Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=76591
bylaska@archive.emsl.pnl.gov:chemdb2/45/80/nwchemarrows-2023-1-29-21-29-170863.out-21552-2023-1-29-21:42:53
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-29-21-29-170863.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /Users/bylaska/Projects/Work/RUNARROWS0
scratch_dir /Users/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 170863 ########################
#
# NWChemJobId: 63d74534e1bff76ed9fa4393
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jan 29 20:18:40 2023
# - adding tag osmiles:C(=S)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['thioformyl chloride', 'Chloroformthialdehyde', 'Methanethioyl chloride', 'DTXSID701318936', '16982-22-2']
#
# - queue_number = 170863
# - mformula = C1Cl1H1S1
# - name = C(=S)Cl
# - smiles = C(=S)Cl
# - csmiles = ClC=S
# - InChI = InChI=1S/CHClS/c2-1-3/h1H
# - InChIKey = KTBJFVJBDRTXMD-UHFFFAOYSA-N
# - pubchem_cid = 12521410
# - pubchem_smiles = C(=S)Cl
# - pubchem_iupac = methanethioyl chloride
# - pubchem_synonym0 = thioformyl chloride
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
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# Cl S
#
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# __
# _/
# __ __/
# \__ _/ __
# \_ __/ _/
# \__ __/ __/
# \__ _/ _/
# \_ __/ __/
# \__ _/ __/
# \__ _/ _/
# \_ __/
# \_ _/
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# H
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#
title "swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:C(=S)Cl:osmiles
echo
start dft-b3lyp-170863
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.94939 -0.06788 0.06542
S 0.16414 0.64925 -1.21453
Cl 2.66303 -0.05861 0.04888
H 0.44863 -0.54707 0.92069
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
S library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 2.023000 1.750000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-170863.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
20
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-170863.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
21
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 170863 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = Erics-MacBook-Pro-2.local
program = /Users/bylaska/bin/nwchem
date = Sun Jan 29 21:29:59 2023
compiled = Fri_Dec_16_22:34:12_2022
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cda37
ga revision = 5.8.0
use scalapack = F
input = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-29-21-29-170863.nw
prefix = dft-b3lyp-170863.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-170863.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 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 = /Users/bylaska/Projects/Work/RUNARROWS0
0 scratch = /Users/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.40167800 -0.27881200 0.49762775
2 S 16.0000 -1.18692800 0.43831800 -0.78232225
3 Cl 17.0000 1.31196200 -0.26954200 0.48108775
4 H 1.0000 -0.90243800 -0.75800200 1.35289775
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.8831650944
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 1.66408
2 Stretch 1 3 1.71374
3 Stretch 1 4 1.10085
4 Bend 2 1 3 117.52261
5 Bend 2 1 4 124.78593
6 Bend 3 1 4 117.69145
7 Torsion 2 1 3 4 179.99989
8 Torsion 2 1 4 3 -179.99988
9 Torsion 3 1 2 4 -179.99988
10 Torsion 2 4 1 3 179.99988
11 Torsion 3 2 1 4 179.99988
12 Torsion 2 3 1 4 -179.99989
XYZ format geometry
-------------------
4
geometry
C -0.40167800 -0.27881200 0.49762775
S -1.18692800 0.43831800 -0.78232225
Cl 1.31196200 -0.26954200 0.48108775
H -0.90243800 -0.75800200 1.35289775
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 C | 3.14466 | 1.66408
3 Cl | 1 C | 3.23851 | 1.71374
4 H | 1 C | 2.08030 | 1.10085
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 S | 1 C | 3 Cl | 117.52
2 S | 1 C | 4 H | 124.79
3 Cl | 1 C | 4 H | 117.69
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 P 8.07994000E-01 1.000000
10 P 2.77460000E-01 1.000000
11 P 7.71410000E-02 1.000000
12 S 4.05000000E-02 1.000000
13 P 4.05000000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.40167800 -0.27881200 0.49762775
2 S 16.0000 -1.18692800 0.43831800 -0.78232225
