
Largest S eigenvalue : 8.26091E-06
Time after variat. SCF: 144635.5
Time prior to 1st pass: 144635.6
Total DFT energy = -849.813712709564
One electron energy = -2686.712030691289
Coulomb energy = 1156.515103359022
Exchange-Corr. energy = -87.707643212481
Nuclear repulsion energy = 768.090857835185
Numeric. integr. density = 91.999909867912
Total iterative time = 500.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000002 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000155 -0.000010 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000005 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000089 -0.000014
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000026 0.000021
6 C -1.345367 -2.595993 0.681056 -0.000030 -0.000004 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000022 -0.000019 0.000005
8 C -0.721191 1.919640 1.019767 -0.000080 0.000009 -0.000090
9 H -1.306309 3.716324 1.835788 0.000005 -0.000017 0.000029
10 C 2.082999 1.845700 0.230603 0.000051 0.000042 0.000044
11 H 2.533658 3.639522 -0.683730 -0.000017 -0.000023 -0.000022
12 C 2.166329 -0.380036 -1.720716 0.000052 -0.000044 -0.000044
13 H 2.658504 0.311637 -3.601202 -0.000015 0.000022 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000051 -0.000014 -0.000022
15 C 4.615710 -1.599424 2.021693 -0.002749 0.000536 -0.000710
16 C 4.076882 1.235698 2.244314 -0.000067 0.000026 0.000006
17 H -0.021385 -4.084841 1.200354 0.000022 0.000011 0.000047
18 H -3.198944 -3.473008 0.489704 0.000023 -0.000017 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000025 -0.000045 -0.000005
20 H -3.322336 -0.169478 3.386586 0.000020 0.000032 0.000014
21 H 5.952756 -1.860172 -1.821496 0.000020 -0.000010 0.000007
22 H 3.716768 -4.190165 -1.099190 0.000008 0.000002 -0.000009
23 H 6.526763 -2.085220 2.656951 0.002945 -0.000581 0.000767
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 23 xyz: 1(-) wall time: 145639.5 date: Sat Sep 29 00:02:22 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09663E-06
Largest S eigenvalue : 8.25886E-06
Time after variat. SCF: 145641.2
Time prior to 1st pass: 145641.3
Total DFT energy = -849.813712767154
One electron energy = -2686.810098708764
Coulomb energy = 1156.564122823627
Exchange-Corr. energy = -87.710777128773
Nuclear repulsion energy = 768.143040246756
Numeric. integr. density = 91.999909772711
Total iterative time = 500.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000002 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000149 -0.000013 0.000024
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000009 -0.000013
4 C -0.601066 -1.289882 -1.794302 -0.000084 0.000089 -0.000009
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000028 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000025 -0.000003 0.000012
7 C -1.427619 -0.394480 2.611379 -0.000017 -0.000017 0.000004
8 C -0.721191 1.919640 1.019767 -0.000081 0.000004 -0.000089
9 H -1.306309 3.716324 1.835788 0.000005 -0.000015 0.000031
10 C 2.082999 1.845700 0.230603 0.000031 0.000031 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000011 -0.000020 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000031 -0.000043 -0.000039
13 H 2.658504 0.311637 -3.601202 -0.000010 0.000025 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000015 -0.000016 -0.000038
15 C 4.615710 -1.599424 2.021693 0.002794 -0.000583 0.000763
16 C 4.076882 1.235698 2.244314 -0.000005 0.000038 0.000017
17 H -0.021385 -4.084841 1.200354 0.000019 0.000009 0.000044
18 H -3.198944 -3.473008 0.489704 0.000027 -0.000018 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000022 -0.000042 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000026 0.000030 0.000015
21 H 5.952756 -1.860172 -1.821496 -0.000011 -0.000010 0.000011
22 H 3.716768 -4.190165 -1.099190 0.000012 0.000003 0.000002
23 H 6.506763 -2.085220 2.656951 -0.003015 0.000632 -0.000828
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 23 xyz: 2(+) wall time: 146662.7 date: Sat Sep 29 00:19:25 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09664E-06
Largest S eigenvalue : 8.26041E-06
Time after variat. SCF: 146663.9
Time prior to 1st pass: 146663.9
Total DFT energy = -849.813724599478
One electron energy = -2686.778013016949
Coulomb energy = 1156.547948661676
Exchange-Corr. energy = -87.709620625333
Nuclear repulsion energy = 768.125960381128
Numeric. integr. density = 91.999909759905
Total iterative time = 500.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000032 0.000003 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000150 -0.000013 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000007 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000090 -0.000009
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000027 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000007 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000019 0.000006
8 C -0.721191 1.919640 1.019767 -0.000082 0.000002 -0.000083
9 H -1.306309 3.716324 1.835788 0.000005 -0.000014 0.000030
10 C 2.082999 1.845700 0.230603 0.000051 -0.000017 0.000039
11 H 2.533658 3.639522 -0.683730 -0.000005 -0.000024 -0.000015
12 C 2.166329 -0.380036 -1.720716 0.000047 -0.000060 -0.000055
13 H 2.658504 0.311637 -3.601202 -0.000014 0.000028 0.000019
14 C 4.205747 -2.211398 -0.777454 -0.000113 0.000001 -0.000050
15 C 4.615710 -1.599424 2.021693 0.000516 -0.000600 0.000182
16 C 4.076882 1.235698 2.244314 0.000252 -0.000033 0.000119
17 H -0.021385 -4.084841 1.200354 0.000019 0.000014 0.000045
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000016 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000045 -0.000006
20 H -3.322336 -0.169478 3.386586 0.000022 0.000032 0.000014
21 H 5.952756 -1.860172 -1.821496 0.000007 -0.000004 0.000015
22 H 3.716768 -4.190165 -1.099190 0.000008 0.000001 -0.000004
23 H 6.516763 -2.075220 2.656951 -0.000601 0.000662 -0.000215
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 23 xyz: 2(-) wall time: 147638.0 date: Sat Sep 29 00:35:41 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25929E-06
Time after variat. SCF: 147639.2
Time prior to 1st pass: 147639.2
Total DFT energy = -849.813724763874
One electron energy = -2686.743847806613
Coulomb energy = 1156.531153981791
Exchange-Corr. energy = -87.708782526727
Nuclear repulsion energy = 768.107751587675
Numeric. integr. density = 91.999909901830
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000037 0.000000 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000010 0.000024
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000006 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000087 -0.000014
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000027 0.000000 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000017 0.000004
8 C -0.721191 1.919640 1.019767 -0.000080 0.000010 -0.000097
9 H -1.306309 3.716324 1.835788 0.000006 -0.000017 0.000030
10 C 2.082999 1.845700 0.230603 0.000031 0.000089 0.000046
11 H 2.533658 3.639522 -0.683730 -0.000024 -0.000019 -0.000032
12 C 2.166329 -0.380036 -1.720716 0.000036 -0.000027 -0.000027
13 H 2.658504 0.311637 -3.601202 -0.000010 0.000020 0.000021
14 C 4.205747 -2.211398 -0.777454 0.000047 -0.000033 -0.000010
15 C 4.615710 -1.599424 2.021693 -0.000553 0.000586 -0.000163
16 C 4.076882 1.235698 2.244314 -0.000320 0.000096 -0.000095
17 H -0.021385 -4.084841 1.200354 0.000021 0.000006 0.000046
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000019 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000043 -0.000002
20 H -3.322336 -0.169478 3.386586 0.000024 0.000030 0.000015
21 H 5.952756 -1.860172 -1.821496 0.000002 -0.000015 0.000002
22 H 3.716768 -4.190165 -1.099190 0.000012 0.000006 -0.000002
23 H 6.516763 -2.095220 2.656951 0.000611 -0.000640 0.000187
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 23 xyz: 3(+) wall time: 148612.2 date: Sat Sep 29 00:51:55 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25926E-06
Time after variat. SCF: 148613.7
Time prior to 1st pass: 148613.7
Total DFT energy = -849.813724189459
One electron energy = -2686.739335645552
Coulomb energy = 1156.528904187728
Exchange-Corr. energy = -87.708655424369
Nuclear repulsion energy = 768.105362692734
Numeric. integr. density = 91.999909917773
Total iterative time = 524.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 0.000003 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000013 0.000021
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000005 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000095 -0.000017
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000002 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000019 -0.000017 0.000001
8 C -0.721191 1.919640 1.019767 -0.000080 0.000010 -0.000089
9 H -1.306309 3.716324 1.835788 0.000005 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 0.000035 0.000027 0.000028
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000022 -0.000020
12 C 2.166329 -0.380036 -1.720716 0.000034 -0.000053 -0.000092
13 H 2.658504 0.311637 -3.601202 -0.000022 0.000031 0.000015
14 C 4.205747 -2.211398 -0.777454 -0.000310 0.000068 -0.000115
15 C 4.615710 -1.599424 2.021693 -0.000724 0.000163 -0.000684
16 C 4.076882 1.235698 2.244314 0.000007 0.000026 0.000021
17 H -0.021385 -4.084841 1.200354 0.000022 0.000007 0.000045
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000018 -0.000029
19 H -0.149215 -0.659631 4.203430 0.000025 -0.000043 0.000001
20 H -3.322336 -0.169478 3.386586 0.000024 0.000030 0.000016
21 H 5.952756 -1.860172 -1.821496 0.000008 -0.000004 0.000026
22 H 3.716768 -4.190165 -1.099190 0.000007 -0.000002 -0.000008
23 H 6.516763 -2.085220 2.666951 0.000800 -0.000188 0.000749
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 23 xyz: 3(-) wall time: 149626.1 date: Sat Sep 29 01:08:49 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09664E-06
Largest S eigenvalue : 8.26046E-06
Time after variat. SCF: 149627.3
Time prior to 1st pass: 149627.3
Total DFT energy = -849.813724028461
One electron energy = -2686.782535197060
Coulomb energy = 1156.550199007216
Exchange-Corr. energy = -87.709748239977
Nuclear repulsion energy = 768.128360401360
Numeric. integr. density = 91.999909748387
Total iterative time = 504.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000032 0.000001 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000149 -0.000009 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000009 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000083 -0.000006
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000005 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000019 0.000008
8 C -0.721191 1.919640 1.019767 -0.000080 0.000003 -0.000090
9 H -1.306309 3.716324 1.835788 0.000006 -0.000015 0.000029
10 C 2.082999 1.845700 0.230603 0.000046 0.000046 0.000057
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000022 -0.000026
12 C 2.166329 -0.380036 -1.720716 0.000050 -0.000034 0.000010
13 H 2.658504 0.311637 -3.601202 -0.000003 0.000016 0.000024
14 C 4.205747 -2.211398 -0.777454 0.000248 -0.000100 0.000057
15 C 4.615710 -1.599424 2.021693 0.000693 -0.000185 0.000696
16 C 4.076882 1.235698 2.244314 -0.000078 0.000039 0.000003
17 H -0.021385 -4.084841 1.200354 0.000019 0.000012 0.000046
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000016 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000022 -0.000044 -0.000008
20 H -3.322336 -0.169478 3.386586 0.000022 0.000032 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000001 -0.000015 -0.000009
22 H 3.716768 -4.190165 -1.099190 0.000013 0.000008 0.000002
23 H 6.516763 -2.085220 2.646951 -0.000794 0.000215 -0.000773
24 H 3.306804 -2.676833 3.194873 0.000000 0.000000 0.000000
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 24 xyz: 1(+) wall time: 150597.0 date: Sat Sep 29 01:25:00 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09666E-06
Largest S eigenvalue : 8.25986E-06
Time after variat. SCF: 150598.2
Time prior to 1st pass: 150598.2
Total DFT energy = -849.813719341921
One electron energy = -2686.761728623747
Coulomb energy = 1156.539502933611
Exchange-Corr. energy = -87.710202967737
Nuclear repulsion energy = 768.118709315952
Numeric. integr. density = 91.999913692715
Total iterative time = 501.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000002 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000151 -0.000012 0.000023
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000008 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000080 0.000088 -0.000010
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000042 -0.000004 0.000008
7 C -1.427619 -0.394480 2.611379 -0.000035 -0.000014 0.000003
8 C -0.721191 1.919640 1.019767 -0.000078 0.000004 -0.000088
9 H -1.306309 3.716324 1.835788 0.000005 -0.000015 0.000031
10 C 2.082999 1.845700 0.230603 0.000038 0.000030 0.000044
11 H 2.533658 3.639522 -0.683730 -0.000013 -0.000020 -0.000025
12 C 2.166329 -0.380036 -1.720716 0.000038 -0.000044 -0.000035
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000025 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000002 0.000017 -0.000048
15 C 4.615710 -1.599424 2.021693 -0.001606 -0.000899 0.000974
16 C 4.076882 1.235698 2.244314 0.000008 0.000057 -0.000029
17 H -0.021385 -4.084841 1.200354 0.000016 0.000009 0.000040
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000016 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000018 -0.000038 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000014
21 H 5.952756 -1.860172 -1.821496 0.000017 -0.000009 0.000001
22 H 3.716768 -4.190165 -1.099190 0.000015 0.000007 0.000001
23 H 6.516763 -2.085220 2.656951 -0.000193 -0.000143 0.000156
24 H 3.316804 -2.676833 3.194873 0.001717 0.000961 -0.001048
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 24 xyz: 1(-) wall time: 151602.1 date: Sat Sep 29 01:41:45 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25992E-06
Time after variat. SCF: 151603.4
Time prior to 1st pass: 151603.4
Total DFT energy = -849.813719178080
One electron energy = -2686.760218413229
Coulomb energy = 1156.539625734132
Exchange-Corr. energy = -87.708207067216
Nuclear repulsion energy = 768.115080568234
Numeric. integr. density = 91.999906456683
Total iterative time = 500.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000002 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000153 -0.000010 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000005 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000084 0.000090 -0.000012
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000013 -0.000003 0.000017
7 C -1.427619 -0.394480 2.611379 -0.000005 -0.000022 0.000006
8 C -0.721191 1.919640 1.019767 -0.000082 0.000007 -0.000091
9 H -1.306309 3.716324 1.835788 0.000006 -0.000016 0.000029
10 C 2.082999 1.845700 0.230603 0.000042 0.000044 0.000040
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000024 -0.000021
12 C 2.166329 -0.380036 -1.720716 0.000044 -0.000042 -0.000049
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000022 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000064 -0.000048 -0.000014
15 C 4.615710 -1.599424 2.021693 0.001562 0.000854 -0.000928
16 C 4.076882 1.235698 2.244314 -0.000078 0.000010 0.000052
17 H -0.021385 -4.084841 1.200354 0.000024 0.000010 0.000051
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000018 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000027 -0.000049 -0.000004
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000015
21 H 5.952756 -1.860172 -1.821496 -0.000007 -0.000010 0.000016
22 H 3.716768 -4.190165 -1.099190 0.000004 0.000000 -0.000007
23 H 6.516763 -2.085220 2.656951 0.000203 0.000167 -0.000182
24 H 3.296804 -2.676833 3.194873 -0.001705 -0.000967 0.001053
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 24 xyz: 2(+) wall time: 152586.7 date: Sat Sep 29 01:58:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09664E-06
Largest S eigenvalue : 8.25978E-06
Time after variat. SCF: 152587.9
Time prior to 1st pass: 152587.9
Total DFT energy = -849.813721412331
One electron energy = -2686.792771169763
Coulomb energy = 1156.554031486988
Exchange-Corr. energy = -87.710068545019
Nuclear repulsion energy = 768.135086815463
Numeric. integr. density = 91.999915170318
Total iterative time = 502.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000003 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000155 -0.000011 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000007 -0.000013
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000089 -0.000007
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000027 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000033 -0.000000 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000016 -0.000021 0.000014
8 C -0.721191 1.919640 1.019767 -0.000079 -0.000001 -0.000087
9 H -1.306309 3.716324 1.835788 0.000006 -0.000015 0.000030
10 C 2.082999 1.845700 0.230603 0.000038 0.000033 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000012 -0.000020 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000041 -0.000043 -0.000035
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000025 0.000020
14 C 4.205747 -2.211398 -0.777454 0.000033 0.000020 -0.000095
15 C 4.615710 -1.599424 2.021693 -0.000892 -0.001173 0.000812
16 C 4.076882 1.235698 2.244314 -0.000262 -0.000160 0.000172
17 H -0.021385 -4.084841 1.200354 0.000014 0.000016 0.000040
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000017 -0.000032
19 H -0.149215 -0.659631 4.203430 0.000028 -0.000046 -0.000016
20 H -3.322336 -0.169478 3.386586 0.000021 0.000032 0.000010
21 H 5.952756 -1.860172 -1.821496 0.000000 -0.000005 -0.000016
22 H 3.716768 -4.190165 -1.099190 0.000015 0.000014 0.000001
23 H 6.516763 -2.085220 2.656951 0.000048 0.000053 -0.000062
24 H 3.306804 -2.666833 3.194873 0.000972 0.001288 -0.000809
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 24 xyz: 2(-) wall time: 153574.7 date: Sat Sep 29 02:14:37 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25996E-06
Time after variat. SCF: 153575.9
Time prior to 1st pass: 153575.9
Total DFT energy = -849.813721270440
One electron energy = -2686.729116551045
Coulomb energy = 1156.525056490147
Exchange-Corr. energy = -87.708337717269
Nuclear repulsion energy = 768.098676507727
Numeric. integr. density = 91.999904633139
Total iterative time = 500.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000001 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000148 -0.000011 0.000021
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000006 -0.000008
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000089 -0.000015
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000023 -0.000006 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000023 -0.000015 -0.000004
8 C -0.721191 1.919640 1.019767 -0.000081 0.000012 -0.000092
9 H -1.306309 3.716324 1.835788 0.000005 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 0.000042 0.000040 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000017 -0.000023 -0.000023
12 C 2.166329 -0.380036 -1.720716 0.000042 -0.000043 -0.000048
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000023 0.000020
14 C 4.205747 -2.211398 -0.777454 -0.000098 -0.000051 0.000035
15 C 4.615710 -1.599424 2.021693 0.000843 0.001151 -0.000777
16 C 4.076882 1.235698 2.244314 0.000190 0.000221 -0.000147
17 H -0.021385 -4.084841 1.200354 0.000027 0.000003 0.000050
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000018 -0.000029
19 H -0.149215 -0.659631 4.203430 0.000019 -0.000041 0.000008
20 H -3.322336 -0.169478 3.386586 0.000025 0.000030 0.000018
21 H 5.952756 -1.860172 -1.821496 0.000008 -0.000014 0.000033
22 H 3.716768 -4.190165 -1.099190 0.000005 -0.000007 -0.000008
23 H 6.516763 -2.085220 2.656951 -0.000037 -0.000028 0.000034
24 H 3.306804 -2.686833 3.194873 -0.000957 -0.001311 0.000826
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 24 xyz: 3(+) wall time: 154560.3 date: Sat Sep 29 02:31:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25998E-06
Time after variat. SCF: 154561.5
Time prior to 1st pass: 154561.5
Total DFT energy = -849.813720596669
One electron energy = -2686.724599931375
Coulomb energy = 1156.522933690452
Exchange-Corr. energy = -87.708254350330
Nuclear repulsion energy = 768.096199994585
Numeric. integr. density = 91.999904068413
Total iterative time = 503.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000002 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000011 0.000021
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000005 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000091 -0.000019
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000027 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000032 0.000005 0.000008
7 C -1.427619 -0.394480 2.611379 -0.000016 -0.000016 0.000005
8 C -0.721191 1.919640 1.019767 -0.000081 0.000011 -0.000090
9 H -1.306309 3.716324 1.835788 0.000004 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 0.000041 0.000044 0.000041
11 H 2.533658 3.639522 -0.683730 -0.000015 -0.000022 -0.000022
12 C 2.166329 -0.380036 -1.720716 0.000043 -0.000044 -0.000046
13 H 2.658504 0.311637 -3.601202 -0.000015 0.000023 0.000021
14 C 4.205747 -2.211398 -0.777454 0.000189 0.000125 -0.000223
15 C 4.615710 -1.599424 2.021693 0.000914 0.000775 -0.001287
16 C 4.076882 1.235698 2.244314 -0.000069 -0.000005 0.000030
17 H -0.021385 -4.084841 1.200354 0.000017 -0.000003 0.000045
18 H -3.198944 -3.473008 0.489704 0.000027 -0.000021 -0.000029
19 H -0.149215 -0.659631 4.203430 0.000029 -0.000047 0.000005
20 H -3.322336 -0.169478 3.386586 0.000024 0.000029 0.000016
21 H 5.952756 -1.860172 -1.821496 -0.000012 -0.000018 -0.000050
22 H 3.716768 -4.190165 -1.099190 0.000010 0.000001 0.000020
23 H 6.516763 -2.085220 2.656951 -0.000052 -0.000043 0.000045
24 H 3.306804 -2.676833 3.204873 -0.001040 -0.000825 0.001445
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 24 xyz: 3(-) wall time: 155538.7 date: Sat Sep 29 02:47:21 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09664E-06
Largest S eigenvalue : 8.25977E-06
Time after variat. SCF: 155540.0
Time prior to 1st pass: 155540.0
Total DFT energy = -849.813720698197
One electron energy = -2686.797307920554
Coulomb energy = 1156.556160009691
Exchange-Corr. energy = -87.710152724960
Nuclear repulsion energy = 768.137579937625
Numeric. integr. density = 91.999915739830
Total iterative time = 505.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000002 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000011 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000009 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000087 -0.000003
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000027 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000024 -0.000012 0.000017
7 C -1.427619 -0.394480 2.611379 -0.000023 -0.000021 0.000003
8 C -0.721191 1.919640 1.019767 -0.000079 0.000002 -0.000089
9 H -1.306309 3.716324 1.835788 0.000007 -0.000015 0.000029
10 C 2.082999 1.845700 0.230603 0.000040 0.000030 0.000043
11 H 2.533658 3.639522 -0.683730 -0.000014 -0.000021 -0.000024
12 C 2.166329 -0.380036 -1.720716 0.000039 -0.000042 -0.000037
13 H 2.658504 0.311637 -3.601202 -0.000009 0.000024 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000256 -0.000157 0.000167
15 C 4.615710 -1.599424 2.021693 -0.000967 -0.000814 0.001312
16 C 4.076882 1.235698 2.244314 -0.000001 0.000070 -0.000007
17 H -0.021385 -4.084841 1.200354 0.000024 0.000022 0.000046
18 H -3.198944 -3.473008 0.489704 0.000023 -0.000013 -0.000033
19 H -0.149215 -0.659631 4.203430 0.000018 -0.000040 -0.000013
20 H -3.322336 -0.169478 3.386586 0.000022 0.000032 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000021 -0.000002 0.000067
22 H 3.716768 -4.190165 -1.099190 0.000009 0.000005 -0.000024
23 H 6.516763 -2.085220 2.656951 0.000062 0.000070 -0.000072
24 H 3.306804 -2.676833 3.184873 0.001060 0.000811 -0.001426
25 H 5.797283 2.298020 1.823441 0.000000 0.000000 0.000000
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 25 xyz: 1(+) wall time: 156562.1 date: Sat Sep 29 03:04:25 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09673E-06
Largest S eigenvalue : 8.25251E-06
Time after variat. SCF: 156563.3
Time prior to 1st pass: 156563.4
Total DFT energy = -849.813715243297
One electron energy = -2686.713057460679
Coulomb energy = 1156.515648801991
Exchange-Corr. energy = -87.707767243549
Nuclear repulsion energy = 768.091460658940
Numeric. integr. density = 91.999908765563
Total iterative time = 500.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000038 -0.000000 -0.000007
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000008 0.000028
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000004 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000086 0.000089 -0.000016
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000026 0.000022
6 C -1.345367 -2.595993 0.681056 -0.000030 -0.000003 0.000010
7 C -1.427619 -0.394480 2.611379 -0.000022 -0.000016 -0.000002
8 C -0.721191 1.919640 1.019767 -0.000094 0.000006 -0.000131
9 H -1.306309 3.716324 1.835788 0.000005 -0.000015 0.000030
10 C 2.082999 1.845700 0.230603 -0.000160 -0.000055 0.000090
11 H 2.533658 3.639522 -0.683730 -0.000002 -0.000014 -0.000020
12 C 2.166329 -0.380036 -1.720716 0.000033 -0.000041 -0.000046
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000022 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000035 -0.000020 -0.000032
15 C 4.615710 -1.599424 2.021693 0.000048 0.000033 -0.000008
16 C 4.076882 1.235698 2.244314 -0.002288 -0.001068 0.000483
17 H -0.021385 -4.084841 1.200354 0.000021 0.000008 0.000046
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000017 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000027 -0.000042 -0.000001
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000014
21 H 5.952756 -1.860172 -1.821496 0.000007 -0.000012 0.000006
22 H 3.716768 -4.190165 -1.099190 0.000011 0.000005 -0.000004
23 H 6.516763 -2.085220 2.656951 0.000020 0.000010 -0.000016
24 H 3.306804 -2.676833 3.194873 0.000009 0.000004 0.000017
25 H 5.807283 2.298020 1.823441 0.002473 0.001164 -0.000467