3 Cl 17.0000 1.31196200 -0.26954200 0.48108775
4 H 1.0000 -0.90243800 -0.75800200 1.35289775
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.8831650944
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -895.12723479
Non-variational initial energy
------------------------------
Total energy = -895.932430
1-e energy = -1478.002209
2-e energy = 460.186614
HOMO = -0.286972
LUMO = -0.070054
WARNING: movecs_in_org=atomic not equal to movecs_in=/Users/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-170863.movecs
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.0147999101 -1.02D+03 1.41D-02 1.81D+00 0.9
d= 0,ls=0.0,diis 2 -896.5293618624 4.85D-01 1.34D-02 4.66D+00 1.4
d= 0,ls=0.0,diis 3 -897.0819516966 -5.53D-01 4.85D-03 3.52D-01 2.0
d= 0,ls=0.0,diis 4 -897.1267727624 -4.48D-02 2.05D-03 4.65D-02 2.5
d= 0,ls=0.0,diis 5 -897.1330775841 -6.30D-03 5.22D-04 4.12D-03 3.1
Resetting Diis
d= 0,ls=0.0,diis 6 -897.1336476365 -5.70D-04 8.35D-05 1.48D-04 3.6
d= 0,ls=0.0,diis 7 -897.1336646115 -1.70D-05 5.32D-05 4.99D-06 4.2
d= 0,ls=0.0,diis 8 -897.1336618288 2.78D-06 3.25D-05 2.38D-05 4.8
d= 0,ls=0.0,diis 9 -897.1336653113 -3.48D-06 4.74D-06 5.00D-07 5.3
d= 0,ls=0.0,diis 10 -897.1336653742 -6.29D-08 1.34D-06 2.01D-08 5.9
Total DFT energy = -897.133665374209
One electron energy = -1479.315913696573
Coulomb energy = 519.979097862002
Exchange-Corr. energy = -59.680014634004
Nuclear repulsion energy = 121.883165094366
Numeric. integr. density = 39.999998875126
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015896D+02
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654075 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886150D+01
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654371 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.031294D+01
MO Center= -4.0D-01, -2.8D-01, 5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563063 1 C s 2 0.463670 1 C s
Vector 4 Occ=2.000000D+00 E=-9.504005D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610290 3 Cl s 65 0.497659 3 Cl s
64 -0.326958 3 Cl s 63 -0.121797 3 Cl s
67 0.060046 3 Cl s 84 0.029700 3 Cl s
68 -0.028872 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.946951D+00
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.593133 2 S s 30 0.517238 2 S s
29 -0.320146 2 S s 28 -0.119622 2 S s
32 0.053879 2 S s
Vector 6 Occ=2.000000D+00 E=-7.268180D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.232296 3 Cl px 72 0.333224 3 Cl px
75 0.053044 3 Cl px 71 -0.045587 3 Cl pz
70 0.025544 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.259895D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076438 3 Cl py 71 0.603107 3 Cl pz
73 0.290995 3 Cl py 74 0.163039 3 Cl pz
76 0.045642 3 Cl py 77 0.025572 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.257891D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.075563 3 Cl pz 70 -0.602616 3 Cl py
74 0.290744 3 Cl pz 73 -0.162898 3 Cl py
69 0.052288 3 Cl px 77 0.045397 3 Cl pz
76 -0.025435 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.909573D+00
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.541853 2 S pz 37 0.337771 2 S px
38 -0.303595 2 S py 36 0.289562 2 S pz
34 0.180512 2 S px 35 -0.162239 2 S py
42 0.047102 2 S pz 40 0.029433 2 S px
41 -0.026391 2 S py
Vector 10 Occ=2.000000D+00 E=-5.909052D+00
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617160 2 S py 39 0.345787 2 S pz
35 0.329634 2 S py 36 0.184690 2 S pz
41 0.052141 2 S py 42 0.029214 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.900493D+00
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.621462 2 S px 34 0.332354 2 S px
39 -0.294867 2 S pz 38 0.165209 2 S py
36 -0.157684 2 S pz 35 0.088348 2 S py
40 0.051837 2 S px
Vector 12 Occ=2.000000D+00 E=-9.150346D-01
MO Center= 6.4D-01, -2.4D-01, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.496827 3 Cl s 68 0.450292 3 Cl s
66 -0.328201 3 Cl s 6 0.273070 1 C s
65 -0.176641 3 Cl s 32 0.136567 2 S s
84 -0.123945 3 Cl s 2 -0.099754 1 C s
78 -0.097429 3 Cl px 64 0.087388 3 Cl s
Vector 13 Occ=2.000000D+00 E=-7.736363D-01
MO Center= -4.3D-01, 3.8D-02, -6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.469794 2 S s 67 -0.316282 3 Cl s
68 -0.293460 3 Cl s 33 0.274981 2 S s