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 25 xyz: 1(-) wall time: 157552.2 date: Sat Sep 29 03:20:55 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09657E-06
Largest S eigenvalue : 8.26723E-06
Time after variat. SCF: 157553.5
Time prior to 1st pass: 157553.5
Total DFT energy = -849.813715261649
One electron energy = -2686.809024709277
Coulomb energy = 1156.563550939920
Exchange-Corr. energy = -87.710649556618
Nuclear repulsion energy = 768.142408064325
Numeric. integr. density = 91.999910819988
Total iterative time = 501.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000003 0.000001
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000015 0.000015
3 H -1.406360 2.602645 -3.028361 -0.000016 0.000009 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000079 0.000089 -0.000007
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000029 0.000016
6 C -1.345367 -2.595993 0.681056 -0.000026 -0.000004 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000023 0.000011
8 C -0.721191 1.919640 1.019767 -0.000067 0.000006 -0.000048
9 H -1.306309 3.716324 1.835788 0.000006 -0.000015 0.000030
10 C 2.082999 1.845700 0.230603 0.000243 0.000130 -0.000006
11 H 2.533658 3.639522 -0.683730 -0.000027 -0.000029 -0.000026
12 C 2.166329 -0.380036 -1.720716 0.000049 -0.000045 -0.000036
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000026 0.000021
14 C 4.205747 -2.211398 -0.777454 -0.000030 -0.000011 -0.000028
15 C 4.615710 -1.599424 2.021693 -0.000082 -0.000055 0.000029
16 C 4.076882 1.235698 2.244314 0.002268 0.001176 -0.000476
17 H -0.021385 -4.084841 1.200354 0.000020 0.000011 0.000044
18 H -3.198944 -3.473008 0.489704 0.000023 -0.000018 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000020 -0.000045 -0.000006
20 H -3.322336 -0.169478 3.386586 0.000022 0.000031 0.000015
21 H 5.952756 -1.860172 -1.821496 0.000002 -0.000008 0.000011
22 H 3.716768 -4.190165 -1.099190 0.000009 0.000001 -0.000003
23 H 6.516763 -2.085220 2.656951 -0.000011 0.000016 -0.000011
24 H 3.306804 -2.676833 3.194873 -0.000009 -0.000034 0.000014
25 H 5.787283 2.298020 1.823441 -0.002511 -0.001219 0.000502
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 25 xyz: 2(+) wall time: 158553.0 date: Sat Sep 29 03:37:36 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09676E-06
Largest S eigenvalue : 8.26845E-06
Time after variat. SCF: 158554.2
Time prior to 1st pass: 158554.2
Total DFT energy = -849.813721490776
One electron energy = -2686.730820122911
Coulomb energy = 1156.525099929805
Exchange-Corr. energy = -87.708332356277
Nuclear repulsion energy = 768.100331058607
Numeric. integr. density = 91.999909678997
Total iterative time = 500.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000029 0.000002 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000152 -0.000011 0.000017
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000005 -0.000008
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000090 -0.000014
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000026 0.000021
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000008 0.000012
7 C -1.427619 -0.394480 2.611379 -0.000020 -0.000020 0.000004
8 C -0.721191 1.919640 1.019767 -0.000067 0.000016 -0.000077
9 H -1.306309 3.716324 1.835788 0.000004 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 0.000120 0.000062 0.000037
11 H 2.533658 3.639522 -0.683730 -0.000005 -0.000008 -0.000029
12 C 2.166329 -0.380036 -1.720716 0.000042 -0.000043 -0.000044
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000024 0.000019
14 C 4.205747 -2.211398 -0.777454 -0.000035 -0.000012 -0.000023
15 C 4.615710 -1.599424 2.021693 -0.000277 -0.000212 0.000108
16 C 4.076882 1.235698 2.244314 -0.001152 -0.001095 0.000265
17 H -0.021385 -4.084841 1.200354 0.000021 0.000010 0.000047
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000016 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000025 -0.000046 -0.000003
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000008 -0.000012 -0.000000
22 H 3.716768 -4.190165 -1.099190 0.000014 0.000004 -0.000005
23 H 6.516763 -2.085220 2.656951 0.000006 0.000031 -0.000009
24 H 3.306804 -2.676833 3.194873 0.000011 -0.000076 0.000001
25 H 5.797283 2.308020 1.823441 0.001186 0.001270 -0.000314
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 25 xyz: 2(-) wall time: 159557.8 date: Sat Sep 29 03:54:20 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09654E-06
Largest S eigenvalue : 8.25128E-06
Time after variat. SCF: 159559.0
Time prior to 1st pass: 159559.1
Total DFT energy = -849.813721414645
One electron energy = -2686.791098463968
Coulomb energy = 1156.554015467157
Exchange-Corr. energy = -87.710074382307
Nuclear repulsion energy = 768.133435964472
Numeric. integr. density = 91.999909929737
Total iterative time = 513.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000040 0.000001 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000151 -0.000012 0.000026
3 H -1.406360 2.602645 -3.028361 -0.000016 0.000008 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000088 -0.000009
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000028 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000028 0.000001 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000019 -0.000017 0.000005
8 C -0.721191 1.919640 1.019767 -0.000093 -0.000003 -0.000103
9 H -1.306309 3.716324 1.835788 0.000007 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 -0.000041 0.000011 0.000047
11 H 2.533658 3.639522 -0.683730 -0.000023 -0.000035 -0.000017
12 C 2.166329 -0.380036 -1.720716 0.000040 -0.000043 -0.000038
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000023 0.000020
14 C 4.205747 -2.211398 -0.777454 -0.000031 -0.000022 -0.000038
15 C 4.615710 -1.599424 2.021693 0.000247 0.000193 -0.000088
16 C 4.076882 1.235698 2.244314 0.001103 0.001160 -0.000247
17 H -0.021385 -4.084841 1.200354 0.000020 0.000009 0.000044
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000018 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000022 -0.000041 -0.000005
20 H -3.322336 -0.169478 3.386586 0.000022 0.000030 0.000015
21 H 5.952756 -1.860172 -1.821496 0.000002 -0.000008 0.000017
22 H 3.716768 -4.190165 -1.099190 0.000006 0.000002 -0.000002
23 H 6.516763 -2.085220 2.656951 0.000003 -0.000006 -0.000018
24 H 3.306804 -2.676833 3.194873 -0.000012 0.000046 0.000030
25 H 5.797283 2.288020 1.823441 -0.001196 -0.001285 0.000339
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 25 xyz: 3(+) wall time: 160572.5 date: Sat Sep 29 04:11:15 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09630E-06
Largest S eigenvalue : 8.25602E-06
Time after variat. SCF: 160573.8
Time prior to 1st pass: 160573.8
Total DFT energy = -849.813724653749
One electron energy = -2686.756908254436
Coulomb energy = 1156.537626620572
Exchange-Corr. energy = -87.709509898952
Nuclear repulsion energy = 768.115066879068
Numeric. integr. density = 91.999909824031
Total iterative time = 500.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000039 0.000001 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000009 0.000028
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000007 -0.000011
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000089 -0.000010
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000027 -0.000003 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000018 -0.000014 0.000001
8 C -0.721191 1.919640 1.019767 -0.000094 0.000007 -0.000120
9 H -1.306309 3.716324 1.835788 0.000004 -0.000016 0.000029
10 C 2.082999 1.845700 0.230603 -0.000168 -0.000058 0.000079
11 H 2.533658 3.639522 -0.683730 -0.000017 -0.000024 -0.000007
12 C 2.166329 -0.380036 -1.720716 0.000041 -0.000040 -0.000046
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000022 0.000017
14 C 4.205747 -2.211398 -0.777454 -0.000032 -0.000013 -0.000027
15 C 4.615710 -1.599424 2.021693 -0.000038 -0.000006 0.000008
16 C 4.076882 1.235698 2.244314 0.000447 0.000287 -0.000583
17 H -0.021385 -4.084841 1.200354 0.000021 0.000009 0.000046
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000017 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000023 -0.000046 -0.000001
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000016
21 H 5.952756 -1.860172 -1.821496 0.000006 -0.000012 0.000008
22 H 3.716768 -4.190165 -1.099190 0.000011 0.000002 -0.000004
23 H 6.516763 -2.085220 2.656951 0.000004 0.000016 -0.000010
24 H 3.306804 -2.676833 3.194873 -0.000001 -0.000014 0.000024
25 H 5.797283 2.298020 1.833441 -0.000479 -0.000334 0.000639
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 25 xyz: 3(-) wall time: 161570.3 date: Sat Sep 29 04:27:53 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09700E-06
Largest S eigenvalue : 8.26391E-06
Time after variat. SCF: 161571.6
Time prior to 1st pass: 161571.6
Total DFT energy = -849.813724939078
One electron energy = -2686.764935452275
Coulomb energy = 1156.541472689880
Exchange-Corr. energy = -87.708892693669
Nuclear repulsion energy = 768.118630516987
Numeric. integr. density = 91.999909811523
Total iterative time = 505.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000030 0.000003 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000157 -0.000014 0.000015
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000006 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000089 -0.000013
5 H -1.078964 -2.356254 -3.488644 0.000009 -0.000026 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000030 -0.000004 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000022 0.000008
8 C -0.721191 1.919640 1.019767 -0.000067 0.000006 -0.000060
9 H -1.306309 3.716324 1.835788 0.000007 -0.000016 0.000030
10 C 2.082999 1.845700 0.230603 0.000248 0.000131 0.000005
11 H 2.533658 3.639522 -0.683730 -0.000012 -0.000019 -0.000039
12 C 2.166329 -0.380036 -1.720716 0.000041 -0.000047 -0.000036
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000026 0.000022
14 C 4.205747 -2.211398 -0.777454 -0.000033 -0.000017 -0.000032
15 C 4.615710 -1.599424 2.021693 0.000006 -0.000015 0.000012
16 C 4.076882 1.235698 2.244314 -0.000523 -0.000225 0.000614
17 H -0.021385 -4.084841 1.200354 0.000020 0.000011 0.000045
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000017 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000024 -0.000041 -0.000006
20 H -3.322336 -0.169478 3.386586 0.000023 0.000031 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000003 -0.000007 0.000009
22 H 3.716768 -4.190165 -1.099190 0.000009 0.000004 -0.000003
23 H 6.516763 -2.085220 2.656951 0.000005 0.000009 -0.000017
24 H 3.306804 -2.676833 3.194873 0.000001 -0.000016 0.000008
25 H 5.797283 2.298020 1.813441 0.000492 0.000321 -0.000626
26 H 3.493340 1.791215 4.144058 0.000000 0.000000 0.000000
atom: 26 xyz: 1(+) wall time: 162577.4 date: Sat Sep 29 04:44:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09730E-06
Largest S eigenvalue : 8.25225E-06
Time after variat. SCF: 162578.6
Time prior to 1st pass: 162578.7
Total DFT energy = -849.813724182802
One electron energy = -2686.753324966669
Coulomb energy = 1156.535732046221
Exchange-Corr. energy = -87.709626751756
Nuclear repulsion energy = 768.113495489402
Numeric. integr. density = 91.999910816785
Total iterative time = 502.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000033 0.000002 -0.000002
2 C -1.904068 1.277006 -1.537651 0.000156 -0.000013 0.000020
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000007 -0.000010
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000085 -0.000016
5 H -1.078964 -2.356254 -3.488644 0.000005 -0.000028 0.000019
6 C -1.345367 -2.595993 0.681056 -0.000027 -0.000003 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000024 -0.000020 -0.000001
8 C -0.721191 1.919640 1.019767 -0.000076 0.000001 -0.000085
9 H -1.306309 3.716324 1.835788 0.000005 -0.000014 0.000030
10 C 2.082999 1.845700 0.230603 0.000116 -0.000039 -0.000159
11 H 2.533658 3.639522 -0.683730 -0.000019 -0.000018 -0.000030
12 C 2.166329 -0.380036 -1.720716 0.000021 -0.000038 -0.000072
13 H 2.658504 0.311637 -3.601202 -0.000013 0.000018 0.000014
14 C 4.205747 -2.211398 -0.777454 -0.000038 -0.000002 -0.000043
15 C 4.615710 -1.599424 2.021693 -0.000039 -0.000003 0.000061
16 C 4.076882 1.235698 2.244314 -0.000720 0.000247 0.000743
17 H -0.021385 -4.084841 1.200354 0.000020 0.000010 0.000046
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000017 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000018 -0.000050 -0.000002
20 H -3.322336 -0.169478 3.386586 0.000025 0.000031 0.000016
21 H 5.952756 -1.860172 -1.821496 0.000005 -0.000011 0.000005
22 H 3.716768 -4.190165 -1.099190 0.000013 0.000002 -0.000000
23 H 6.516763 -2.085220 2.656951 0.000002 0.000015 -0.000013
24 H 3.306804 -2.676833 3.194873 0.000006 -0.000017 0.000010
25 H 5.797283 2.298020 1.823441 -0.000081 0.000065 0.000265
26 H 3.503340 1.791215 4.144058 0.000752 -0.000210 -0.000778
atom: 26 xyz: 1(-) wall time: 163566.6 date: Sat Sep 29 05:01:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09601E-06
Largest S eigenvalue : 8.26757E-06
Time after variat. SCF: 163567.8
Time prior to 1st pass: 163567.9
Total DFT energy = -849.813724289008
One electron energy = -2686.768550189282
Coulomb energy = 1156.543376078117
Exchange-Corr. energy = -87.708776396866
Nuclear repulsion energy = 768.120226219023
Numeric. integr. density = 91.999908866195
Total iterative time = 502.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000001 -0.000005
2 C -1.904068 1.277006 -1.537651 0.000147 -0.000010 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000007 -0.000011
4 C -0.601066 -1.289882 -1.794302 -0.000082 0.000094 -0.000006
5 H -1.078964 -2.356254 -3.488644 0.000012 -0.000026 0.000020
6 C -1.345367 -2.595993 0.681056 -0.000029 -0.000003 0.000013
7 C -1.427619 -0.394480 2.611379 -0.000015 -0.000017 0.000008
8 C -0.721191 1.919640 1.019767 -0.000089 0.000011 -0.000098
9 H -1.306309 3.716324 1.835788 0.000005 -0.000017 0.000030
10 C 2.082999 1.845700 0.230603 -0.000035 0.000111 0.000244
11 H 2.533658 3.639522 -0.683730 -0.000011 -0.000026 -0.000017
12 C 2.166329 -0.380036 -1.720716 0.000062 -0.000048 -0.000012
13 H 2.658504 0.311637 -3.601202 -0.000012 0.000029 0.000026
14 C 4.205747 -2.211398 -0.777454 -0.000026 -0.000029 -0.000017
15 C 4.615710 -1.599424 2.021693 0.000007 -0.000019 -0.000040
16 C 4.076882 1.235698 2.244314 0.000657 -0.000181 -0.000720
17 H -0.021385 -4.084841 1.200354 0.000021 0.000010 0.000045
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000017 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000029 -0.000037 -0.000005
20 H -3.322336 -0.169478 3.386586 0.000021 0.000030 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000003 -0.000008 0.000013
22 H 3.716768 -4.190165 -1.099190 0.000007 0.000006 -0.000006
23 H 6.516763 -2.085220 2.656951 0.000007 0.000010 -0.000015
24 H 3.306804 -2.676833 3.194873 -0.000007 -0.000014 0.000021
25 H 5.797283 2.298020 1.823441 0.000089 -0.000080 -0.000244
26 H 3.483340 1.791215 4.144058 -0.000733 0.000225 0.000773
atom: 26 xyz: 2(+) wall time: 164532.1 date: Sat Sep 29 05:17:15 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09660E-06
Largest S eigenvalue : 8.26841E-06
Time after variat. SCF: 164533.3
Time prior to 1st pass: 164533.4
Total DFT energy = -849.813724349764
One electron energy = -2686.740375526977
Coulomb energy = 1156.529589568991
Exchange-Corr. energy = -87.708701229251
Nuclear repulsion energy = 768.105762837473
Numeric. integr. density = 91.999910892180
Total iterative time = 499.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000002 -0.000003
2 C -1.904068 1.277006 -1.537651 0.000150 -0.000013 0.000021
3 H -1.406360 2.602645 -3.028361 -0.000018 0.000006 -0.000009
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000092 -0.000012
5 H -1.078964 -2.356254 -3.488644 0.000010 -0.000026 0.000021
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000007 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000021 -0.000017 -0.000005
8 C -0.721191 1.919640 1.019767 -0.000085 0.000017 -0.000094
9 H -1.306309 3.716324 1.835788 0.000005 -0.000017 0.000030
10 C 2.082999 1.845700 0.230603 0.000014 0.000050 0.000113
11 H 2.533658 3.639522 -0.683730 -0.000011 -0.000024 -0.000019
12 C 2.166329 -0.380036 -1.720716 0.000052 -0.000060 -0.000038
13 H 2.658504 0.311637 -3.601202 -0.000014 0.000025 0.000019
14 C 4.205747 -2.211398 -0.777454 -0.000028 -0.000076 -0.000036
15 C 4.615710 -1.599424 2.021693 0.000063 -0.000077 -0.000280
16 C 4.076882 1.235698 2.244314 0.000167 -0.000599 -0.000603
17 H -0.021385 -4.084841 1.200354 0.000021 0.000010 0.000046
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000016 -0.000030
19 H -0.149215 -0.659631 4.203430 0.000020 -0.000048 0.000001
20 H -3.322336 -0.169478 3.386586 0.000024 0.000032 0.000016
21 H 5.952756 -1.860172 -1.821496 0.000007 -0.000010 0.000006
22 H 3.716768 -4.190165 -1.099190 0.000009 0.000001 -0.000019
23 H 6.516763 -2.085220 2.656951 0.000010 0.000007 -0.000014
24 H 3.306804 -2.676833 3.194873 -0.000006 0.000009 0.000018
25 H 5.797283 2.298020 1.823441 -0.000039 0.000039 0.000167
26 H 3.493340 1.801215 4.144058 -0.000208 0.000700 0.000692
atom: 26 xyz: 2(-) wall time: 165505.8 date: Sat Sep 29 05:33:28 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09668E-06
Largest S eigenvalue : 8.25134E-06
Time after variat. SCF: 165507.0
Time prior to 1st pass: 165507.1
Total DFT energy = -849.813724588560
One electron energy = -2686.781467377614
Coulomb energy = 1156.549494532790
Exchange-Corr. energy = -87.709701585943
Nuclear repulsion energy = 768.127949842207
Numeric. integr. density = 91.999908797418
Total iterative time = 499.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000035 0.000002 -0.000004
2 C -1.904068 1.277006 -1.537651 0.000154 -0.000010 0.000022
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000007 -0.000012
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000086 -0.000010
5 H -1.078964 -2.356254 -3.488644 0.000008 -0.000028 0.000018
6 C -1.345367 -2.595993 0.681056 -0.000029 -0.000000 0.000012
7 C -1.427619 -0.394480 2.611379 -0.000018 -0.000020 0.000013
8 C -0.721191 1.919640 1.019767 -0.000075 -0.000006 -0.000085
9 H -1.306309 3.716324 1.835788 0.000006 -0.000014 0.000030
10 C 2.082999 1.845700 0.230603 0.000066 0.000025 -0.000029
11 H 2.533658 3.639522 -0.683730 -0.000018 -0.000019 -0.000027
12 C 2.166329 -0.380036 -1.720716 0.000030 -0.000026 -0.000044
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000022 0.000020
14 C 4.205747 -2.211398 -0.777454 -0.000037 0.000042 -0.000027
15 C 4.615710 -1.599424 2.021693 -0.000096 0.000057 0.000301
16 C 4.076882 1.235698 2.244314 -0.000236 0.000657 0.000625
17 H -0.021385 -4.084841 1.200354 0.000020 0.000010 0.000045
18 H -3.198944 -3.473008 0.489704 0.000025 -0.000018 -0.000031
19 H -0.149215 -0.659631 4.203430 0.000027 -0.000039 -0.000008
20 H -3.322336 -0.169478 3.386586 0.000022 0.000030 0.000013
21 H 5.952756 -1.860172 -1.821496 0.000003 -0.000010 0.000010
22 H 3.716768 -4.190165 -1.099190 0.000011 0.000005 0.000013
23 H 6.516763 -2.085220 2.656951 -0.000001 0.000018 -0.000013
24 H 3.306804 -2.676833 3.194873 0.000005 -0.000036 0.000014
25 H 5.797283 2.298020 1.823441 0.000049 -0.000053 -0.000148
26 H 3.493340 1.781215 4.144058 0.000228 -0.000682 -0.000697
atom: 26 xyz: 3(+) wall time: 166522.2 date: Sat Sep 29 05:50:25 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.25854E-06
Time after variat. SCF: 166523.4
Time prior to 1st pass: 166523.4
Total DFT energy = -849.813713164970
One electron energy = -2686.710908216174
Coulomb energy = 1156.514990640464
Exchange-Corr. energy = -87.707605052272
Nuclear repulsion energy = 768.089809463013
Numeric. integr. density = 91.999908807706
Total iterative time = 514.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000034 0.000002 -0.000001
2 C -1.904068 1.277006 -1.537651 0.000158 -0.000010 0.000018
3 H -1.406360 2.602645 -3.028361 -0.000019 0.000003 -0.000006
4 C -0.601066 -1.289882 -1.794302 -0.000081 0.000088 -0.000022
5 H -1.078964 -2.356254 -3.488644 0.000007 -0.000025 0.000024
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000003 0.000011
7 C -1.427619 -0.394480 2.611379 -0.000025 -0.000017 0.000005
8 C -0.721191 1.919640 1.019767 -0.000065 0.000012 -0.000084
9 H -1.306309 3.716324 1.835788 -0.000002 -0.000013 0.000031
10 C 2.082999 1.845700 0.230603 0.000089 -0.000015 -0.000134
11 H 2.533658 3.639522 -0.683730 -0.000023 -0.000019 -0.000036
12 C 2.166329 -0.380036 -1.720716 0.000029 -0.000034 -0.000060
13 H 2.658504 0.311637 -3.601202 -0.000014 0.000019 0.000018
14 C 4.205747 -2.211398 -0.777454 -0.000042 -0.000018 -0.000031
15 C 4.615710 -1.599424 2.021693 -0.000015 -0.000004 0.000020
16 C 4.076882 1.235698 2.244314 0.000666 -0.000592 -0.002653
17 H -0.021385 -4.084841 1.200354 0.000022 0.000010 0.000046
18 H -3.198944 -3.473008 0.489704 0.000026 -0.000016 -0.000029
19 H -0.149215 -0.659631 4.203430 0.000025 -0.000050 0.000006
20 H -3.322336 -0.169478 3.386586 0.000023 0.000030 0.000016
21 H 5.952756 -1.860172 -1.821496 0.000006 -0.000009 0.000009
22 H 3.716768 -4.190165 -1.099190 0.000012 0.000006 -0.000002
23 H 6.516763 -2.085220 2.656951 0.000005 0.000007 -0.000015
24 H 3.306804 -2.676833 3.194873 -0.000003 -0.000019 0.000026
25 H 5.797283 2.298020 1.823441 0.000033 -0.000019 -0.000055
26 H 3.493340 1.791215 4.154058 -0.000751 0.000687 0.002899
atom: 26 xyz: 3(-) wall time: 167543.4 date: Sat Sep 29 06:07:26 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C10Cl1H15 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09665E-06
Largest S eigenvalue : 8.26126E-06
Time after variat. SCF: 167544.7
Time prior to 1st pass: 167544.7
Total DFT energy = -849.813712769032
One electron energy = -2686.811203416924
Coulomb energy = 1156.564216128673
Exchange-Corr. energy = -87.710814774423
Nuclear repulsion energy = 768.144089293642
Numeric. integr. density = 91.999910829751
Total iterative time = 514.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -5.302655 1.161443 -1.550928 -0.000036 0.000002 -0.000006
2 C -1.904068 1.277006 -1.537651 0.000145 -0.000012 0.000025
3 H -1.406360 2.602645 -3.028361 -0.000017 0.000011 -0.000016
4 C -0.601066 -1.289882 -1.794302 -0.000083 0.000090 -0.000001
5 H -1.078964 -2.356254 -3.488644 0.000011 -0.000030 0.000014
6 C -1.345367 -2.595993 0.681056 -0.000028 -0.000004 0.000014
7 C -1.427619 -0.394480 2.611379 -0.000015 -0.000019 0.000004
8 C -0.721191 1.919640 1.019767 -0.000096 0.000001 -0.000095
9 H -1.306309 3.716324 1.835788 0.000012 -0.000019 0.000029
10 C 2.082999 1.845700 0.230603 -0.000008 0.000089 0.000220
11 H 2.533658 3.639522 -0.683730 -0.000006 -0.000025 -0.000011
12 C 2.166329 -0.380036 -1.720716 0.000054 -0.000051 -0.000021
13 H 2.658504 0.311637 -3.601202 -0.000011 0.000029 0.000021
14 C 4.205747 -2.211398 -0.777454 -0.000023 -0.000016 -0.000030
15 C 4.615710 -1.599424 2.021693 -0.000016 -0.000019 -0.000001
16 C 4.076882 1.235698 2.244314 -0.000766 0.000686 0.002752
17 H -0.021385 -4.084841 1.200354 0.000019 0.000010 0.000045
18 H -3.198944 -3.473008 0.489704 0.000024 -0.000018 -0.000032
19 H -0.149215 -0.659631 4.203430 0.000021 -0.000037 -0.000014
20 H -3.322336 -0.169478 3.386586 0.000024 0.000032 0.000012
21 H 5.952756 -1.860172 -1.821496 0.000003 -0.000010 0.000008
22 H 3.716768 -4.190165 -1.099190 0.000007 0.000001 -0.000004
23 H 6.516763 -2.085220 2.656951 0.000004 0.000017 -0.000012
24 H 3.306804 -2.676833 3.194873 0.000002 -0.000010 0.000005
25 H 5.797283 2.298020 1.823441 -0.000023 0.000004 0.000074
26 H 3.493340 1.791215 4.134058 0.000800 -0.000701 -0.002982
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1995 0.0053 0.0016 -0.1168 -0.0073 0.0047 -0.0270 0.0002
2 0.0053 0.0292 -0.0040 -0.0079 -0.0354 0.0027 -0.0154 0.0021
3 0.0016 -0.0040 0.0301 0.0054 0.0027 -0.0356 0.0163 -0.0011
4 -0.1168 -0.0079 0.0054 0.3736 0.0133 -0.0148 -0.0537 -0.0423
5 -0.0073 -0.0354 0.0027 0.0133 0.4760 -0.1263 -0.0444 -0.1639
6 0.0047 0.0027 -0.0356 -0.0148 -0.1263 0.5082 0.0504 0.1305
7 -0.0270 -0.0154 0.0163 -0.0537 -0.0444 0.0504 0.0746 0.0431
8 0.0002 0.0021 -0.0011 -0.0423 -0.1639 0.1305 0.0431 0.1725
9 -0.0014 -0.0018 0.0031 0.0479 0.1305 -0.1946 -0.0480 -0.1412
10 -0.0282 0.0196 0.0044 -0.0711 0.0325 0.0049 0.0035 -0.0055
11 -0.0047 0.0060 0.0016 0.0404 -0.1522 -0.0107 0.0047 -0.0156
12 -0.0011 0.0008 -0.0002 0.0056 -0.0081 -0.0720 -0.0085 0.0215
13 0.0011 -0.0007 -0.0001 0.0032 0.0069 0.0144 0.0000 -0.0006
14 -0.0001 0.0010 0.0007 -0.0083 -0.0105 -0.0215 -0.0004 0.0002
15 0.0006 0.0000 0.0002 0.0012 0.0017 0.0003 0.0001 -0.0009
16 -0.0006 0.0011 -0.0008 0.0071 0.0139 -0.0141 -0.0014 0.0036
17 -0.0009 -0.0008 0.0007 -0.0018 -0.0307 0.0249 0.0016 -0.0048
18 0.0009 0.0003 -0.0005 -0.0044 0.0193 -0.0075 -0.0007 0.0003
19 -0.0005 0.0006 -0.0012 0.0068 0.0117 -0.0147 -0.0011 -0.0015
20 -0.0009 -0.0003 0.0001 0.0043 -0.0015 0.0150 0.0004 -0.0014
21 0.0010 0.0007 -0.0009 0.0019 0.0216 -0.0365 -0.0014 -0.0021
22 -0.0273 -0.0082 -0.0201 -0.0678 -0.0080 -0.0278 0.0031 0.0031
23 0.0004 -0.0000 0.0008 -0.0104 -0.0767 -0.0199 0.0070 0.0079
24 0.0031 0.0023 0.0050 -0.0353 -0.0227 -0.1510 -0.0048 -0.0071
25 0.0011 0.0002 0.0007 0.0036 -0.0141 -0.0046 -0.0000 0.0004
26 -0.0005 0.0003 0.0001 0.0001 -0.0031 0.0004 -0.0000 0.0006
27 0.0002 0.0008 0.0010 0.0097 -0.0227 -0.0076 0.0004 0.0009
28 -0.0023 -0.0006 -0.0019 -0.0364 -0.0060 -0.0107 0.0008 0.0011
29 0.0022 -0.0002 0.0004 -0.0030 0.0017 0.0009 0.0007 0.0007
30 -0.0058 -0.0027 -0.0042 -0.0266 -0.0006 0.0047 -0.0012 0.0007
31 0.0006 0.0004 -0.0001 -0.0001 -0.0006 0.0018 -0.0001 0.0002
32 0.0006 0.0002 -0.0002 -0.0020 -0.0005 0.0005 -0.0001 0.0006
33 -0.0003 -0.0001 0.0000 0.0005 -0.0003 0.0002 -0.0004 -0.0001
34 -0.0025 0.0020 0.0003 -0.0381 0.0096 0.0031 0.0009 -0.0009
35 0.0056 -0.0041 -0.0020 0.0249 0.0062 0.0001 0.0011 -0.0006
36 -0.0031 0.0009 -0.0001 -0.0020 0.0009 0.0018 -0.0009 0.0005
37 0.0006 0.0001 -0.0004 -0.0002 -0.0017 0.0008 -0.0001 0.0009
38 0.0002 0.0000 -0.0001 -0.0003 0.0002 -0.0004 0.0004 0.0005
39 -0.0006 -0.0002 0.0002 0.0020 0.0004 -0.0004 0.0000 -0.0010
40 -0.0004 0.0013 0.0002 -0.0056 -0.0030 -0.0006 0.0003 0.0004
41 -0.0024 0.0009 0.0005 -0.0003 -0.0018 -0.0011 -0.0002 -0.0004
42 0.0012 -0.0005 0.0002 -0.0006 0.0005 0.0004 -0.0000 -0.0004