31 -0.261337 2 S s 6 0.249868 1 C s
66 0.202847 3 Cl s 30 -0.155306 2 S s
10 0.141968 1 C s 65 0.109910 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.134902D-01
MO Center= -3.6D-01, -2.1D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.384486 2 S s 6 -0.304858 1 C s
33 0.276379 2 S s 68 0.211478 3 Cl s
10 -0.206570 1 C s 31 -0.206661 2 S s
67 0.194144 3 Cl s 99 -0.188764 4 H s
78 0.144632 3 Cl px 9 -0.134846 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.949342D-01
MO Center= 3.0D-01, -3.0D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.342432 3 Cl px 69 -0.221828 3 Cl px
7 -0.215859 1 C px 68 0.186763 3 Cl s
99 0.168958 4 H s 75 0.162974 3 Cl px
67 0.142109 3 Cl s 3 -0.140664 1 C px
81 0.134289 3 Cl px 9 0.132845 1 C pz
Vector 16 Occ=2.000000D+00 E=-4.306703D-01
MO Center= -5.5D-01, 2.1D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.310559 2 S s 32 0.279810 2 S s
45 -0.261017 2 S pz 78 -0.179327 3 Cl px
80 0.163674 3 Cl pz 9 0.158032 1 C pz
31 -0.150850 2 S s 7 0.149678 1 C px
43 -0.148446 2 S px 42 -0.147089 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.047697D-01
MO Center= 5.5D-01, -2.1D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.380406 3 Cl py 70 -0.235646 3 Cl py
80 0.213133 3 Cl pz 82 0.205076 3 Cl py
8 0.187671 1 C py 76 0.174935 3 Cl py
12 0.141861 1 C py 44 0.142324 2 S py
71 -0.132027 3 Cl pz 4 0.117429 1 C py
Vector 18 Occ=2.000000D+00 E=-3.409859D-01
MO Center= 8.6D-01, -2.1D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.452693 3 Cl pz 83 0.296955 3 Cl pz
71 -0.280662 3 Cl pz 79 -0.253634 3 Cl py
77 0.214105 3 Cl pz 82 -0.166378 3 Cl py
70 0.157249 3 Cl py 45 0.149259 2 S pz
76 -0.119958 3 Cl py 9 -0.107457 1 C pz
Vector 19 Occ=2.000000D+00 E=-3.015002D-01
MO Center= -2.5D-01, 8.0D-02, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.358909 2 S py 79 -0.300126 3 Cl py
82 -0.216379 3 Cl py 45 0.201090 2 S pz
47 0.183771 2 S py 70 0.182567 3 Cl py
41 0.179729 2 S py 80 -0.168154 3 Cl pz
8 0.145989 1 C py 12 0.140017 1 C py
Vector 20 Occ=2.000000D+00 E=-2.544407D-01
MO Center= -1.0D+00, 3.4D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.496158 2 S px 46 0.314529 2 S px
40 0.249944 2 S px 45 -0.224080 2 S pz
37 -0.171075 2 S px 78 0.138268 3 Cl px
48 -0.135334 2 S pz 44 0.125548 2 S py
42 -0.108174 2 S pz 49 0.103343 2 S s
Vector 21 Occ=0.000000D+00 E=-1.175819D-01
MO Center= -5.7D-01, 4.5D-02, -8.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.368708 1 C py 44 -0.348512 2 S py
47 -0.309845 2 S py 8 0.290184 1 C py
13 0.206580 1 C pz 16 0.203739 1 C py
45 -0.195264 2 S pz 4 0.190817 1 C py
48 -0.173600 2 S pz 9 0.162584 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.689927D-02
MO Center= -3.7D-01, -6.0D-01, 1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.433750 1 C s 101 -1.775976 4 H s
84 -1.192720 3 Cl s 49 -0.856371 2 S s
10 0.806046 1 C s 85 0.594900 3 Cl px
100 -0.415545 4 H s 81 0.370099 3 Cl px
6 0.324258 1 C s 52 -0.275077 2 S pz
Vector 23 Occ=0.000000D+00 E= 2.196024D-04
MO Center= 7.2D-01, -5.6D-01, 9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.982131 3 Cl s 101 -2.169712 4 H s
14 -2.043509 1 C s 15 -1.878666 1 C px
85 -1.369034 3 Cl px 17 0.848451 1 C pz
16 -0.475372 1 C py 50 0.449932 2 S px
49 0.311171 2 S s 68 0.295926 3 Cl s
Vector 24 Occ=0.000000D+00 E= 2.975014D-02
MO Center= -1.7D+00, 8.3D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.498425 2 S s 84 -1.410066 3 Cl s
52 1.314353 2 S pz 15 1.066120 1 C px
50 0.934702 2 S px 51 -0.736406 2 S py
85 0.677548 3 Cl px 14 -0.537071 1 C s
17 0.533015 1 C pz 101 -0.533322 4 H s
Vector 25 Occ=0.000000D+00 E= 3.545343D-02
MO Center= 1.7D-01, 1.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.690251 2 S s 101 -2.830468 4 H s
17 2.190001 1 C pz 16 -1.227012 1 C py
50 1.145435 2 S px 100 -0.698513 4 H s
85 0.629302 3 Cl px 52 0.583681 2 S pz
15 0.500631 1 C px 84 -0.454896 3 Cl s
Vector 26 Occ=0.000000D+00 E= 4.917653D-02
MO Center= -5.1D-01, 7.3D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.939258 2 S py 47 -0.597386 2 S py
52 0.526245 2 S pz 48 -0.334702 2 S pz
86 0.324363 3 Cl py 16 0.309940 1 C py
82 -0.230441 3 Cl py 87 0.181735 3 Cl pz