43 -0.0008 -0.0001 0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0003
44 -0.0001 -0.0001 -0.0003 -0.0002 0.0000 0.0005 0.0000 0.0003
45 0.0001 -0.0003 -0.0001 0.0002 0.0006 -0.0001 -0.0000 -0.0002
46 -0.0004 -0.0004 -0.0013 -0.0058 0.0007 0.0028 0.0002 0.0005
47 -0.0009 0.0001 -0.0005 0.0003 0.0004 0.0004 0.0001 -0.0001
48 0.0025 0.0006 0.0009 0.0001 -0.0014 -0.0015 0.0002 0.0001
49 0.0001 0.0006 -0.0003 -0.0009 -0.0016 0.0016 0.0002 -0.0009
50 -0.0000 0.0005 -0.0002 -0.0010 -0.0021 0.0026 0.0005 -0.0006
51 0.0003 -0.0002 0.0001 0.0019 0.0025 -0.0059 -0.0007 0.0015
52 0.0006 0.0013 -0.0005 -0.0008 -0.0004 0.0003 0.0001 0.0001
53 0.0013 0.0001 -0.0000 -0.0017 0.0000 -0.0000 0.0002 0.0001
54 -0.0008 0.0004 -0.0002 0.0005 -0.0007 0.0009 -0.0000 0.0000
55 0.0002 0.0002 -0.0006 -0.0009 -0.0013 0.0017 0.0002 -0.0000
56 -0.0003 0.0001 -0.0002 -0.0016 -0.0053 0.0029 0.0005 0.0008
57 0.0001 -0.0001 0.0005 0.0012 0.0030 -0.0027 -0.0005 -0.0005
58 0.0006 0.0004 -0.0013 -0.0008 -0.0003 0.0005 0.0001 0.0001
59 0.0006 -0.0001 0.0003 -0.0003 0.0008 -0.0008 0.0000 -0.0002
60 -0.0013 -0.0001 -0.0000 0.0018 -0.0000 0.0003 -0.0002 0.0002
61 -0.0004 0.0004 0.0001 -0.0005 -0.0007 -0.0003 -0.0002 -0.0002
62 0.0004 -0.0002 -0.0001 0.0005 0.0006 0.0002 -0.0001 -0.0000
63 -0.0006 0.0003 0.0000 -0.0001 -0.0006 0.0001 0.0001 0.0002
64 0.0001 -0.0001 -0.0000 0.0004 0.0002 0.0002 0.0001 -0.0001
65 -0.0001 0.0002 -0.0000 -0.0005 -0.0004 0.0001 0.0001 0.0005
66 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0001
67 -0.0000 0.0000 -0.0000 0.0003 0.0002 -0.0002 -0.0001 -0.0002
68 0.0003 0.0002 0.0001 -0.0002 -0.0001 -0.0002 0.0001 0.0001
69 -0.0003 0.0001 0.0001 0.0002 -0.0002 -0.0001 -0.0001 -0.0002
70 0.0001 0.0000 -0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0001
71 -0.0000 0.0001 -0.0000 0.0004 0.0000 0.0000 -0.0000 0.0001
72 -0.0000 -0.0000 0.0001 -0.0004 0.0000 -0.0000 0.0000 -0.0002
73 -0.0005 -0.0002 -0.0004 -0.0005 0.0003 0.0007 -0.0002 -0.0003
74 0.0006 0.0000 0.0002 0.0001 0.0001 -0.0005 -0.0001 -0.0001
75 -0.0005 -0.0001 -0.0003 -0.0005 0.0002 0.0007 0.0001 0.0001
76 0.0001 0.0000 0.0001 0.0004 -0.0002 -0.0001 0.0001 0.0000
77 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000
78 0.0001 0.0000 0.0002 0.0006 0.0001 -0.0004 -0.0001 -0.0004
9 10 11 12 13 14 15 16
1 -0.0014 -0.0282 -0.0047 -0.0011 0.0011 -0.0001 0.0006 -0.0006
2 -0.0018 0.0196 0.0060 0.0008 -0.0007 0.0010 0.0000 0.0011
3 0.0031 0.0044 0.0016 -0.0002 -0.0001 0.0007 0.0002 -0.0008
4 0.0479 -0.0711 0.0404 0.0056 0.0032 -0.0083 0.0012 0.0071
5 0.1305 0.0325 -0.1522 -0.0081 0.0069 -0.0105 0.0017 0.0139
6 -0.1946 0.0049 -0.0107 -0.0720 0.0144 -0.0215 0.0003 -0.0141
7 -0.0480 0.0035 0.0047 -0.0085 0.0000 -0.0004 0.0001 -0.0014
8 -0.1412 -0.0055 -0.0156 0.0215 -0.0006 0.0002 -0.0009 0.0036
9 0.2061 -0.0023 -0.0040 0.0053 -0.0004 0.0008 0.0006 0.0012
10 -0.0023 0.4182 0.0486 0.0262 -0.0615 -0.0308 -0.0528 -0.0834
11 -0.0040 0.0486 0.5155 0.1144 -0.0330 -0.1198 -0.1161 -0.0139
12 0.0053 0.0262 0.1144 0.6019 -0.0545 -0.1136 -0.2333 0.0193
13 -0.0004 -0.0615 -0.0330 -0.0545 0.0648 0.0376 0.0544 0.0011
14 0.0008 -0.0308 -0.1198 -0.1136 0.0376 0.1287 0.1255 0.0040
15 0.0006 -0.0528 -0.1161 -0.2333 0.0544 0.1255 0.2501 -0.0043
16 0.0012 -0.0834 -0.0139 0.0193 0.0011 0.0040 -0.0043 0.6014
17 -0.0016 -0.0139 -0.0937 0.0329 0.0046 0.0105 -0.0136 -0.0108
18 -0.0011 0.0189 0.0382 -0.1446 0.0056 0.0128 -0.0182 0.0404
19 -0.0033 -0.0001 0.0086 0.0053 0.0006 -0.0009 0.0011 -0.0783
20 -0.0002 0.0012 0.0063 -0.0058 0.0004 -0.0021 0.0015 -0.0006
21 -0.0048 0.0011 -0.0160 -0.0372 0.0019 0.0027 -0.0037 -0.0012
22 0.0052 0.0085 -0.0002 0.0049 -0.0022 0.0008 -0.0004 0.0009
23 0.0187 -0.0006 -0.0267 -0.0320 0.0026 -0.0052 0.0006 -0.0043
24 -0.0175 0.0037 -0.0252 -0.0179 0.0013 -0.0015 -0.0015 -0.0076
25 0.0006 -0.0018 -0.0018 -0.0023 0.0008 -0.0007 -0.0000 0.0007
26 -0.0009 -0.0004 -0.0005 0.0000 0.0002 -0.0000 -0.0001 -0.0006
27 0.0002 -0.0009 -0.0018 -0.0051 0.0007 -0.0014 0.0001 0.0010
28 0.0008 -0.0048 -0.0211 -0.0185 -0.0052 -0.0006 0.0003 0.0009
29 0.0004 -0.0098 -0.0173 -0.0145 -0.0017 -0.0013 -0.0004 0.0010
30 -0.0008 -0.0098 -0.0082 -0.0046 0.0002 -0.0013 0.0006 -0.0006
31 -0.0009 0.0005 -0.0004 -0.0004 -0.0001 -0.0001 -0.0001 0.0002
32 -0.0011 0.0011 -0.0020 -0.0023 -0.0008 -0.0001 0.0001 0.0001
33 0.0006 0.0004 -0.0022 -0.0013 -0.0007 -0.0004 -0.0002 0.0002
34 -0.0010 -0.1461 -0.0278 -0.0014 -0.0054 -0.0009 -0.0002 -0.0101
35 0.0008 -0.0277 -0.0825 -0.0001 -0.0162 -0.0038 0.0016 -0.0188
36 0.0004 -0.0007 0.0018 -0.0794 -0.0241 -0.0043 0.0008 0.0293
37 -0.0004 -0.0101 -0.0114 0.0293 0.0014 -0.0002 -0.0006 -0.0062
38 -0.0001 -0.0048 -0.0055 0.0131 0.0005 -0.0001 -0.0002 -0.0035
39 0.0007 -0.0009 -0.0003 0.0014 0.0007 0.0003 0.0014 0.0004
40 -0.0005 -0.0216 0.0194 -0.0040 0.0007 -0.0004 -0.0006 0.0010
41 0.0001 -0.0014 0.0112 -0.0067 -0.0012 0.0002 -0.0001 0.0004
42 -0.0001 -0.0000 -0.0009 0.0000 0.0004 -0.0001 -0.0002 0.0006
43 0.0003 -0.0001 0.0014 -0.0008 0.0003 -0.0002 -0.0001 -0.0011
44 -0.0002 -0.0000 -0.0004 -0.0003 -0.0002 -0.0002 -0.0001 0.0003
45 0.0003 0.0000 -0.0000 -0.0006 -0.0001 -0.0001 -0.0001 -0.0007
46 -0.0004 -0.0005 0.0010 0.0006 0.0004 -0.0001 -0.0001 -0.0001
47 -0.0005 0.0003 -0.0019 -0.0008 -0.0007 -0.0003 -0.0001 -0.0004
48 -0.0004 -0.0006 -0.0009 -0.0025 -0.0005 0.0002 0.0002 -0.0005
49 0.0002 0.0070 -0.0073 0.0013 0.0000 0.0003 -0.0005 -0.1615
50 -0.0003 0.0064 -0.0103 0.0030 -0.0000 0.0001 0.0008 0.1241
51 0.0007 -0.0190 0.0202 -0.0058 -0.0001 -0.0004 -0.0004 -0.0445
52 -0.0001 -0.0080 -0.0031 0.0002 0.0005 0.0004 0.0007 -0.2682
53 0.0002 -0.0128 -0.0062 -0.0014 0.0005 0.0009 0.0001 -0.1003
54 -0.0003 0.0289 0.0118 0.0033 -0.0001 -0.0011 0.0010 -0.0247
55 0.0009 -0.0002 0.0002 0.0008 -0.0000 0.0001 0.0005 0.0009
56 0.0013 -0.0003 -0.0020 -0.0018 0.0002 0.0004 -0.0009 -0.0161
57 -0.0007 -0.0010 -0.0011 -0.0019 0.0004 0.0004 -0.0005 -0.0105
58 -0.0001 0.0003 0.0000 0.0001 -0.0000 -0.0000 -0.0002 0.0016
59 0.0001 0.0001 -0.0028 -0.0011 0.0001 0.0005 -0.0004 0.0222
60 0.0001 -0.0001 -0.0028 -0.0019 0.0002 0.0004 -0.0007 0.0163
61 0.0003 -0.0015 0.0041 -0.0007 -0.0001 0.0000 -0.0000 -0.0001
62 0.0001 0.0012 -0.0025 0.0006 0.0001 -0.0000 -0.0000 -0.0001
63 -0.0001 -0.0016 0.0019 0.0006 0.0001 -0.0000 0.0000 0.0001
64 0.0000 0.0007 -0.0005 0.0005 -0.0000 -0.0000 -0.0002 -0.0005
65 -0.0004 -0.0015 0.0005 0.0006 0.0007 0.0001 0.0003 0.0005
66 0.0000 0.0007 -0.0004 0.0012 -0.0001 -0.0001 -0.0002 0.0001
67 0.0002 0.0001 -0.0000 -0.0002 -0.0000 0.0001 0.0001 -0.0002
68 -0.0001 0.0000 0.0002 0.0003 0.0001 0.0000 -0.0000 -0.0001
69 0.0001 0.0001 0.0006 -0.0005 0.0000 0.0000 0.0001 0.0000
70 -0.0001 0.0002 -0.0001 0.0001 -0.0001 -0.0001 -0.0001 -0.0015
71 -0.0002 0.0001 -0.0000 0.0004 0.0001 0.0000 -0.0001 -0.0005
72 0.0001 -0.0001 0.0002 -0.0008 -0.0001 -0.0000 0.0000 -0.0004
73 0.0002 -0.0003 0.0000 -0.0005 0.0001 0.0001 0.0003 -0.0002
74 0.0002 -0.0001 0.0001 -0.0003 0.0000 0.0001 0.0002 0.0000
75 -0.0001 -0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0001 0.0002
76 0.0000 0.0000 -0.0004 -0.0005 -0.0004 -0.0001 -0.0000 0.0001
77 0.0001 -0.0001 0.0003 -0.0001 0.0001 0.0001 0.0002 0.0000
78 0.0005 0.0001 -0.0001 -0.0010 -0.0002 0.0002 0.0005 -0.0000
17 18 19 20 21 22 23 24
1 -0.0009 0.0009 -0.0005 -0.0009 0.0010 -0.0273 0.0004 0.0031
2 -0.0008 0.0003 0.0006 -0.0003 0.0007 -0.0082 -0.0000 0.0023
3 0.0007 -0.0005 -0.0012 0.0001 -0.0009 -0.0201 0.0008 0.0050
4 -0.0018 -0.0044 0.0068 0.0043 0.0019 -0.0678 -0.0104 -0.0353
5 -0.0307 0.0193 0.0117 -0.0015 0.0216 -0.0080 -0.0767 -0.0227
6 0.0249 -0.0075 -0.0147 0.0150 -0.0365 -0.0278 -0.0199 -0.1510
7 0.0016 -0.0007 -0.0011 0.0004 -0.0014 0.0031 0.0070 -0.0048
8 -0.0048 0.0003 -0.0015 -0.0014 -0.0021 0.0031 0.0079 -0.0071
9 -0.0016 -0.0011 -0.0033 -0.0002 -0.0048 0.0052 0.0187 -0.0175
10 -0.0139 0.0189 -0.0001 0.0012 0.0011 0.0085 -0.0006 0.0037
11 -0.0937 0.0382 0.0086 0.0063 -0.0160 -0.0002 -0.0267 -0.0252
12 0.0329 -0.1446 0.0053 -0.0058 -0.0372 0.0049 -0.0320 -0.0179
13 0.0046 0.0056 0.0006 0.0004 0.0019 -0.0022 0.0026 0.0013
14 0.0105 0.0128 -0.0009 -0.0021 0.0027 0.0008 -0.0052 -0.0015
15 -0.0136 -0.0182 0.0011 0.0015 -0.0037 -0.0004 0.0006 -0.0015
16 -0.0108 0.0404 -0.0783 -0.0006 -0.0012 0.0009 -0.0043 -0.0076
17 0.5642 -0.0403 0.0036 -0.1192 -0.0422 0.0009 -0.0398 -0.0107
18 -0.0403 0.4023 0.0027 -0.0465 -0.1074 -0.0014 -0.0005 0.0084
19 0.0036 0.0027 0.6031 -0.0291 0.0177 -0.0832 -0.0173 0.0159
20 -0.1192 -0.0465 -0.0291 0.3919 -0.0185 -0.0161 -0.1366 0.0435
21 -0.0422 -0.1074 0.0177 -0.0185 0.5732 0.0155 0.0391 -0.1024
22 0.0009 -0.0014 -0.0832 -0.0161 0.0155 0.4252 -0.0445 -0.0513
23 -0.0398 -0.0005 -0.0173 -0.1366 0.0391 -0.0445 0.6266 0.0960
24 -0.0107 0.0084 0.0159 0.0435 -0.1024 -0.0513 0.0960 0.4838
25 -0.0020 -0.0002 0.0013 -0.0061 -0.0035 -0.0688 0.0699 0.0306
26 -0.0031 0.0018 0.0057 -0.0168 -0.0111 0.0680 -0.2557 -0.0939
27 0.0030 -0.0025 -0.0052 0.0165 0.0094 0.0285 -0.0915 -0.0900
28 0.0001 -0.0001 -0.0097 -0.0079 0.0063 -0.1483 0.0022 0.0249
29 0.0007 -0.0004 -0.0273 0.0006 0.0059 0.0013 -0.0790 0.0026
30 -0.0002 0.0004 0.0223 0.0035 -0.0059 0.0250 0.0007 -0.0807
31 0.0008 0.0000 -0.0065 0.0016 0.0005 -0.0097 -0.0285 0.0150
32 0.0004 -0.0003 -0.0003 0.0011 -0.0001 0.0010 0.0018 -0.0007
33 -0.0001 -0.0003 0.0034 -0.0007 -0.0002 0.0040 0.0111 -0.0063
34 -0.0057 0.0082 0.0009 0.0001 -0.0001 -0.0072 0.0218 0.0191
35 -0.0056 0.0038 0.0005 0.0004 -0.0001 0.0113 -0.0064 -0.0082
36 0.0076 0.0007 -0.0010 -0.0004 0.0008 0.0094 -0.0146 -0.0131
37 -0.0010 -0.0018 0.0003 -0.0001 -0.0008 0.0006 0.0007 0.0005
38 -0.0005 -0.0007 -0.0002 -0.0004 -0.0001 -0.0003 -0.0020 -0.0023
39 0.0001 0.0011 -0.0001 -0.0002 0.0004 -0.0008 -0.0024 -0.0014
40 0.0014 -0.0009 -0.0002 0.0004 0.0004 -0.0005 -0.0006 -0.0008
41 0.0011 0.0001 0.0005 -0.0002 0.0005 0.0007 -0.0027 -0.0008
42 -0.0009 0.0004 0.0003 -0.0005 -0.0003 -0.0002 -0.0007 -0.0017
43 -0.0004 0.0003 -0.0012 -0.0003 0.0004 0.0000 0.0006 -0.0015
44 0.0007 -0.0001 0.0006 0.0002 -0.0002 0.0001 -0.0006 -0.0001
45 -0.0003 0.0002 -0.0004 -0.0001 0.0008 0.0000 -0.0003 -0.0004
46 -0.0005 -0.0003 0.0010 0.0007 -0.0014 -0.0210 0.0008 -0.0210
47 -0.0003 -0.0005 -0.0006 0.0003 -0.0010 -0.0006 -0.0008 -0.0002
48 0.0004 -0.0003 -0.0004 0.0002 0.0011 0.0005 -0.0051 0.0112
49 0.1279 -0.0456 -0.0002 -0.0015 0.0016 -0.0002 -0.0007 -0.0000
50 -0.1825 0.0480 0.0129 -0.0129 0.0059 0.0011 -0.0023 -0.0010
51 0.0493 -0.0625 0.0151 -0.0145 0.0048 0.0003 -0.0018 -0.0016
52 -0.1026 -0.0236 0.0031 0.0025 -0.0002 0.0003 0.0000 0.0002
53 -0.0930 -0.0089 -0.0185 -0.0107 -0.0029 0.0003 -0.0025 -0.0029
54 -0.0092 -0.0472 -0.0193 -0.0103 -0.0038 0.0000 -0.0012 -0.0023
55 -0.0017 0.0029 -0.1540 0.0229 -0.1325 0.0062 -0.0000 0.0072
56 0.0027 -0.0172 0.0223 -0.0496 0.0275 0.0176 -0.0022 0.0203
57 0.0033 -0.0118 -0.1286 0.0263 -0.2027 -0.0081 0.0016 -0.0132
58 0.0002 -0.0017 -0.2780 0.0277 0.0922 -0.0075 -0.0002 0.0026
59 -0.0046 -0.0101 0.0286 -0.0476 -0.0096 -0.0278 0.0033 0.0095
60 -0.0028 -0.0083 0.0898 -0.0094 -0.0829 0.0166 -0.0021 -0.0067
61 0.0006 -0.0005 -0.0002 0.0002 -0.0000 -0.0003 0.0005 -0.0001
62 -0.0003 0.0004 -0.0001 0.0002 0.0000 0.0000 0.0001 0.0000
63 0.0000 -0.0002 0.0000 -0.0001 -0.0004 0.0001 -0.0002 0.0001
64 0.0005 0.0000 0.0001 0.0001 -0.0000 -0.0000 0.0005 0.0004
65 -0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0010 0.0001
66 -0.0008 0.0003 0.0000 -0.0001 -0.0004 0.0001 0.0001 0.0003
67 -0.0000 0.0001 -0.0002 -0.0001 0.0001 0.0001 0.0003 -0.0000
68 -0.0004 0.0001 -0.0000 -0.0001 0.0001 -0.0001 -0.0004 0.0007
69 0.0001 -0.0001 0.0001 0.0001 -0.0004 -0.0000 0.0004 0.0000
70 -0.0000 -0.0005 -0.0015 0.0004 -0.0001 0.0002 -0.0001 0.0001
71 0.0003 0.0002 0.0004 -0.0003 0.0009 0.0001 -0.0007 0.0003
72 0.0009 -0.0004 0.0004 0.0003 0.0001 -0.0001 0.0004 -0.0001
73 0.0000 -0.0002 -0.0000 0.0004 -0.0006 -0.0013 0.0000 -0.0041
74 -0.0004 -0.0001 -0.0001 -0.0001 -0.0000 0.0013 0.0010 0.0013
75 0.0001 0.0001 0.0001 0.0004 -0.0004 -0.0013 0.0000 -0.0030
76 0.0000 -0.0001 -0.0004 -0.0001 -0.0004 0.0007 -0.0005 0.0007
77 -0.0003 -0.0001 -0.0002 0.0001 -0.0009 -0.0005 0.0012 -0.0005
78 0.0000 -0.0002 -0.0005 0.0001 0.0001 0.0015 0.0005 0.0005
25 26 27 28 29 30 31 32
1 0.0011 -0.0005 0.0002 -0.0023 0.0022 -0.0058 0.0006 0.0006
2 0.0002 0.0003 0.0008 -0.0006 -0.0002 -0.0027 0.0004 0.0002
3 0.0007 0.0001 0.0010 -0.0019 0.0004 -0.0042 -0.0001 -0.0002
4 0.0036 0.0001 0.0097 -0.0364 -0.0030 -0.0266 -0.0001 -0.0020
5 -0.0141 -0.0031 -0.0227 -0.0060 0.0017 -0.0006 -0.0006 -0.0005
6 -0.0046 0.0004 -0.0076 -0.0107 0.0009 0.0047 0.0018 0.0005
7 -0.0000 -0.0000 0.0004 0.0008 0.0007 -0.0012 -0.0001 -0.0001
8 0.0004 0.0006 0.0009 0.0011 0.0007 0.0007 0.0002 0.0006
9 0.0006 -0.0009 0.0002 0.0008 0.0004 -0.0008 -0.0009 -0.0011
10 -0.0018 -0.0004 -0.0009 -0.0048 -0.0098 -0.0098 0.0005 0.0011
11 -0.0018 -0.0005 -0.0018 -0.0211 -0.0173 -0.0082 -0.0004 -0.0020
12 -0.0023 0.0000 -0.0051 -0.0185 -0.0145 -0.0046 -0.0004 -0.0023
13 0.0008 0.0002 0.0007 -0.0052 -0.0017 0.0002 -0.0001 -0.0008
14 -0.0007 -0.0000 -0.0014 -0.0006 -0.0013 -0.0013 -0.0001 -0.0001
15 -0.0000 -0.0001 0.0001 0.0003 -0.0004 0.0006 -0.0001 0.0001
16 0.0007 -0.0006 0.0010 0.0009 0.0010 -0.0006 0.0002 0.0001
17 -0.0020 -0.0031 0.0030 0.0001 0.0007 -0.0002 0.0008 0.0004
18 -0.0002 0.0018 -0.0025 -0.0001 -0.0004 0.0004 0.0000 -0.0003
19 0.0013 0.0057 -0.0052 -0.0097 -0.0273 0.0223 -0.0065 -0.0003
20 -0.0061 -0.0168 0.0165 -0.0079 0.0006 0.0035 0.0016 0.0011
21 -0.0035 -0.0111 0.0094 0.0063 0.0059 -0.0059 0.0005 -0.0001
22 -0.0688 0.0680 0.0285 -0.1483 0.0013 0.0250 -0.0097 0.0010
23 0.0699 -0.2557 -0.0915 0.0022 -0.0790 0.0007 -0.0285 0.0018
24 0.0306 -0.0939 -0.0900 0.0249 0.0026 -0.0807 0.0150 -0.0007
25 0.0728 -0.0716 -0.0356 -0.0070 0.0259 0.0128 0.0014 -0.0008
26 -0.0716 0.2751 0.1017 -0.0001 0.0016 0.0015 0.0007 0.0014
27 -0.0356 0.1017 0.0958 0.0010 -0.0038 -0.0029 0.0002 0.0001
28 -0.0070 -0.0001 0.0010 0.4823 0.0291 0.0204 -0.0583 -0.0511
29 0.0259 0.0016 -0.0038 0.0291 0.5606 -0.0861 -0.0518 -0.2457
30 0.0128 0.0015 -0.0029 0.0204 -0.0861 0.4445 0.0263 0.1029
31 0.0014 0.0007 0.0002 -0.0583 -0.0518 0.0263 0.0718 0.0541
32 -0.0008 0.0014 0.0001 -0.0511 -0.2457 0.1029 0.0541 0.2638
33 -0.0003 -0.0004 -0.0000 0.0257 0.1030 -0.0969 -0.0265 -0.1097
34 -0.0052 -0.0004 0.0005 -0.0671 -0.0034 0.0038 0.0001 -0.0053
35 -0.0002 0.0004 -0.0014 -0.0009 -0.1046 -0.0250 0.0018 -0.0180
36 0.0016 -0.0005 -0.0010 0.0062 -0.0274 -0.0972 -0.0022 0.0081
37 -0.0002 0.0001 0.0001 -0.0003 0.0013 -0.0006 0.0010 0.0004
38 0.0008 -0.0001 -0.0003 0.0070 0.0063 -0.0221 0.0001 0.0019
39 0.0007 0.0002 -0.0001 0.0047 0.0064 -0.0151 -0.0004 -0.0004
40 0.0003 0.0001 0.0001 -0.0002 0.0100 0.0045 -0.0005 -0.0000
41 0.0006 0.0002 0.0001 0.0160 -0.0266 -0.0042 0.0001 -0.0020
42 0.0007 -0.0001 -0.0003 0.0076 -0.0071 0.0056 -0.0001 -0.0003
43 0.0003 0.0001 0.0002 -0.0077 0.0247 -0.0084 -0.0022 0.0013
44 0.0001 -0.0002 -0.0001 0.0143 -0.0142 0.0117 0.0008 -0.0007
45 0.0002 -0.0001 -0.0002 -0.0047 0.0152 -0.0036 -0.0024 -0.0001
46 0.0006 0.0007 0.0004 -0.1220 0.0143 -0.0476 0.0016 -0.0007
47 -0.0002 -0.0002 -0.0000 0.0109 -0.0755 0.0195 0.0192 -0.0038
48 0.0013 0.0001 0.0003 -0.0418 0.0171 -0.1230 -0.0104 0.0027
49 -0.0000 -0.0004 -0.0000 0.0000 0.0002 -0.0001 -0.0001 -0.0002
50 -0.0004 -0.0006 0.0005 0.0002 -0.0005 0.0001 -0.0001 0.0002
51 -0.0001 -0.0007 0.0005 0.0002 0.0001 0.0001 -0.0001 -0.0001
52 -0.0000 0.0003 -0.0000 0.0001 0.0002 0.0001 0.0001 0.0002
53 -0.0002 -0.0007 0.0005 0.0004 0.0004 -0.0000 0.0000 0.0002
54 -0.0001 -0.0003 0.0004 0.0002 -0.0002 -0.0003 -0.0001 0.0001
55 -0.0000 0.0004 -0.0003 0.0001 0.0008 0.0000 0.0001 -0.0002
56 0.0002 -0.0004 -0.0004 0.0008 0.0017 -0.0010 0.0004 0.0001
57 -0.0000 0.0008 0.0000 -0.0016 -0.0001 0.0001 -0.0001 -0.0001
58 0.0006 -0.0008 -0.0003 0.0002 -0.0024 0.0007 -0.0005 0.0004
59 0.0000 0.0009 -0.0011 -0.0002 -0.0045 0.0039 -0.0017 -0.0002
60 -0.0006 0.0000 0.0009 -0.0008 0.0033 -0.0017 0.0009 -0.0002
61 0.0001 -0.0003 -0.0001 -0.0008 0.0005 -0.0003 -0.0001 0.0002
62 0.0000 -0.0001 -0.0001 0.0000 -0.0004 0.0004 0.0001 -0.0003
63 -0.0001 0.0002 0.0001 -0.0001 -0.0002 -0.0000 0.0001 -0.0001
64 -0.0004 -0.0000 0.0001 -0.0021 0.0029 -0.0010 -0.0001 0.0006
65 0.0001 0.0006 0.0002 0.0010 -0.0016 0.0008 0.0002 -0.0002
66 -0.0001 0.0001 0.0001 -0.0013 0.0004 -0.0019 0.0001 0.0001
67 -0.0000 -0.0001 -0.0001 0.0010 0.0006 0.0001 -0.0003 -0.0002
68 -0.0000 0.0001 0.0000 0.0010 -0.0053 -0.0004 0.0009 -0.0003
69 -0.0001 -0.0001 0.0000 -0.0005 -0.0009 -0.0015 0.0001 0.0000
70 -0.0001 0.0001 0.0001 -0.0002 -0.0007 0.0002 0.0001 0.0002
71 0.0000 0.0000 -0.0000 -0.0002 -0.0003 -0.0001 0.0003 0.0002
72 -0.0001 -0.0000 0.0000 0.0000 0.0007 -0.0001 -0.0001 -0.0000
73 -0.0001 -0.0000 -0.0000 -0.0201 -0.0092 0.0048 0.0013 0.0007
74 -0.0001 0.0000 -0.0000 0.0080 0.0026 -0.0005 0.0009 0.0014
75 -0.0002 0.0000 -0.0000 -0.0208 -0.0095 0.0037 -0.0003 -0.0002
76 -0.0000 0.0002 0.0000 0.0075 -0.0075 -0.0201 -0.0004 0.0004
77 -0.0000 -0.0001 -0.0000 -0.0026 0.0012 0.0071 0.0003 -0.0002
78 -0.0007 0.0003 0.0001 0.0048 -0.0052 -0.0177 -0.0008 0.0003
33 34 35 36 37 38 39 40
1 -0.0003 -0.0025 0.0056 -0.0031 0.0006 0.0002 -0.0006 -0.0004
2 -0.0001 0.0020 -0.0041 0.0009 0.0001 0.0000 -0.0002 0.0013
3 0.0000 0.0003 -0.0020 -0.0001 -0.0004 -0.0001 0.0002 0.0002
4 0.0005 -0.0381 0.0249 -0.0020 -0.0002 -0.0003 0.0020 -0.0056
5 -0.0003 0.0096 0.0062 0.0009 -0.0017 0.0002 0.0004 -0.0030
6 0.0002 0.0031 0.0001 0.0018 0.0008 -0.0004 -0.0004 -0.0006
7 -0.0004 0.0009 0.0011 -0.0009 -0.0001 0.0004 0.0000 0.0003
8 -0.0001 -0.0009 -0.0006 0.0005 0.0009 0.0005 -0.0010 0.0004
9 0.0006 -0.0010 0.0008 0.0004 -0.0004 -0.0001 0.0007 -0.0005
10 0.0004 -0.1461 -0.0277 -0.0007 -0.0101 -0.0048 -0.0009 -0.0216
11 -0.0022 -0.0278 -0.0825 0.0018 -0.0114 -0.0055 -0.0003 0.0194
12 -0.0013 -0.0014 -0.0001 -0.0794 0.0293 0.0131 0.0014 -0.0040
13 -0.0007 -0.0054 -0.0162 -0.0241 0.0014 0.0005 0.0007 0.0007
14 -0.0004 -0.0009 -0.0038 -0.0043 -0.0002 -0.0001 0.0003 -0.0004
15 -0.0002 -0.0002 0.0016 0.0008 -0.0006 -0.0002 0.0014 -0.0006
16 0.0002 -0.0101 -0.0188 0.0293 -0.0062 -0.0035 0.0004 0.0010
17 -0.0001 -0.0057 -0.0056 0.0076 -0.0010 -0.0005 0.0001 0.0014
18 -0.0003 0.0082 0.0038 0.0007 -0.0018 -0.0007 0.0011 -0.0009
19 0.0034 0.0009 0.0005 -0.0010 0.0003 -0.0002 -0.0001 -0.0002
20 -0.0007 0.0001 0.0004 -0.0004 -0.0001 -0.0004 -0.0002 0.0004
21 -0.0002 -0.0001 -0.0001 0.0008 -0.0008 -0.0001 0.0004 0.0004
22 0.0040 -0.0072 0.0113 0.0094 0.0006 -0.0003 -0.0008 -0.0005
23 0.0111 0.0218 -0.0064 -0.0146 0.0007 -0.0020 -0.0024 -0.0006
24 -0.0063 0.0191 -0.0082 -0.0131 0.0005 -0.0023 -0.0014 -0.0008
25 -0.0003 -0.0052 -0.0002 0.0016 -0.0002 0.0008 0.0007 0.0003
26 -0.0004 -0.0004 0.0004 -0.0005 0.0001 -0.0001 0.0002 0.0001
27 -0.0000 0.0005 -0.0014 -0.0010 0.0001 -0.0003 -0.0001 0.0001
28 0.0257 -0.0671 -0.0009 0.0062 -0.0003 0.0070 0.0047 -0.0002
29 0.1030 -0.0034 -0.1046 -0.0274 0.0013 0.0063 0.0064 0.0100
30 -0.0969 0.0038 -0.0250 -0.0972 -0.0006 -0.0221 -0.0151 0.0045
31 -0.0265 0.0001 0.0018 -0.0022 0.0010 0.0001 -0.0004 -0.0005
32 -0.1097 -0.0053 -0.0180 0.0081 0.0004 0.0019 -0.0004 -0.0000
33 0.1081 -0.0058 -0.0193 0.0080 -0.0003 0.0002 0.0018 -0.0006
34 -0.0058 0.4861 -0.0188 -0.0269 -0.0608 -0.0212 0.0584 -0.1241
35 -0.0193 -0.0188 0.4221 -0.0700 -0.0216 -0.0744 0.0817 0.0441
36 0.0080 -0.0269 -0.0700 0.5791 0.0591 0.0818 -0.2656 -0.0229
37 -0.0003 -0.0608 -0.0216 0.0591 0.0744 0.0220 -0.0614 0.0020
38 0.0002 -0.0212 -0.0744 0.0818 0.0220 0.0840 -0.0875 -0.0029
39 0.0018 0.0584 0.0817 -0.2656 -0.0614 -0.0875 0.2852 0.0013
40 -0.0006 -0.1241 0.0441 -0.0229 0.0020 -0.0029 0.0013 0.5209
41 -0.0017 0.0388 -0.1139 0.0231 0.0081 -0.0069 0.0035 0.0443
42 -0.0014 -0.0187 0.0259 -0.0825 -0.0209 0.0202 -0.0076 -0.0627
43 -0.0023 -0.0064 0.0044 -0.0257 -0.0023 0.0022 -0.0017 -0.0782
44 -0.0004 0.0020 -0.0001 0.0123 0.0023 -0.0028 0.0002 -0.0083
45 -0.0029 -0.0148 0.0094 -0.0191 -0.0011 -0.0000 -0.0007 -0.0083
46 0.0027 0.0012 -0.0056 -0.0079 -0.0006 0.0008 0.0000 0.0020
47 0.0208 -0.0092 0.0030 -0.0117 0.0001 -0.0017 -0.0003 -0.0007
48 -0.0103 -0.0135 -0.0089 -0.0254 -0.0000 -0.0017 -0.0018 -0.0013
49 0.0001 0.0001 -0.0001 -0.0008 0.0001 0.0001 0.0002 -0.0006
50 -0.0000 0.0014 0.0000 0.0002 0.0000 0.0002 -0.0001 -0.0004
51 0.0001 -0.0010 -0.0009 0.0017 -0.0004 -0.0003 0.0002 0.0004
52 -0.0001 0.0002 -0.0005 0.0026 -0.0005 -0.0002 -0.0004 0.0003
53 -0.0001 0.0007 -0.0008 0.0029 -0.0007 -0.0002 -0.0002 0.0001
54 0.0001 0.0002 0.0034 -0.0053 0.0018 0.0009 -0.0002 -0.0005
55 -0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0001 0.0002 0.0003
56 -0.0003 -0.0002 0.0001 0.0000 0.0001 0.0001 -0.0001 -0.0001
57 0.0003 -0.0002 0.0000 -0.0006 0.0001 -0.0000 0.0002 -0.0000
58 0.0001 0.0001 -0.0001 -0.0001 0.0001 0.0001 -0.0002 -0.0001
59 0.0009 -0.0002 -0.0004 -0.0002 0.0001 0.0001 0.0001 0.0001
60 -0.0002 -0.0004 0.0001 0.0004 -0.0000 -0.0000 0.0002 -0.0002
61 0.0002 -0.0207 -0.0045 0.0092 0.0013 -0.0004 -0.0006 -0.2332
62 -0.0001 0.0190 0.0030 -0.0083 0.0002 0.0015 -0.0003 -0.0414
63 0.0001 -0.0116 -0.0011 0.0038 -0.0009 -0.0007 0.0014 0.1130
64 0.0005 0.0065 0.0216 0.0052 -0.0004 0.0006 -0.0005 -0.0623
65 -0.0005 -0.0034 -0.0163 -0.0027 0.0008 -0.0011 0.0004 -0.0631
66 0.0002 0.0030 0.0104 0.0009 -0.0005 0.0005 -0.0003 -0.0097
67 0.0001 0.0010 -0.0001 -0.0003 -0.0002 -0.0001 0.0002 -0.0018
68 0.0009 0.0005 -0.0017 -0.0014 -0.0002 0.0004 -0.0001 -0.0080
69 0.0003 -0.0008 -0.0009 -0.0051 -0.0009 0.0007 -0.0004 -0.0279
70 -0.0002 -0.0003 -0.0001 0.0007 0.0001 0.0001 -0.0002 0.0031
71 -0.0000 -0.0001 -0.0000 0.0007 0.0000 0.0001 -0.0000 0.0066
72 0.0001 0.0002 -0.0001 -0.0004 -0.0003 -0.0000 0.0002 0.0223
73 0.0003 -0.0008 0.0002 -0.0005 -0.0001 -0.0002 -0.0001 -0.0002
74 -0.0006 0.0001 -0.0000 -0.0003 -0.0001 0.0001 -0.0001 -0.0002
75 0.0016 -0.0000 0.0004 -0.0005 -0.0001 -0.0002 -0.0003 0.0000
76 -0.0006 -0.0021 0.0005 -0.0030 -0.0000 -0.0005 -0.0006 -0.0006
77 0.0004 0.0011 -0.0017 0.0003 -0.0002 0.0002 -0.0000 0.0005
78 -0.0012 -0.0012 0.0009 -0.0019 -0.0001 -0.0005 -0.0002 -0.0010
41 42 43 44 45 46 47 48
1 -0.0024 0.0012 -0.0008 -0.0001 0.0001 -0.0004 -0.0009 0.0025
2 0.0009 -0.0005 -0.0001 -0.0001 -0.0003 -0.0004 0.0001 0.0006
3 0.0005 0.0002 0.0001 -0.0003 -0.0001 -0.0013 -0.0005 0.0009
4 -0.0003 -0.0006 -0.0001 -0.0002 0.0002 -0.0058 0.0003 0.0001
5 -0.0018 0.0005 -0.0001 0.0000 0.0006 0.0007 0.0004 -0.0014
6 -0.0011 0.0004 0.0001 0.0005 -0.0001 0.0028 0.0004 -0.0015
7 -0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0002 0.0001 0.0002
8 -0.0004 -0.0004 -0.0003 0.0003 -0.0002 0.0005 -0.0001 0.0001
9 0.0001 -0.0001 0.0003 -0.0002 0.0003 -0.0004 -0.0005 -0.0004
10 -0.0014 -0.0000 -0.0001 -0.0000 0.0000 -0.0005 0.0003 -0.0006
11 0.0112 -0.0009 0.0014 -0.0004 -0.0000 0.0010 -0.0019 -0.0009
12 -0.0067 0.0000 -0.0008 -0.0003 -0.0006 0.0006 -0.0008 -0.0025
13 -0.0012 0.0004 0.0003 -0.0002 -0.0001 0.0004 -0.0007 -0.0005
14 0.0002 -0.0001 -0.0002 -0.0002 -0.0001 -0.0001 -0.0003 0.0002
15 -0.0001 -0.0002 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 0.0002
16 0.0004 0.0006 -0.0011 0.0003 -0.0007 -0.0001 -0.0004 -0.0005
17 0.0011 -0.0009 -0.0004 0.0007 -0.0003 -0.0005 -0.0003 0.0004
18 0.0001 0.0004 0.0003 -0.0001 0.0002 -0.0003 -0.0005 -0.0003
19 0.0005 0.0003 -0.0012 0.0006 -0.0004 0.0010 -0.0006 -0.0004
20 -0.0002 -0.0005 -0.0003 0.0002 -0.0001 0.0007 0.0003 0.0002
21 0.0005 -0.0003 0.0004 -0.0002 0.0008 -0.0014 -0.0010 0.0011
22 0.0007 -0.0002 0.0000 0.0001 0.0000 -0.0210 -0.0006 0.0005
23 -0.0027 -0.0007 0.0006 -0.0006 -0.0003 0.0008 -0.0008 -0.0051
24 -0.0008 -0.0017 -0.0015 -0.0001 -0.0004 -0.0210 -0.0002 0.0112
25 0.0006 0.0007 0.0003 0.0001 0.0002 0.0006 -0.0002 0.0013
26 0.0002 -0.0001 0.0001 -0.0002 -0.0001 0.0007 -0.0002 0.0001
27 0.0001 -0.0003 0.0002 -0.0001 -0.0002 0.0004 -0.0000 0.0003
28 0.0160 0.0076 -0.0077 0.0143 -0.0047 -0.1220 0.0109 -0.0418
29 -0.0266 -0.0071 0.0247 -0.0142 0.0152 0.0143 -0.0755 0.0171
30 -0.0042 0.0056 -0.0084 0.0117 -0.0036 -0.0476 0.0195 -0.1230
31 0.0001 -0.0001 -0.0022 0.0008 -0.0024 0.0016 0.0192 -0.0104
32 -0.0020 -0.0003 0.0013 -0.0007 -0.0001 -0.0007 -0.0038 0.0027
33 -0.0017 -0.0014 -0.0023 -0.0004 -0.0029 0.0027 0.0208 -0.0103
34 0.0388 -0.0187 -0.0064 0.0020 -0.0148 0.0012 -0.0092 -0.0135
35 -0.1139 0.0259 0.0044 -0.0001 0.0094 -0.0056 0.0030 -0.0089
36 0.0231 -0.0825 -0.0257 0.0123 -0.0191 -0.0079 -0.0117 -0.0254
37 0.0081 -0.0209 -0.0023 0.0023 -0.0011 -0.0006 0.0001 -0.0000
38 -0.0069 0.0202 0.0022 -0.0028 -0.0000 0.0008 -0.0017 -0.0017
39 0.0035 -0.0076 -0.0017 0.0002 -0.0007 0.0000 -0.0003 -0.0018
40 0.0443 -0.0627 -0.0782 -0.0083 -0.0083 0.0020 -0.0007 -0.0013
41 0.5806 0.0268 -0.0038 -0.0754 -0.0185 0.0034 -0.0176 -0.0313
42 0.0268 0.4627 -0.0084 -0.0210 -0.1735 0.0016 -0.0165 -0.0118
43 -0.0038 -0.0084 0.6113 0.0046 0.0033 -0.0799 0.0136 0.0029
44 -0.0754 -0.0210 0.0046 0.4749 -0.0733 0.0139 -0.1756 -0.0043
45 -0.0185 -0.1735 0.0033 -0.0733 0.4943 0.0071 -0.0065 -0.0715
46 0.0034 0.0016 -0.0799 0.0139 0.0071 0.5201 0.0567 -0.0557
47 -0.0176 -0.0165 0.0136 -0.1756 -0.0065 0.0567 0.4765 0.0409
48 -0.0313 -0.0118 0.0029 -0.0043 -0.0715 -0.0557 0.0409 0.5676
49 -0.0005 0.0001 -0.0012 -0.0004 -0.0001 0.0003 0.0000 -0.0001
50 0.0001 0.0001 -0.0006 -0.0006 0.0004 0.0000 -0.0003 -0.0001
51 0.0010 0.0003 -0.0003 -0.0004 0.0004 0.0001 0.0000 -0.0001
52 -0.0004 0.0001 -0.0002 -0.0001 -0.0000 -0.0001 -0.0001 -0.0000
53 -0.0001 0.0000 -0.0000 -0.0003 0.0004 0.0002 -0.0002 -0.0001
54 0.0000 -0.0002 -0.0001 0.0000 -0.0002 -0.0002 -0.0000 0.0000
55 0.0001 -0.0000 -0.0013 0.0001 0.0004 -0.0006 -0.0000 0.0005
56 -0.0001 0.0000 0.0004 0.0005 -0.0005 -0.0005 0.0005 0.0010
57 -0.0001 -0.0003 0.0005 0.0003 -0.0006 0.0004 0.0001 -0.0000
58 0.0001 0.0001 -0.0003 0.0000 0.0001 0.0003 -0.0000 0.0004
59 0.0000 -0.0000 0.0001 -0.0002 0.0000 0.0005 -0.0002 0.0001
60 -0.0001 -0.0002 -0.0000 0.0004 -0.0004 -0.0002 0.0000 -0.0001
61 -0.0410 0.1124 0.0054 0.0012 -0.0035 -0.0002 0.0002 0.0004
62 -0.0572 0.0214 0.0059 0.0011 -0.0023 -0.0001 0.0004 0.0002
63 0.0214 -0.1100 0.0264 0.0081 -0.0204 0.0002 0.0007 0.0003