17 0.173649 1 C pz 83 -0.129112 3 Cl pz
Vector 27 Occ=0.000000D+00 E= 6.114903D-02
MO Center= -1.1D+00, -7.0D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.754016 2 S s 14 -3.185017 1 C s
52 1.895403 2 S pz 101 -1.785724 4 H s
17 1.540968 1 C pz 51 -1.061956 2 S py
16 -0.863373 1 C py 87 -0.753082 3 Cl pz
46 0.585049 2 S px 86 0.421937 3 Cl py
Vector 28 Occ=0.000000D+00 E= 8.052747D-02
MO Center= -7.8D-02, -2.5D-02, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.135496 1 C s 84 -3.571982 3 Cl s
15 2.672631 1 C px 50 -1.178651 2 S px
101 -0.958988 4 H s 52 0.826558 2 S pz
87 0.748383 3 Cl pz 17 -0.594048 1 C pz
33 -0.494642 2 S s 49 0.468006 2 S s
Vector 29 Occ=0.000000D+00 E= 8.437376D-02
MO Center= 1.2D-01, 5.3D-02, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.406669 2 S py 86 -1.133292 3 Cl py
52 0.788131 2 S pz 87 -0.634961 3 Cl pz
47 -0.488544 2 S py 82 0.431831 3 Cl py
16 -0.383832 1 C py 48 -0.273722 2 S pz
83 0.241946 3 Cl pz 17 -0.215049 1 C pz
Vector 30 Occ=0.000000D+00 E= 8.935735D-02
MO Center= 1.1D+00, -3.7D-01, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.712538 3 Cl s 15 -1.354196 1 C px
14 -1.200979 1 C s 81 -1.056019 3 Cl px
101 -1.042519 4 H s 85 0.833695 3 Cl px
10 -0.783363 1 C s 50 -0.746557 2 S px
46 0.627731 2 S px 100 0.609683 4 H s
Vector 31 Occ=0.000000D+00 E= 1.010381D-01
MO Center= -6.3D-02, -2.0D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.366612 1 C py 86 -1.530943 3 Cl py
17 1.325381 1 C pz 51 -1.274703 2 S py
87 -0.857655 3 Cl pz 52 -0.714311 2 S pz
12 -0.369802 1 C py 82 0.349307 3 Cl py
13 -0.207206 1 C pz 83 0.195724 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.011623D-01
MO Center= -1.2D+00, -1.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.939205 2 S s 14 -7.305164 1 C s
17 4.626607 1 C pz 101 -3.479750 4 H s
16 -2.591902 1 C py 84 1.446067 3 Cl s
15 1.229433 1 C px 33 1.151021 2 S s
48 1.120613 2 S pz 52 0.936377 2 S pz
Vector 33 Occ=0.000000D+00 E= 1.175923D-01
MO Center= 4.1D-01, 1.6D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.325572 1 C s 49 -5.472986 2 S s
84 -3.799932 3 Cl s 15 2.936750 1 C px
50 -2.444690 2 S px 101 1.895016 4 H s
87 -1.670175 3 Cl pz 17 -1.219575 1 C pz
85 0.931144 3 Cl px 86 0.935771 3 Cl py
Vector 34 Occ=0.000000D+00 E= 1.262903D-01
MO Center= -1.2D+00, -9.1D-01, 1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.346300 1 C s 101 -7.194641 4 H s
17 3.466094 1 C pz 15 -2.068481 1 C px
16 -1.941978 1 C py 48 -0.904341 2 S pz
87 -0.722186 3 Cl pz 13 -0.704930 1 C pz
50 0.688675 2 S px 33 -0.636700 2 S s
Vector 35 Occ=0.000000D+00 E= 1.424614D-01
MO Center= -7.6D-01, 3.8D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.276651 1 C s 49 -16.998388 2 S s
84 -8.872585 3 Cl s 17 -5.460379 1 C pz
52 -4.929594 2 S pz 50 -3.212913 2 S px
85 3.160434 3 Cl px 16 3.059343 1 C py
51 2.761952 2 S py 101 2.285292 4 H s
Vector 36 Occ=0.000000D+00 E= 1.728526D-01
MO Center= 2.4D-01, -1.4D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.644648 2 S s 84 -13.295538 3 Cl s
15 7.200637 1 C px 17 4.568858 1 C pz
85 4.281096 3 Cl px 52 3.800397 2 S pz
16 -2.559828 1 C py 101 -2.314125 4 H s
51 -2.129288 2 S py 50 1.363256 2 S px
Vector 37 Occ=0.000000D+00 E= 1.837715D-01
MO Center= -5.8D-01, -4.0D-01, 7.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.535219 2 S s 17 7.032392 1 C pz
101 -6.668094 4 H s 84 5.370852 3 Cl s
100 -4.183899 4 H s 16 -3.940101 1 C py
14 -3.919219 1 C s 15 -3.668449 1 C px
10 1.354300 1 C s 46 1.182395 2 S px
Vector 38 Occ=0.000000D+00 E= 3.158129D-01
MO Center= -1.1D+00, 4.7D-01, -8.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.239248 2 S py 51 -1.626809 2 S py
48 1.254664 2 S pz 52 -0.911486 2 S pz
44 -0.753246 2 S py 45 -0.422043 2 S pz
12 -0.169183 1 C py 60 -0.158892 2 S d 0
16 0.147250 1 C py 93 -0.133704 3 Cl d -2
Vector 39 Occ=0.000000D+00 E= 3.163067D-01
MO Center= -8.5D-01, 5.8D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.865417 2 S s 17 3.198507 1 C pz
14 -2.595400 1 C s 48 2.511120 2 S pz
16 -1.792059 1 C py 101 -1.496402 4 H s
47 -1.406982 2 S py 100 -1.227334 4 H s
33 0.926049 2 S s 46 0.850722 2 S px
Vector 40 Occ=0.000000D+00 E= 3.299277D-01