64 -0.0648 -0.0107 -0.0019 -0.0040 -0.0002 -0.0007 0.0012 -0.0013
65 -0.2888 -0.0378 -0.0010 -0.0030 0.0002 0.0009 -0.0002 -0.0008
66 -0.0354 -0.0509 -0.0066 -0.0300 -0.0032 -0.0004 -0.0011 -0.0057
67 0.0001 0.0008 -0.2772 0.0559 -0.0737 -0.0031 -0.0006 -0.0005
68 0.0017 -0.0020 0.0534 -0.0593 0.0173 0.0286 -0.0065 0.0107
69 0.0084 -0.0086 -0.0708 0.0174 -0.0690 0.0043 -0.0006 0.0009
70 0.0032 -0.0017 -0.1584 -0.0877 0.0951 0.0043 0.0023 -0.0041
71 0.0035 -0.0065 -0.0867 -0.1162 0.0795 -0.0226 -0.0190 0.0160
72 0.0141 -0.0195 0.0941 0.0795 -0.1299 -0.0034 -0.0038 0.0019
73 -0.0004 -0.0002 0.0065 0.0044 -0.0018 -0.2278 -0.1122 0.0479
74 0.0005 0.0008 -0.0262 -0.0202 0.0098 -0.1128 -0.1128 0.0256
75 0.0002 0.0003 -0.0022 0.0004 -0.0002 0.0485 0.0256 -0.0599
76 0.0013 -0.0013 -0.0023 0.0008 0.0051 -0.0689 0.0214 0.0732
77 -0.0059 -0.0004 0.0079 -0.0067 -0.0290 0.0201 -0.0628 -0.0614
78 -0.0001 -0.0001 0.0000 0.0008 0.0010 0.0716 -0.0639 -0.2703
49 50 51 52 53 54 55 56
1 0.0001 -0.0000 0.0003 0.0006 0.0013 -0.0008 0.0002 -0.0003
2 0.0006 0.0005 -0.0002 0.0013 0.0001 0.0004 0.0002 0.0001
3 -0.0003 -0.0002 0.0001 -0.0005 -0.0000 -0.0002 -0.0006 -0.0002
4 -0.0009 -0.0010 0.0019 -0.0008 -0.0017 0.0005 -0.0009 -0.0016
5 -0.0016 -0.0021 0.0025 -0.0004 0.0000 -0.0007 -0.0013 -0.0053
6 0.0016 0.0026 -0.0059 0.0003 -0.0000 0.0009 0.0017 0.0029
7 0.0002 0.0005 -0.0007 0.0001 0.0002 -0.0000 0.0002 0.0005
8 -0.0009 -0.0006 0.0015 0.0001 0.0001 0.0000 -0.0000 0.0008
9 0.0002 -0.0003 0.0007 -0.0001 0.0002 -0.0003 0.0009 0.0013
10 0.0070 0.0064 -0.0190 -0.0080 -0.0128 0.0289 -0.0002 -0.0003
11 -0.0073 -0.0103 0.0202 -0.0031 -0.0062 0.0118 0.0002 -0.0020
12 0.0013 0.0030 -0.0058 0.0002 -0.0014 0.0033 0.0008 -0.0018
13 0.0000 -0.0000 -0.0001 0.0005 0.0005 -0.0001 -0.0000 0.0002
14 0.0003 0.0001 -0.0004 0.0004 0.0009 -0.0011 0.0001 0.0004
15 -0.0005 0.0008 -0.0004 0.0007 0.0001 0.0010 0.0005 -0.0009
16 -0.1615 0.1241 -0.0445 -0.2682 -0.1003 -0.0247 0.0009 -0.0161
17 0.1279 -0.1825 0.0493 -0.1026 -0.0930 -0.0092 -0.0017 0.0027
18 -0.0456 0.0480 -0.0625 -0.0236 -0.0089 -0.0472 0.0029 -0.0172
19 -0.0002 0.0129 0.0151 0.0031 -0.0185 -0.0193 -0.1540 0.0223
20 -0.0015 -0.0129 -0.0145 0.0025 -0.0107 -0.0103 0.0229 -0.0496
21 0.0016 0.0059 0.0048 -0.0002 -0.0029 -0.0038 -0.1325 0.0275
22 -0.0002 0.0011 0.0003 0.0003 0.0003 0.0000 0.0062 0.0176
23 -0.0007 -0.0023 -0.0018 0.0000 -0.0025 -0.0012 -0.0000 -0.0022
24 -0.0000 -0.0010 -0.0016 0.0002 -0.0029 -0.0023 0.0072 0.0203
25 -0.0000 -0.0004 -0.0001 -0.0000 -0.0002 -0.0001 -0.0000 0.0002
26 -0.0004 -0.0006 -0.0007 0.0003 -0.0007 -0.0003 0.0004 -0.0004
27 -0.0000 0.0005 0.0005 -0.0000 0.0005 0.0004 -0.0003 -0.0004
28 0.0000 0.0002 0.0002 0.0001 0.0004 0.0002 0.0001 0.0008
29 0.0002 -0.0005 0.0001 0.0002 0.0004 -0.0002 0.0008 0.0017
30 -0.0001 0.0001 0.0001 0.0001 -0.0000 -0.0003 0.0000 -0.0010
31 -0.0001 -0.0001 -0.0001 0.0001 0.0000 -0.0001 0.0001 0.0004
32 -0.0002 0.0002 -0.0001 0.0002 0.0002 0.0001 -0.0002 0.0001
33 0.0001 -0.0000 0.0001 -0.0001 -0.0001 0.0001 -0.0000 -0.0003
34 0.0001 0.0014 -0.0010 0.0002 0.0007 0.0002 0.0000 -0.0002
35 -0.0001 0.0000 -0.0009 -0.0005 -0.0008 0.0034 0.0000 0.0001
36 -0.0008 0.0002 0.0017 0.0026 0.0029 -0.0053 -0.0002 0.0000
37 0.0001 0.0000 -0.0004 -0.0005 -0.0007 0.0018 -0.0001 0.0001
38 0.0001 0.0002 -0.0003 -0.0002 -0.0002 0.0009 -0.0001 0.0001
39 0.0002 -0.0001 0.0002 -0.0004 -0.0002 -0.0002 0.0002 -0.0001
40 -0.0006 -0.0004 0.0004 0.0003 0.0001 -0.0005 0.0003 -0.0001
41 -0.0005 0.0001 0.0010 -0.0004 -0.0001 0.0000 0.0001 -0.0001
42 0.0001 0.0001 0.0003 0.0001 0.0000 -0.0002 -0.0000 0.0000
43 -0.0012 -0.0006 -0.0003 -0.0002 -0.0000 -0.0001 -0.0013 0.0004
44 -0.0004 -0.0006 -0.0004 -0.0001 -0.0003 0.0000 0.0001 0.0005
45 -0.0001 0.0004 0.0004 -0.0000 0.0004 -0.0002 0.0004 -0.0005
46 0.0003 0.0000 0.0001 -0.0001 0.0002 -0.0002 -0.0006 -0.0005
47 0.0000 -0.0003 0.0000 -0.0001 -0.0002 -0.0000 -0.0000 0.0005
48 -0.0001 -0.0001 -0.0001 -0.0000 -0.0001 0.0000 0.0005 0.0010
49 0.1762 -0.1361 0.0495 -0.0193 0.0209 -0.0082 0.0009 0.0000
50 -0.1361 0.1992 -0.0534 -0.0077 0.0108 -0.0037 -0.0003 0.0015
51 0.0495 -0.0534 0.0691 -0.0019 0.0014 -0.0011 -0.0001 0.0009
52 -0.0193 -0.0077 -0.0019 0.2896 0.1095 0.0229 0.0003 -0.0002
53 0.0209 0.0108 0.0014 0.1095 0.1015 0.0124 -0.0003 -0.0022
54 -0.0082 -0.0037 -0.0011 0.0229 0.0124 0.0550 -0.0003 -0.0027
55 0.0009 -0.0003 -0.0001 0.0003 -0.0003 -0.0003 0.1681 -0.0253
56 0.0000 0.0015 0.0009 -0.0002 -0.0022 -0.0027 -0.0253 0.0551
57 0.0004 0.0000 0.0015 0.0003 -0.0010 -0.0016 0.1412 -0.0298
58 0.0003 -0.0000 0.0003 0.0018 0.0001 -0.0004 -0.0190 0.0020
59 0.0006 -0.0020 -0.0026 0.0003 0.0016 0.0004 0.0047 -0.0009
60 0.0004 -0.0011 -0.0016 -0.0001 0.0001 0.0015 -0.0230 0.0022
61 0.0004 -0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 -0.0001
62 0.0001 0.0002 -0.0003 -0.0000 0.0001 -0.0000 -0.0001 0.0000
63 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0001 -0.0000 0.0001
64 -0.0005 -0.0001 0.0007 0.0002 -0.0002 -0.0000 -0.0000 -0.0000
65 -0.0002 0.0009 -0.0008 0.0001 0.0002 -0.0001 -0.0002 0.0000
66 0.0003 0.0003 -0.0004 -0.0001 0.0002 0.0001 -0.0001 -0.0000
67 0.0002 0.0001 0.0001 -0.0002 0.0000 -0.0001 0.0002 -0.0001
68 -0.0001 0.0004 -0.0000 -0.0001 0.0001 -0.0001 -0.0001 -0.0001
69 0.0001 -0.0002 -0.0001 0.0001 -0.0001 0.0001 0.0001 0.0000
70 -0.0004 -0.0001 -0.0006 -0.0000 0.0001 0.0000 -0.0005 0.0006
71 -0.0006 0.0007 -0.0005 -0.0001 0.0000 -0.0001 0.0004 -0.0002
72 -0.0003 -0.0013 -0.0000 0.0002 -0.0004 0.0002 0.0005 -0.0003
73 0.0000 -0.0002 0.0001 0.0002 0.0000 -0.0000 0.0004 0.0001
74 0.0001 0.0001 0.0001 0.0000 0.0001 0.0000 0.0002 -0.0002
75 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003
76 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0005 -0.0006
77 0.0001 -0.0000 0.0000 0.0000 0.0001 0.0001 -0.0003 -0.0004
78 0.0001 0.0000 0.0000 0.0001 0.0001 0.0002 0.0002 -0.0006
57 58 59 60 61 62 63 64
1 0.0001 0.0006 0.0006 -0.0013 -0.0004 0.0004 -0.0006 0.0001
2 -0.0001 0.0004 -0.0001 -0.0001 0.0004 -0.0002 0.0003 -0.0001
3 0.0005 -0.0013 0.0003 -0.0000 0.0001 -0.0001 0.0000 -0.0000
4 0.0012 -0.0008 -0.0003 0.0018 -0.0005 0.0005 -0.0001 0.0004
5 0.0030 -0.0003 0.0008 -0.0000 -0.0007 0.0006 -0.0006 0.0002
6 -0.0027 0.0005 -0.0008 0.0003 -0.0003 0.0002 0.0001 0.0002
7 -0.0005 0.0001 0.0000 -0.0002 -0.0002 -0.0001 0.0001 0.0001
8 -0.0005 0.0001 -0.0002 0.0002 -0.0002 -0.0000 0.0002 -0.0001
9 -0.0007 -0.0001 0.0001 0.0001 0.0003 0.0001 -0.0001 0.0000
10 -0.0010 0.0003 0.0001 -0.0001 -0.0015 0.0012 -0.0016 0.0007
11 -0.0011 0.0000 -0.0028 -0.0028 0.0041 -0.0025 0.0019 -0.0005
12 -0.0019 0.0001 -0.0011 -0.0019 -0.0007 0.0006 0.0006 0.0005
13 0.0004 -0.0000 0.0001 0.0002 -0.0001 0.0001 0.0001 -0.0000
14 0.0004 -0.0000 0.0005 0.0004 0.0000 -0.0000 -0.0000 -0.0000
15 -0.0005 -0.0002 -0.0004 -0.0007 -0.0000 -0.0000 0.0000 -0.0002
16 -0.0105 0.0016 0.0222 0.0163 -0.0001 -0.0001 0.0001 -0.0005
17 0.0033 0.0002 -0.0046 -0.0028 0.0006 -0.0003 0.0000 0.0005
18 -0.0118 -0.0017 -0.0101 -0.0083 -0.0005 0.0004 -0.0002 0.0000
19 -0.1286 -0.2780 0.0286 0.0898 -0.0002 -0.0001 0.0000 0.0001
20 0.0263 0.0277 -0.0476 -0.0094 0.0002 0.0002 -0.0001 0.0001
21 -0.2027 0.0922 -0.0096 -0.0829 -0.0000 0.0000 -0.0004 -0.0000
22 -0.0081 -0.0075 -0.0278 0.0166 -0.0003 0.0000 0.0001 -0.0000
23 0.0016 -0.0002 0.0033 -0.0021 0.0005 0.0001 -0.0002 0.0005
24 -0.0132 0.0026 0.0095 -0.0067 -0.0001 0.0000 0.0001 0.0004
25 -0.0000 0.0006 0.0000 -0.0006 0.0001 0.0000 -0.0001 -0.0004
26 0.0008 -0.0008 0.0009 0.0000 -0.0003 -0.0001 0.0002 -0.0000
27 0.0000 -0.0003 -0.0011 0.0009 -0.0001 -0.0001 0.0001 0.0001
28 -0.0016 0.0002 -0.0002 -0.0008 -0.0008 0.0000 -0.0001 -0.0021
29 -0.0001 -0.0024 -0.0045 0.0033 0.0005 -0.0004 -0.0002 0.0029
30 0.0001 0.0007 0.0039 -0.0017 -0.0003 0.0004 -0.0000 -0.0010
31 -0.0001 -0.0005 -0.0017 0.0009 -0.0001 0.0001 0.0001 -0.0001
32 -0.0001 0.0004 -0.0002 -0.0002 0.0002 -0.0003 -0.0001 0.0006
33 0.0003 0.0001 0.0009 -0.0002 0.0002 -0.0001 0.0001 0.0005
34 -0.0002 0.0001 -0.0002 -0.0004 -0.0207 0.0190 -0.0116 0.0065
35 0.0000 -0.0001 -0.0004 0.0001 -0.0045 0.0030 -0.0011 0.0216
36 -0.0006 -0.0001 -0.0002 0.0004 0.0092 -0.0083 0.0038 0.0052
37 0.0001 0.0001 0.0001 -0.0000 0.0013 0.0002 -0.0009 -0.0004
38 -0.0000 0.0001 0.0001 -0.0000 -0.0004 0.0015 -0.0007 0.0006
39 0.0002 -0.0002 0.0001 0.0002 -0.0006 -0.0003 0.0014 -0.0005
40 -0.0000 -0.0001 0.0001 -0.0002 -0.2332 -0.0414 0.1130 -0.0623
41 -0.0001 0.0001 0.0000 -0.0001 -0.0410 -0.0572 0.0214 -0.0648
42 -0.0003 0.0001 -0.0000 -0.0002 0.1124 0.0214 -0.1100 -0.0107
43 0.0005 -0.0003 0.0001 -0.0000 0.0054 0.0059 0.0264 -0.0019
44 0.0003 0.0000 -0.0002 0.0004 0.0012 0.0011 0.0081 -0.0040
45 -0.0006 0.0001 0.0000 -0.0004 -0.0035 -0.0023 -0.0204 -0.0002
46 0.0004 0.0003 0.0005 -0.0002 -0.0002 -0.0001 0.0002 -0.0007
47 0.0001 -0.0000 -0.0002 0.0000 0.0002 0.0004 0.0007 0.0012
48 -0.0000 0.0004 0.0001 -0.0001 0.0004 0.0002 0.0003 -0.0013
49 0.0004 0.0003 0.0006 0.0004 0.0004 0.0001 -0.0002 -0.0005
50 0.0000 -0.0000 -0.0020 -0.0011 -0.0002 0.0002 -0.0000 -0.0001
51 0.0015 0.0003 -0.0026 -0.0016 -0.0001 -0.0003 -0.0002 0.0007
52 0.0003 0.0018 0.0003 -0.0001 0.0001 -0.0000 -0.0000 0.0002
53 -0.0010 0.0001 0.0016 0.0001 0.0000 0.0001 -0.0001 -0.0002
54 -0.0016 -0.0004 0.0004 0.0015 0.0000 -0.0000 0.0001 -0.0000
55 0.1412 -0.0190 0.0047 -0.0230 0.0000 -0.0001 -0.0000 -0.0000
56 -0.0298 0.0020 -0.0009 0.0022 -0.0001 0.0000 0.0001 -0.0000
57 0.2212 0.0064 -0.0017 0.0104 0.0002 -0.0001 0.0001 -0.0000
58 0.0064 0.2999 -0.0276 -0.0987 0.0002 -0.0000 -0.0000 0.0000
59 -0.0017 -0.0276 0.0562 0.0124 0.0000 0.0000 0.0000 -0.0001
60 0.0104 -0.0987 0.0124 0.0899 -0.0000 0.0000 0.0001 -0.0000
61 0.0002 0.0002 0.0000 -0.0000 0.2551 0.0416 -0.1189 -0.0073
62 -0.0001 -0.0000 0.0000 0.0000 0.0416 0.0590 -0.0269 -0.0269
63 0.0001 -0.0000 0.0000 0.0001 -0.1189 -0.0269 0.1263 -0.0042
64 -0.0000 0.0000 -0.0001 -0.0000 -0.0073 -0.0269 -0.0042 0.0672
65 -0.0000 -0.0001 0.0002 0.0001 -0.0023 -0.0056 -0.0002 0.0681
66 0.0000 0.0000 0.0000 0.0001 0.0036 0.0162 0.0025 0.0104
67 -0.0000 -0.0003 0.0001 -0.0001 0.0015 0.0000 -0.0002 -0.0002
68 -0.0002 -0.0001 0.0001 -0.0001 0.0003 0.0005 0.0006 -0.0002
69 0.0005 0.0001 -0.0001 0.0002 0.0003 0.0005 0.0017 -0.0003
70 0.0000 -0.0000 -0.0000 -0.0001 0.0012 0.0001 -0.0008 0.0005
71 -0.0012 -0.0002 0.0001 -0.0004 -0.0004 0.0005 -0.0024 0.0005
72 0.0009 0.0001 -0.0002 0.0001 -0.0017 -0.0008 -0.0059 0.0000
73 0.0002 0.0001 -0.0000 -0.0001 0.0002 -0.0002 -0.0002 0.0001
74 0.0001 0.0000 0.0001 -0.0001 0.0003 -0.0002 -0.0008 0.0004
75 0.0002 0.0000 -0.0000 0.0001 0.0002 -0.0003 -0.0000 0.0001
76 0.0001 0.0002 0.0001 0.0002 0.0001 -0.0002 -0.0004 0.0003
77 0.0005 0.0001 0.0001 0.0002 0.0002 -0.0000 -0.0002 -0.0001
78 0.0010 -0.0000 -0.0001 0.0002 0.0001 0.0000 0.0000 0.0002
65 66 67 68 69 70 71 72
1 -0.0001 0.0000 -0.0000 0.0003 -0.0003 0.0001 -0.0000 -0.0000
2 0.0002 -0.0000 0.0000 0.0002 0.0001 0.0000 0.0001 -0.0000
3 -0.0000 0.0000 -0.0000 0.0001 0.0001 -0.0000 -0.0000 0.0001
4 -0.0005 0.0003 0.0003 -0.0002 0.0002 -0.0001 0.0004 -0.0004
5 -0.0004 0.0000 0.0002 -0.0001 -0.0002 -0.0001 0.0000 0.0000
6 0.0001 -0.0002 -0.0002 -0.0002 -0.0001 0.0001 0.0000 -0.0000
7 0.0001 0.0000 -0.0001 0.0001 -0.0001 0.0001 -0.0000 0.0000
8 0.0005 0.0001 -0.0002 0.0001 -0.0002 0.0001 0.0001 -0.0002
9 -0.0004 0.0000 0.0002 -0.0001 0.0001 -0.0001 -0.0002 0.0001
10 -0.0015 0.0007 0.0001 0.0000 0.0001 0.0002 0.0001 -0.0001
11 0.0005 -0.0004 -0.0000 0.0002 0.0006 -0.0001 -0.0000 0.0002
12 0.0006 0.0012 -0.0002 0.0003 -0.0005 0.0001 0.0004 -0.0008
13 0.0007 -0.0001 -0.0000 0.0001 0.0000 -0.0001 0.0001 -0.0001
14 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0000
15 0.0003 -0.0002 0.0001 -0.0000 0.0001 -0.0001 -0.0001 0.0000
16 0.0005 0.0001 -0.0002 -0.0001 0.0000 -0.0015 -0.0005 -0.0004
17 -0.0000 -0.0008 -0.0000 -0.0004 0.0001 -0.0000 0.0003 0.0009
18 0.0001 0.0003 0.0001 0.0001 -0.0001 -0.0005 0.0002 -0.0004
19 0.0000 0.0000 -0.0002 -0.0000 0.0001 -0.0015 0.0004 0.0004
20 -0.0002 -0.0001 -0.0001 -0.0001 0.0001 0.0004 -0.0003 0.0003
21 0.0000 -0.0004 0.0001 0.0001 -0.0004 -0.0001 0.0009 0.0001
22 -0.0000 0.0001 0.0001 -0.0001 -0.0000 0.0002 0.0001 -0.0001
23 -0.0010 0.0001 0.0003 -0.0004 0.0004 -0.0001 -0.0007 0.0004
24 0.0001 0.0003 -0.0000 0.0007 0.0000 0.0001 0.0003 -0.0001
25 0.0001 -0.0001 -0.0000 -0.0000 -0.0001 -0.0001 0.0000 -0.0001
26 0.0006 0.0001 -0.0001 0.0001 -0.0001 0.0001 0.0000 -0.0000
27 0.0002 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0000 0.0000
28 0.0010 -0.0013 0.0010 0.0010 -0.0005 -0.0002 -0.0002 0.0000
29 -0.0016 0.0004 0.0006 -0.0053 -0.0009 -0.0007 -0.0003 0.0007
30 0.0008 -0.0019 0.0001 -0.0004 -0.0015 0.0002 -0.0001 -0.0001
31 0.0002 0.0001 -0.0003 0.0009 0.0001 0.0001 0.0003 -0.0001
32 -0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0002 0.0002 -0.0000
33 -0.0005 0.0002 0.0001 0.0009 0.0003 -0.0002 -0.0000 0.0001
34 -0.0034 0.0030 0.0010 0.0005 -0.0008 -0.0003 -0.0001 0.0002
35 -0.0163 0.0104 -0.0001 -0.0017 -0.0009 -0.0001 -0.0000 -0.0001
36 -0.0027 0.0009 -0.0003 -0.0014 -0.0051 0.0007 0.0007 -0.0004