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.639566 2 S px 50 -2.022559 2 S px
15 1.665510 1 C px 49 1.469567 2 S s
84 -1.450533 3 Cl s 100 0.966213 4 H s
81 0.930543 3 Cl px 43 -0.821625 2 S px
52 0.784787 2 S pz 51 -0.439704 2 S py
Vector 41 Occ=0.000000D+00 E= 3.567698D-01
MO Center= -4.0D-01, 7.0D-02, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.607452 2 S py 58 -0.466895 2 S d -2
48 0.340353 2 S pz 93 0.286411 3 Cl d -2
51 -0.274240 2 S py 16 -0.260697 1 C py
61 0.261594 2 S d 1 23 -0.230647 1 C d -2
44 -0.208845 2 S py 60 0.177246 2 S d 0
Vector 42 Occ=0.000000D+00 E= 3.658076D-01
MO Center= 1.1D-01, 2.0D-02, -3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.518315 2 S py 82 0.491106 3 Cl py
86 -0.452280 3 Cl py 51 -0.369381 2 S py
95 -0.319017 3 Cl d 0 44 -0.302500 2 S py
16 0.294582 1 C py 48 0.290388 2 S pz
83 0.275156 3 Cl pz 60 0.268118 2 S d 0
Vector 43 Occ=0.000000D+00 E= 3.708402D-01
MO Center= 3.9D-01, -9.5D-02, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.616877 1 C s 101 -2.684525 4 H s
100 -2.437223 4 H s 17 1.981441 1 C pz
15 -1.711638 1 C px 81 -1.667759 3 Cl px
85 1.604208 3 Cl px 46 1.244709 2 S px
16 -1.110164 1 C py 68 0.692762 3 Cl s
Vector 44 Occ=0.000000D+00 E= 3.843050D-01
MO Center= -6.3D-01, 6.6D-02, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.826721 1 C s 84 -2.295378 3 Cl s
101 -1.507070 4 H s 100 -1.422645 4 H s
11 -1.218727 1 C px 17 1.116583 1 C pz
15 1.076754 1 C px 48 -1.062369 2 S pz
10 0.698655 1 C s 16 -0.625596 1 C py
Vector 45 Occ=0.000000D+00 E= 4.032071D-01
MO Center= 5.2D-01, -3.2D-01, 5.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.486729 1 C pz 101 -3.127608 4 H s
49 2.920306 2 S s 100 -2.480771 4 H s
10 2.309495 1 C s 16 -1.953542 1 C py
84 1.715837 3 Cl s 15 -1.482619 1 C px
81 1.444946 3 Cl px 87 -1.273531 3 Cl pz
Vector 46 Occ=0.000000D+00 E= 4.245988D-01
MO Center= 1.1D+00, -4.1D-02, 7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.391723 1 C s 49 -2.907609 2 S s
81 1.993472 3 Cl px 11 1.340131 1 C px
84 -1.310151 3 Cl s 100 -1.232463 4 H s
52 -1.207881 2 S pz 13 1.053731 1 C pz
17 -0.926500 1 C pz 83 -0.918420 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 4.247347D-01
MO Center= 6.9D-01, -1.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.393697 3 Cl py 86 -1.060807 3 Cl py
83 0.780682 3 Cl pz 87 -0.594199 3 Cl pz
79 -0.578852 3 Cl py 58 0.338880 2 S d -2
80 -0.324256 3 Cl pz 93 0.250949 3 Cl d -2
95 0.244290 3 Cl d 0 16 0.231940 1 C py
Vector 48 Occ=0.000000D+00 E= 4.563604D-01
MO Center= 4.5D-01, -2.0D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.797530 2 S s 17 2.570241 1 C pz
101 -2.479973 4 H s 100 -2.155067 4 H s
14 -2.107033 1 C s 16 -1.440053 1 C py
15 -1.095650 1 C px 83 -1.038573 3 Cl pz
46 0.968922 2 S px 13 0.937422 1 C pz
Vector 49 Occ=0.000000D+00 E= 4.665533D-01
MO Center= 9.8D-02, -4.4D-02, 7.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.423062 3 Cl d 0 47 0.386148 2 S py
16 -0.369947 1 C py 60 0.352557 2 S d 0
12 0.315185 1 C py 8 -0.303181 1 C py
94 0.299107 3 Cl d -1 59 0.249301 2 S d -1
97 0.244256 3 Cl d 2 48 0.216284 2 S pz
Vector 50 Occ=0.000000D+00 E= 4.670963D-01
MO Center= -1.1D-01, -1.6D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.755079 1 C s 49 -6.145974 2 S s
17 -3.515944 1 C pz 84 -3.236987 3 Cl s
101 2.990763 4 H s 16 1.969871 1 C py
52 -1.464136 2 S pz 83 1.219627 3 Cl pz
50 -1.053343 2 S px 13 0.977610 1 C pz
Vector 51 Occ=0.000000D+00 E= 4.796950D-01
MO Center= 6.3D-01, -1.0D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.440985 3 Cl py 86 -0.857221 3 Cl py
83 0.807359 3 Cl pz 79 -0.696519 3 Cl py
47 -0.611809 2 S py 51 0.525733 2 S py
87 -0.480284 3 Cl pz 80 -0.390247 3 Cl pz
48 -0.342783 2 S pz 58 -0.334945 2 S d -2
Vector 52 Occ=0.000000D+00 E= 5.034859D-01
MO Center= -3.0D-01, -3.9D-01, 7.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.428560 3 Cl s 100 -3.714878 4 H s
11 -2.892019 1 C px 15 -1.926599 1 C px
81 -1.710906 3 Cl px 17 1.447109 1 C pz
101 -1.282312 4 H s 68 1.034796 3 Cl s
33 -0.924534 2 S s 14 -0.850213 1 C s
Vector 53 Occ=0.000000D+00 E= 5.456878D-01
MO Center= -5.5D-01, -4.0D-01, 7.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.473802 1 C py 16 -1.223723 1 C py
13 0.825737 1 C pz 51 0.741649 2 S py
8 -0.710689 1 C py 17 -0.685626 1 C pz
86 0.659963 3 Cl py 82 -0.626600 3 Cl py
47 -0.551666 2 S py 52 0.415531 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.907264D-01
MO Center= -8.0D-01, -2.6D-01, 4.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.941627 2 S s 13 3.207701 1 C pz
100 -3.171217 4 H s 14 -2.457605 1 C s
10 2.303900 1 C s 12 -1.797209 1 C py
32 -1.250567 2 S s 99 -1.245514 4 H s
101 1.104305 4 H s 84 0.829827 3 Cl s
Vector 55 Occ=0.000000D+00 E= 6.418502D-01
MO Center= -2.9D-01, -2.1D-02, 3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.118366 1 C s 49 -1.761439 2 S s
10 -1.519750 1 C s 11 1.476920 1 C px
83 -0.925927 3 Cl pz 15 -0.839446 1 C px
52 -0.819601 2 S pz 46 -0.815482 2 S px
17 -0.798955 1 C pz 87 0.707885 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 6.864126D-01
MO Center= -2.9D-01, -5.6D-02, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.007331 2 S s 14 -6.308498 1 C s
10 5.619731 1 C s 33 -3.234886 2 S s
84 -2.622330 3 Cl s 52 2.384317 2 S pz
15 2.345652 1 C px 11 -1.648479 1 C px
99 -1.642205 4 H s 17 1.351589 1 C pz
Vector 57 Occ=0.000000D+00 E= 7.354844D-01
MO Center= 3.6D-01, -3.0D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.525888 1 C s 84 -4.347838 3 Cl s
10 -1.786514 1 C s 13 -1.769322 1 C pz
99 1.708764 4 H s 15 1.420410 1 C px
101 -1.235478 4 H s 85 1.163089 3 Cl px
12 0.991312 1 C py 17 0.884210 1 C pz
Vector 58 Occ=0.000000D+00 E= 7.974734D-01
MO Center= -3.9D-01, -2.9D-01, 5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.564267 1 C py 13 0.876671 1 C pz
106 -0.774525 4 H py 82 -0.667283 3 Cl py
47 -0.655112 2 S py 16 -0.464733 1 C py
51 0.456153 2 S py 93 0.449848 3 Cl d -2
107 -0.433966 4 H pz 60 -0.374828 2 S d 0
Vector 59 Occ=0.000000D+00 E= 8.011820D-01
MO Center= -3.6D-01, -1.2D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.280407 1 C s 49 -3.565429 2 S s
10 -2.990106 1 C s 33 2.885881 2 S s
84 -2.827248 3 Cl s 13 2.497424 1 C pz
17 -1.929427 1 C pz 101 1.612739 4 H s
15 1.475253 1 C px 68 1.452596 3 Cl s
Vector 60 Occ=0.000000D+00 E= 8.558333D-01
MO Center= -8.3D-01, 2.3D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.741416 2 S s 14 -2.897526 1 C s
17 2.317614 1 C pz 33 1.652239 2 S s
32 -1.425986 2 S s 16 -1.298511 1 C py
6 -1.018594 1 C s 101 -0.967249 4 H s
13 -0.873969 1 C pz 48 0.800532 2 S pz
Vector 61 Occ=0.000000D+00 E= 9.532429D-01
MO Center= 2.5D-02, -3.9D-01, 6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.012026 3 Cl s 11 -1.935987 1 C px
49 -1.675614 2 S s 15 -1.382104 1 C px
85 -1.380876 3 Cl px 67 1.355916 3 Cl s
10 -1.348182 1 C s 14 -1.037563 1 C s
13 -0.936232 1 C pz 99 0.868069 4 H s
Vector 62 Occ=0.000000D+00 E= 9.778375D-01
MO Center= -2.7D-01, -2.3D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.094856 1 C d -2 26 -0.613421 1 C d 1
93 0.554914 3 Cl d -2 60 0.464523 2 S d 0
82 -0.459587 3 Cl py 25 0.404450 1 C d 0
59 0.328413 2 S d -1 96 -0.310907 3 Cl d 1
47 0.298878 2 S py 24 0.285933 1 C d -1
Vector 63 Occ=0.000000D+00 E= 1.062857D+00
MO Center= -6.5D-01, -1.3D-01, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.143332 1 C s 33 -5.044866 2 S s
13 -2.675042 1 C pz 11 -2.374052 1 C px
49 2.003969 2 S s 14 -1.812990 1 C s
48 -1.712674 2 S pz 12 1.498773 1 C py
45 -1.406628 2 S pz 99 -1.288913 4 H s
Vector 64 Occ=0.000000D+00 E= 1.068222D+00
MO Center= -5.0D-01, -3.7D-01, 6.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.202489 4 H py 25 -1.058178 1 C d 0
24 -0.748175 1 C d -1 107 0.673753 4 H pz
27 -0.610934 1 C d 2 23 0.454919 1 C d -2
58 -0.346259 2 S d -2 26 -0.254882 1 C d 1
44 -0.225744 2 S py 60 -0.219503 2 S d 0
Vector 65 Occ=0.000000D+00 E= 1.197042D+00
MO Center= 7.7D-01, -3.0D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330768 3 Cl s 11 -3.147306 1 C px
84 -3.115144 3 Cl s 14 2.883725 1 C s
10 -2.657787 1 C s 67 -2.273082 3 Cl s
81 -2.281347 3 Cl px 49 1.776927 2 S s
85 1.680751 3 Cl px 100 -1.560942 4 H s
Vector 66 Occ=0.000000D+00 E= 1.242194D+00
MO Center= -3.2D-01, -2.9D-01, 5.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.332958 1 C s 68 -3.805725 3 Cl s
84 2.327804 3 Cl s 100 -1.994109 4 H s
49 1.919036 2 S s 14 -1.872249 1 C s