37 0.0008 -0.0005 -0.0002 -0.0002 -0.0009 0.0001 0.0000 -0.0003
38 -0.0011 0.0005 -0.0001 0.0004 0.0007 0.0001 0.0001 -0.0000
39 0.0004 -0.0003 0.0002 -0.0001 -0.0004 -0.0002 -0.0000 0.0002
40 -0.0631 -0.0097 -0.0018 -0.0080 -0.0279 0.0031 0.0066 0.0223
41 -0.2888 -0.0354 0.0001 0.0017 0.0084 0.0032 0.0035 0.0141
42 -0.0378 -0.0509 0.0008 -0.0020 -0.0086 -0.0017 -0.0065 -0.0195
43 -0.0010 -0.0066 -0.2772 0.0534 -0.0708 -0.1584 -0.0867 0.0941
44 -0.0030 -0.0300 0.0559 -0.0593 0.0174 -0.0877 -0.1162 0.0795
45 0.0002 -0.0032 -0.0737 0.0173 -0.0690 0.0951 0.0795 -0.1299
46 0.0009 -0.0004 -0.0031 0.0286 0.0043 0.0043 -0.0226 -0.0034
47 -0.0002 -0.0011 -0.0006 -0.0065 -0.0006 0.0023 -0.0190 -0.0038
48 -0.0008 -0.0057 -0.0005 0.0107 0.0009 -0.0041 0.0160 0.0019
49 -0.0002 0.0003 0.0002 -0.0001 0.0001 -0.0004 -0.0006 -0.0003
50 0.0009 0.0003 0.0001 0.0004 -0.0002 -0.0001 0.0007 -0.0013
51 -0.0008 -0.0004 0.0001 -0.0000 -0.0001 -0.0006 -0.0005 -0.0000
52 0.0001 -0.0001 -0.0002 -0.0001 0.0001 -0.0000 -0.0001 0.0002
53 0.0002 0.0002 0.0000 0.0001 -0.0001 0.0001 0.0000 -0.0004
54 -0.0001 0.0001 -0.0001 -0.0001 0.0001 0.0000 -0.0001 0.0002
55 -0.0002 -0.0001 0.0002 -0.0001 0.0001 -0.0005 0.0004 0.0005
56 0.0000 -0.0000 -0.0001 -0.0001 0.0000 0.0006 -0.0002 -0.0003
57 -0.0000 0.0000 -0.0000 -0.0002 0.0005 0.0000 -0.0012 0.0009
58 -0.0001 0.0000 -0.0003 -0.0001 0.0001 -0.0000 -0.0002 0.0001
59 0.0002 0.0000 0.0001 0.0001 -0.0001 -0.0000 0.0001 -0.0002
60 0.0001 0.0001 -0.0001 -0.0001 0.0002 -0.0001 -0.0004 0.0001
61 -0.0023 0.0036 0.0015 0.0003 0.0003 0.0012 -0.0004 -0.0017
62 -0.0056 0.0162 0.0000 0.0005 0.0005 0.0001 0.0005 -0.0008
63 -0.0002 0.0025 -0.0002 0.0006 0.0017 -0.0008 -0.0024 -0.0059
64 0.0681 0.0104 -0.0002 -0.0002 -0.0003 0.0005 0.0005 0.0000
65 0.3144 0.0411 -0.0000 -0.0002 -0.0005 0.0003 0.0010 -0.0002
66 0.0411 0.0557 -0.0006 -0.0001 -0.0005 0.0004 0.0004 0.0022
67 -0.0000 -0.0006 0.2980 -0.0606 0.0797 -0.0198 0.0042 -0.0057
68 -0.0002 -0.0001 -0.0606 0.0651 -0.0201 -0.0155 0.0040 -0.0056
69 -0.0005 -0.0005 0.0797 -0.0201 0.0761 0.0169 -0.0048 0.0058
70 0.0003 0.0004 -0.0198 -0.0155 0.0169 0.1711 0.0964 -0.1050
71 0.0010 0.0004 0.0042 0.0040 -0.0048 0.0964 0.1300 -0.0818
72 -0.0002 0.0022 -0.0057 -0.0056 0.0058 -0.1050 -0.0818 0.1435
73 0.0002 -0.0001 0.0015 -0.0003 -0.0003 0.0009 0.0019 0.0002
74 0.0001 -0.0002 0.0001 0.0018 0.0004 0.0012 -0.0061 -0.0015
75 -0.0001 -0.0001 -0.0000 0.0003 0.0003 -0.0001 0.0001 0.0008
76 -0.0002 0.0003 -0.0003 0.0003 0.0001 0.0006 -0.0002 -0.0006
77 -0.0002 -0.0016 0.0006 -0.0006 -0.0000 -0.0006 0.0023 0.0002
78 0.0002 0.0001 0.0001 -0.0005 -0.0002 -0.0003 -0.0005 0.0010
73 74 75 76 77 78
1 -0.0005 0.0006 -0.0005 0.0001 0.0000 0.0001
2 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000
3 -0.0004 0.0002 -0.0003 0.0001 0.0000 0.0002
4 -0.0005 0.0001 -0.0005 0.0004 -0.0002 0.0006
5 0.0003 0.0001 0.0002 -0.0002 -0.0002 0.0001
6 0.0007 -0.0005 0.0007 -0.0001 -0.0000 -0.0004
7 -0.0002 -0.0001 0.0001 0.0001 -0.0000 -0.0001
8 -0.0003 -0.0001 0.0001 0.0000 -0.0000 -0.0004
9 0.0002 0.0002 -0.0001 0.0000 0.0001 0.0005
10 -0.0003 -0.0001 -0.0000 0.0000 -0.0001 0.0001
11 0.0000 0.0001 0.0000 -0.0004 0.0003 -0.0001
12 -0.0005 -0.0003 0.0001 -0.0005 -0.0001 -0.0010
13 0.0001 0.0000 -0.0000 -0.0004 0.0001 -0.0002
14 0.0001 0.0001 -0.0001 -0.0001 0.0001 0.0002
15 0.0003 0.0002 -0.0001 -0.0000 0.0002 0.0005
16 -0.0002 0.0000 0.0002 0.0001 0.0000 -0.0000
17 0.0000 -0.0004 0.0001 0.0000 -0.0003 0.0000
18 -0.0002 -0.0001 0.0001 -0.0001 -0.0001 -0.0002
19 -0.0000 -0.0001 0.0001 -0.0004 -0.0002 -0.0005
20 0.0004 -0.0001 0.0004 -0.0001 0.0001 0.0001
21 -0.0006 -0.0000 -0.0004 -0.0004 -0.0009 0.0001
22 -0.0013 0.0013 -0.0013 0.0007 -0.0005 0.0015
23 0.0000 0.0010 0.0000 -0.0005 0.0012 0.0005
24 -0.0041 0.0013 -0.0030 0.0007 -0.0005 0.0005
25 -0.0001 -0.0001 -0.0002 -0.0000 -0.0000 -0.0007
26 -0.0000 0.0000 0.0000 0.0002 -0.0001 0.0003
27 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001
28 -0.0201 0.0080 -0.0208 0.0075 -0.0026 0.0048
29 -0.0092 0.0026 -0.0095 -0.0075 0.0012 -0.0052
30 0.0048 -0.0005 0.0037 -0.0201 0.0071 -0.0177
31 0.0013 0.0009 -0.0003 -0.0004 0.0003 -0.0008
32 0.0007 0.0014 -0.0002 0.0004 -0.0002 0.0003
33 0.0003 -0.0006 0.0016 -0.0006 0.0004 -0.0012
34 -0.0008 0.0001 -0.0000 -0.0021 0.0011 -0.0012
35 0.0002 -0.0000 0.0004 0.0005 -0.0017 0.0009
36 -0.0005 -0.0003 -0.0005 -0.0030 0.0003 -0.0019
37 -0.0001 -0.0001 -0.0001 -0.0000 -0.0002 -0.0001
38 -0.0002 0.0001 -0.0002 -0.0005 0.0002 -0.0005
39 -0.0001 -0.0001 -0.0003 -0.0006 -0.0000 -0.0002
40 -0.0002 -0.0002 0.0000 -0.0006 0.0005 -0.0010
41 -0.0004 0.0005 0.0002 0.0013 -0.0059 -0.0001
42 -0.0002 0.0008 0.0003 -0.0013 -0.0004 -0.0001
43 0.0065 -0.0262 -0.0022 -0.0023 0.0079 0.0000
44 0.0044 -0.0202 0.0004 0.0008 -0.0067 0.0008
45 -0.0018 0.0098 -0.0002 0.0051 -0.0290 0.0010
46 -0.2278 -0.1128 0.0485 -0.0689 0.0201 0.0716
47 -0.1122 -0.1128 0.0256 0.0214 -0.0628 -0.0639
48 0.0479 0.0256 -0.0599 0.0732 -0.0614 -0.2703
49 0.0000 0.0001 0.0001 -0.0000 0.0001 0.0001
50 -0.0002 0.0001 -0.0001 0.0000 -0.0000 0.0000
51 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
52 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001
53 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001
54 -0.0000 0.0000 0.0000 0.0001 0.0001 0.0002
55 0.0004 0.0002 -0.0001 -0.0005 -0.0003 0.0002
56 0.0001 -0.0002 -0.0003 -0.0006 -0.0004 -0.0006
57 0.0002 0.0001 0.0002 0.0001 0.0005 0.0010
58 0.0001 0.0000 0.0000 0.0002 0.0001 -0.0000
59 -0.0000 0.0001 -0.0000 0.0001 0.0001 -0.0001
60 -0.0001 -0.0001 0.0001 0.0002 0.0002 0.0002
61 0.0002 0.0003 0.0002 0.0001 0.0002 0.0001
62 -0.0002 -0.0002 -0.0003 -0.0002 -0.0000 0.0000
63 -0.0002 -0.0008 -0.0000 -0.0004 -0.0002 0.0000
64 0.0001 0.0004 0.0001 0.0003 -0.0001 0.0002
65 0.0002 0.0001 -0.0001 -0.0002 -0.0002 0.0002
66 -0.0001 -0.0002 -0.0001 0.0003 -0.0016 0.0001
67 0.0015 0.0001 -0.0000 -0.0003 0.0006 0.0001
68 -0.0003 0.0018 0.0003 0.0003 -0.0006 -0.0005
69 -0.0003 0.0004 0.0003 0.0001 -0.0000 -0.0002
70 0.0009 0.0012 -0.0001 0.0006 -0.0006 -0.0003
71 0.0019 -0.0061 0.0001 -0.0002 0.0023 -0.0005
72 0.0002 -0.0015 0.0008 -0.0006 0.0002 0.0010
73 0.2492 0.1191 -0.0485 -0.0085 -0.0044 0.0028
74 0.1191 0.1278 -0.0327 0.0073 0.0046 -0.0011
75 -0.0485 -0.0327 0.0633 0.0254 0.0158 -0.0065
76 -0.0085 0.0073 0.0254 0.0742 -0.0218 -0.0775
77 -0.0044 0.0046 0.0158 -0.0218 0.0691 0.0694
78 0.0028 -0.0011 -0.0065 -0.0775 0.0694 0.2940
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.7907 [ -3.7979]
d_dipole_x/ = -0.0040 [ -0.0193]
d_dipole_x/ = -0.0254 [ -0.1222]
d_dipole_x/ = 1.0302 [ 4.9481]
d_dipole_x/ = -0.0043 [ -0.0207]
d_dipole_x/ = 0.0492 [ 0.2362]
d_dipole_x/ = -0.0728 [ -0.3496]
d_dipole_x/ = -0.0151 [ -0.0726]
d_dipole_x/ = 0.0116 [ 0.0559]
d_dipole_x/ = -0.0984 [ -0.4726]
d_dipole_x/ = -0.0378 [ -0.1813]
d_dipole_x/ = 0.0189 [ 0.0905]
d_dipole_x/ = 0.0212 [ 0.1020]
d_dipole_x/ = -0.0360 [ -0.1731]
d_dipole_x/ = -0.0278 [ -0.1334]
d_dipole_x/ = 0.0719 [ 0.3452]
d_dipole_x/ = -0.0301 [ -0.1446]
d_dipole_x/ = 0.0513 [ 0.2465]
d_dipole_x/ = 0.0740 [ 0.3557]
d_dipole_x/ = -0.0407 [ -0.1955]
d_dipole_x/ = 0.0384 [ 0.1846]
d_dipole_x/ = -0.0951 [ -0.4568]
d_dipole_x/ = -0.0225 [ -0.1081]
d_dipole_x/ = 0.0328 [ 0.1575]
d_dipole_x/ = 0.0164 [ 0.0786]
d_dipole_x/ = 0.0388 [ 0.1866]
d_dipole_x/ = 0.0342 [ 0.1642]
d_dipole_x/ = 0.0535 [ 0.2570]
d_dipole_x/ = 0.0712 [ 0.3419]
d_dipole_x/ = -0.0560 [ -0.2691]
d_dipole_x/ = -0.0043 [ -0.0206]
d_dipole_x/ = -0.0098 [ -0.0472]
d_dipole_x/ = -0.0006 [ -0.0029]
d_dipole_x/ = 0.0562 [ 0.2701]
d_dipole_x/ = 0.0529 [ 0.2539]
d_dipole_x/ = -0.0751 [ -0.3608]
d_dipole_x/ = -0.0054 [ -0.0258]
d_dipole_x/ = -0.0009 [ -0.0043]
d_dipole_x/ = 0.0123 [ 0.0590]
d_dipole_x/ = 0.0742 [ 0.3563]
d_dipole_x/ = 0.0128 [ 0.0616]
d_dipole_x/ = -0.0142 [ -0.0682]
d_dipole_x/ = 0.0909 [ 0.4365]
d_dipole_x/ = 0.0003 [ 0.0016]
d_dipole_x/ = 0.0049 [ 0.0237]
d_dipole_x/ = 0.0731 [ 0.3512]
d_dipole_x/ = 0.0137 [ 0.0658]
d_dipole_x/ = -0.0156 [ -0.0749]
d_dipole_x/ = 0.0005 [ 0.0022]
d_dipole_x/ = 0.1031 [ 0.4953]
d_dipole_x/ = -0.0363 [ -0.1741]
d_dipole_x/ = -0.0957 [ -0.4597]
d_dipole_x/ = -0.0512 [ -0.2459]
d_dipole_x/ = -0.0005 [ -0.0022]
d_dipole_x/ = 0.0071 [ 0.0342]
d_dipole_x/ = 0.0209 [ 0.1006]
d_dipole_x/ = -0.1053 [ -0.5055]
d_dipole_x/ = -0.1017 [ -0.4884]
d_dipole_x/ = 0.0017 [ 0.0081]
d_dipole_x/ = 0.0461 [ 0.2212]
d_dipole_x/ = -0.1406 [ -0.6752]
d_dipole_x/ = -0.0397 [ -0.1907]
d_dipole_x/ = 0.0596 [ 0.2863]
d_dipole_x/ = 0.0546 [ 0.2622]
d_dipole_x/ = -0.0097 [ -0.0466]
d_dipole_x/ = -0.0277 [ -0.1329]
d_dipole_x/ = -0.1515 [ -0.7275]
d_dipole_x/ = 0.0510 [ 0.2450]
d_dipole_x/ = -0.0672 [ -0.3230]
d_dipole_x/ = 0.0012 [ 0.0059]
d_dipole_x/ = -0.0720 [ -0.3457]
d_dipole_x/ = 0.0820 [ 0.3938]
d_dipole_x/ = -0.1364 [ -0.6552]
d_dipole_x/ = -0.0600 [ -0.2883]
d_dipole_x/ = 0.0385 [ 0.1850]
d_dipole_x/ = 0.0492 [ 0.2362]
d_dipole_x/ = 0.0314 [ 0.1510]
d_dipole_x/ = 0.0148 [ 0.0709]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0737 [ 0.3542]
d_dipole_y/ = -0.1844 [ -0.8856]
d_dipole_y/ = -0.0030 [ -0.0143]
d_dipole_y/ = -0.0958 [ -0.4600]
d_dipole_y/ = 0.0343 [ 0.1649]
d_dipole_y/ = -0.0499 [ -0.2397]
d_dipole_y/ = -0.0185 [ -0.0890]
d_dipole_y/ = 0.0069 [ 0.0334]
d_dipole_y/ = 0.0626 [ 0.3009]
d_dipole_y/ = 0.0668 [ 0.3211]
d_dipole_y/ = 0.0157 [ 0.0753]
d_dipole_y/ = 0.0697 [ 0.3348]
d_dipole_y/ = -0.0276 [ -0.1328]
d_dipole_y/ = 0.0051 [ 0.0243]
d_dipole_y/ = -0.0643 [ -0.3087]
d_dipole_y/ = -0.0060 [ -0.0286]
d_dipole_y/ = 0.0250 [ 0.1202]
d_dipole_y/ = -0.0163 [ -0.0781]
d_dipole_y/ = -0.0411 [ -0.1973]
d_dipole_y/ = -0.0628 [ -0.3018]
d_dipole_y/ = 0.0046 [ 0.0219]
d_dipole_y/ = -0.0463 [ -0.2226]
d_dipole_y/ = 0.1285 [ 0.6173]
d_dipole_y/ = 0.0724 [ 0.3478]
d_dipole_y/ = 0.0399 [ 0.1917]
d_dipole_y/ = -0.0918 [ -0.4409]
d_dipole_y/ = -0.0473 [ -0.2274]
d_dipole_y/ = 0.0505 [ 0.2424]
d_dipole_y/ = 0.0391 [ 0.1878]
d_dipole_y/ = -0.0758 [ -0.3639]
d_dipole_y/ = -0.0215 [ -0.1033]
d_dipole_y/ = -0.1090 [ -0.5235]
d_dipole_y/ = 0.0835 [ 0.4012]
d_dipole_y/ = -0.0034 [ -0.0165]
d_dipole_y/ = -0.0331 [ -0.1591]
d_dipole_y/ = -0.0687 [ -0.3298]
d_dipole_y/ = -0.0072 [ -0.0347]
d_dipole_y/ = 0.0037 [ 0.0178]
d_dipole_y/ = 0.0477 [ 0.2291]
d_dipole_y/ = 0.0353 [ 0.1695]
d_dipole_y/ = 0.0734 [ 0.3524]
d_dipole_y/ = 0.0028 [ 0.0135]
d_dipole_y/ = 0.0140 [ 0.0671]
d_dipole_y/ = 0.0094 [ 0.0451]
d_dipole_y/ = -0.0277 [ -0.1328]
d_dipole_y/ = 0.0627 [ 0.3010]
d_dipole_y/ = 0.0218 [ 0.1049]
d_dipole_y/ = 0.0260 [ 0.1250]
d_dipole_y/ = 0.1154 [ 0.5544]
d_dipole_y/ = -0.0364 [ -0.1751]
d_dipole_y/ = 0.0271 [ 0.1301]
d_dipole_y/ = -0.0885 [ -0.4249]
d_dipole_y/ = 0.0404 [ 0.1941]
d_dipole_y/ = -0.0239 [ -0.1147]
d_dipole_y/ = 0.0161 [ 0.0771]
d_dipole_y/ = 0.0231 [ 0.1111]
d_dipole_y/ = 0.0018 [ 0.0086]
d_dipole_y/ = 0.0170 [ 0.0818]
d_dipole_y/ = 0.0312 [ 0.1501]
d_dipole_y/ = -0.0216 [ -0.1040]
d_dipole_y/ = -0.0023 [ -0.0111]
d_dipole_y/ = 0.0434 [ 0.2085]
d_dipole_y/ = 0.0166 [ 0.0799]
d_dipole_y/ = -0.0652 [ -0.3132]
d_dipole_y/ = -0.1193 [ -0.5731]
d_dipole_y/ = -0.0226 [ -0.1085]
d_dipole_y/ = 0.0730 [ 0.3505]
d_dipole_y/ = 0.0392 [ 0.1883]
d_dipole_y/ = 0.0132 [ 0.0635]
d_dipole_y/ = -0.0755 [ -0.3628]
d_dipole_y/ = -0.0215 [ -0.1034]
d_dipole_y/ = 0.0219 [ 0.1053]
d_dipole_y/ = -0.0900 [ -0.4321]
d_dipole_y/ = -0.0190 [ -0.0915]
d_dipole_y/ = 0.0415 [ 0.1993]
d_dipole_y/ = 0.0350 [ 0.1682]
d_dipole_y/ = 0.0199 [ 0.0956]
d_dipole_y/ = -0.0654 [ -0.3142]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.1110 [ -0.5330]
d_dipole_z/ = -0.0033 [ -0.0156]
d_dipole_z/ = -0.1839 [ -0.8831]
d_dipole_z/ = 0.1535 [ 0.7375]
d_dipole_z/ = -0.0461 [ -0.2217]
d_dipole_z/ = 0.0535 [ 0.2570]
d_dipole_z/ = 0.0154 [ 0.0741]
d_dipole_z/ = 0.0627 [ 0.3010]
d_dipole_z/ = -0.0085 [ -0.0409]
d_dipole_z/ = 0.0252 [ 0.1211]
d_dipole_z/ = 0.0884 [ 0.4247]
d_dipole_z/ = 0.1085 [ 0.5211]
d_dipole_z/ = -0.0294 [ -0.1413]
d_dipole_z/ = -0.0639 [ -0.3071]
d_dipole_z/ = -0.0796 [ -0.3821]
d_dipole_z/ = 0.0490 [ 0.2352]
d_dipole_z/ = -0.0070 [ -0.0339]
d_dipole_z/ = -0.0579 [ -0.2782]
d_dipole_z/ = 0.0151 [ 0.0727]
d_dipole_z/ = -0.0059 [ -0.0286]
d_dipole_z/ = 0.0283 [ 0.1358]
d_dipole_z/ = -0.0682 [ -0.3277]
d_dipole_z/ = 0.0485 [ 0.2332]
d_dipole_z/ = -0.0025 [ -0.0120]
d_dipole_z/ = 0.0259 [ 0.1245]
d_dipole_z/ = -0.0488 [ -0.2343]
d_dipole_z/ = 0.0222 [ 0.1068]
d_dipole_z/ = 0.0028 [ 0.0135]
d_dipole_z/ = -0.0748 [ -0.3595]
d_dipole_z/ = -0.0180 [ -0.0863]
d_dipole_z/ = 0.0080 [ 0.0382]
d_dipole_z/ = 0.0625 [ 0.3004]
d_dipole_z/ = -0.0129 [ -0.0618]
d_dipole_z/ = -0.0473 [ -0.2273]
d_dipole_z/ = -0.0652 [ -0.3133]
d_dipole_z/ = 0.0510 [ 0.2449]
d_dipole_z/ = 0.0243 [ 0.1168]
d_dipole_z/ = 0.0691 [ 0.3319]
d_dipole_z/ = -0.1252 [ -0.6012]
d_dipole_z/ = -0.0664 [ -0.3191]
d_dipole_z/ = 0.0161 [ 0.0774]
d_dipole_z/ = 0.0159 [ 0.0762]
d_dipole_z/ = -0.0100 [ -0.0479]
d_dipole_z/ = -0.0283 [ -0.1361]
d_dipole_z/ = 0.0159 [ 0.0762]
d_dipole_z/ = -0.0441 [ -0.2117]
d_dipole_z/ = 0.0093 [ 0.0449]
d_dipole_z/