17 1.805179 1 C pz 101 -1.612011 4 H s
11 1.579048 1 C px 15 -1.560852 1 C px
Vector 67 Occ=0.000000D+00 E= 1.332337D+00
MO Center= -3.3D-01, -3.9D-01, 7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.373563 2 S s 14 3.224344 1 C s
33 3.121514 2 S s 10 -2.813275 1 C s
13 2.307521 1 C pz 45 1.995449 2 S pz
26 1.666963 1 C d 1 17 -1.350342 1 C pz
12 -1.292857 1 C py 43 1.290455 2 S px
Vector 68 Occ=0.000000D+00 E= 1.414819D+00
MO Center= -7.9D-01, -5.7D-01, 1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.331513 1 C s 99 -4.531617 4 H s
100 -3.037632 4 H s 14 -2.254672 1 C s
107 2.197256 4 H pz 13 1.895611 1 C pz
105 -1.698366 4 H px 84 1.559317 3 Cl s
24 -1.387257 1 C d -1 11 -1.378345 1 C px
Vector 69 Occ=0.000000D+00 E= 1.667634D+00
MO Center= -1.2D+00, 4.3D-01, -7.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.801109 2 S py 41 -1.572118 2 S py
47 -1.191804 2 S py 45 1.009124 2 S pz
42 -0.880826 2 S pz 48 -0.667744 2 S pz
51 0.635525 2 S py 38 0.360483 2 S py
52 0.356073 2 S pz 39 0.201971 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.722183D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.055589 2 S px 40 -1.559317 2 S px
46 -1.242084 2 S px 49 -1.175934 2 S s
42 0.783729 2 S pz 45 -0.765314 2 S pz
10 -0.742324 1 C s 101 0.732608 4 H s
48 0.663469 2 S pz 52 -0.616174 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.903012D+00
MO Center= -1.2D+00, 4.6D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.193487 2 S s 10 3.170382 1 C s
14 -3.040333 1 C s 33 -2.873006 2 S s
45 -2.546608 2 S pz 43 -1.671638 2 S px
13 -1.640031 1 C pz 44 1.426812 2 S py
42 1.358069 2 S pz 17 1.118571 1 C pz
Vector 72 Occ=0.000000D+00 E= 2.120893D+00
MO Center= -9.9D-01, 3.8D-01, -6.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.833456 2 S d -2 58 -0.537495 2 S d -2
56 -0.466970 2 S d 1 79 0.456745 3 Cl py
76 -0.453397 3 Cl py 55 -0.346925 2 S d 0
61 0.301149 2 S d 1 82 -0.292852 3 Cl py
80 0.255905 3 Cl pz 77 -0.254029 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.134563D+00
MO Center= -1.1D+00, 4.0D-01, -7.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.621146 1 C s 84 -1.217242 3 Cl s
57 -0.859978 2 S d 2 62 0.564230 2 S d 2
54 0.517372 2 S d -1 15 0.416941 1 C px
59 -0.350788 2 S d -1 56 -0.337450 2 S d 1
85 0.337674 3 Cl px 49 -0.319781 2 S s
Vector 74 Occ=0.000000D+00 E= 2.219817D+00
MO Center= -8.9D-01, 3.5D-01, -6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.729575 2 S d 0 79 0.657066 3 Cl py
60 -0.644427 2 S d 0 76 -0.597160 3 Cl py
54 0.515804 2 S d -1 59 -0.455604 2 S d -1
57 0.421221 2 S d 2 82 -0.416121 3 Cl py
62 -0.372061 2 S d 2 80 0.368138 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.234879D+00
MO Center= -4.5D-01, 1.9D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.983558 4 H s 84 -0.798117 3 Cl s
15 0.703284 1 C px 56 -0.650151 2 S d 1
13 -0.643476 1 C pz 61 0.636326 2 S d 1
33 -0.580339 2 S s 101 0.566844 4 H s
17 -0.447612 1 C pz 78 -0.440112 3 Cl px
Vector 76 Occ=0.000000D+00 E= 2.235569D+00
MO Center= 8.4D-01, -1.3D-01, 2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.680408 3 Cl py 76 1.539461 3 Cl py
82 0.951345 3 Cl py 80 -0.941524 3 Cl pz
77 0.862554 3 Cl pz 70 -0.601580 3 Cl py
83 0.533038 3 Cl pz 86 -0.459783 3 Cl py
53 0.375688 2 S d -2 71 -0.337063 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.267204D+00
MO Center= 6.8D-01, -1.6D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.581360 3 Cl pz 77 -1.413771 3 Cl pz
99 -1.180117 4 H s 83 -0.995474 3 Cl pz
33 0.969449 2 S s 14 -0.931173 1 C s
79 -0.886006 3 Cl py 76 0.792109 3 Cl py
45 0.626737 2 S pz 13 0.608719 1 C pz
Vector 78 Occ=0.000000D+00 E= 2.332652D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.811087 3 Cl d 0 89 0.573438 3 Cl d -1
95 -0.538310 3 Cl d 0 92 0.468281 3 Cl d 2
94 -0.380585 3 Cl d -1 97 -0.310793 3 Cl d 2
44 0.152081 2 S py 25 0.127599 1 C d 0
47 -0.109132 2 S py 106 -0.103457 4 H py
Vector 79 Occ=0.000000D+00 E= 2.333755D+00
MO Center= 5.3D-01, -3.8D-02, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.409697 2 S s 14 2.380944 1 C s
10 -1.839249 1 C s 33 1.476451 2 S s
17 -1.159829 1 C pz 11 0.892266 1 C px
84 -0.882764 3 Cl s 45 0.877529 2 S pz
101 0.828483 4 H s 89 0.670510 3 Cl d -1
Vector 80 Occ=0.000000D+00 E= 2.369395D+00
MO Center= 8.8D-01, -1.1D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.514488 3 Cl px 14 1.387096 1 C s
84 -1.221236 3 Cl s 75 1.201638 3 Cl px
33 -1.030142 2 S s 11 -0.791093 1 C px
68 0.715304 3 Cl s 81 0.678766 3 Cl px
15 0.587908 1 C px 45 -0.540318 2 S pz
Vector 81 Occ=0.000000D+00 E= 2.448379D+00
MO Center= 5.3D-01, -5.4D-02, 9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -2.216069 2 S s 10 2.065556 1 C s
84 1.667166 3 Cl s 14 -1.507561 1 C s
45 -1.107974 2 S pz 13 -0.948082 1 C pz
43 -0.915330 2 S px 78 0.846485 3 Cl px
15 -0.768773 1 C px 61 0.752556 2 S d 1
Vector 82 Occ=0.000000D+00 E= 2.450267D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.965921 3 Cl d -2 93 -0.841041 3 Cl d -2
91 -0.541179 3 Cl d 1 96 0.471214 3 Cl d 1
12 -0.457911 1 C py 23 -0.290422 1 C d -2
13 -0.256578 1 C pz 82 0.243310 3 Cl py
26 0.162716 1 C d 1 16 0.139050 1 C py
Vector 83 Occ=0.000000D+00 E= 2.529480D+00
MO Center= 4.7D-01, -2.0D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -2.712373 2 S s 10 2.645596 1 C s
14 -2.075557 1 C s 99 -1.556493 4 H s
45 -1.355130 2 S pz 11 -1.346660 1 C px
13 -1.196659 1 C pz 49 0.850556 2 S s
43 -0.771158 2 S px 44 0.759251 2 S py
Vector 84 Occ=0.000000D+00 E= 2.654759D+00
MO Center= -3.8D-01, -2.9D-01, 5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.423563 1 C py 4 -1.138789 1 C py
9 0.797594 1 C pz 12 -0.790166 1 C py
5 -0.638040 1 C pz 16 0.478753 1 C py
13 -0.442712 1 C pz 51 -0.304878 2 S py
79 -0.276465 3 Cl py 17 0.268236 1 C pz
Vector 85 Occ=0.000000D+00 E= 2.698972D+00
MO Center= 2.2D-01, -3.2D-01, 5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.454125 4 H s 68 -2.226009 3 Cl s
13 -1.796642 1 C pz 11 1.780186 1 C px
10 1.723705 1 C s 78 1.568936 3 Cl px
33 -1.463015 2 S s 12 1.006621 1 C py
101 -0.993595 4 H s 75 -0.973089 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.792737D+00
MO Center= -8.3D-02, -4.5D-01, 8.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.792004 1 C s 14 -4.052038 1 C s
99 -3.973128 4 H s 68 -2.037420 3 Cl s
49 1.869390 2 S s 78 1.499156 3 Cl px
33 -1.236360 2 S s 98 1.177003 4 H s
107 1.179166 4 H pz 13 0.939075 1 C pz
Vector 87 Occ=0.000000D+00 E= 3.181017D+00
MO Center= -5.0D-01, -4.0D-01, 7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.742376 4 H s 33 1.174775 2 S s
10 -1.121147 1 C s 100 -1.091277 4 H s
7 0.921480 1 C px 17 0.866251 1 C pz
24 0.826236 1 C d -1 101 -0.755182 4 H s
84 0.749972 3 Cl s 25 -0.625603 1 C d 0
Vector 88 Occ=0.000000D+00 E= 3.186596D+00
MO Center= -4.3D-01, -3.2D-01, 5.7D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.677175 1 C d 0 25 -0.507365 1 C d 0
19 0.478774 1 C d -1 18 -0.460029 1 C d -2
22 0.390964 1 C d 2 103 0.379812 4 H py
24 -0.358728 1 C d -1 12 0.317929 1 C py
23 0.314352 1 C d -2 27 -0.292935 1 C d 2
Vector 89 Occ=0.000000D+00 E= 3.208341D+00
MO Center= -3.5D-01, -2.4D-01, 4.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.531485 3 Cl s 10 2.339216 1 C s
78 1.963956 3 Cl px 7 1.630274 1 C px
99 -1.253663 4 H s 14 -1.179048 1 C s
9 1.049508 1 C pz 27 1.025121 1 C d 2
3 -0.996366 1 C px 11 0.903258 1 C px
Vector 90 Occ=0.000000D+00 E= 3.271300D+00
MO Center= -4.1D-01, -2.9D-01, 5.2D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.880151 1 C d -2 23 -0.604832 1 C d -2
21 -0.493130 1 C d 1 20 0.422849 1 C d 0
26 0.338875 1 C d 1 25 -0.315271 1 C d 0
19 0.298951 1 C d -1 22 0.244130 1 C d 2
24 -0.222893 1 C d -1 82 0.192311 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.341205D+00
MO Center= -3.3D-01, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.450551 4 H s 9 -1.997743 1 C pz
7 1.657186 1 C px 68 -1.278360 3 Cl s
10 -1.255490 1 C s 78 1.187769 3 Cl px
107 -1.161623 4 H pz 8 1.119295 1 C py
11 0.949147 1 C px 5 0.900666 1 C pz
Vector 92 Occ=0.000000D+00 E= 3.415812D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.748968 4 H s 14 1.524756 1 C s
26 -1.449802 1 C d 1 9 -1.292173 1 C pz
23 -0.812294 1 C d -2 33 -0.736774 2 S s
8 0.723978 1 C py 21 0.690401 1 C d 1
45 -0.650807 2 S pz 22 -0.598810 1 C d 2
Vector 93 Occ=0.000000D+00 E= 3.514487D+00
MO Center= -3.7D-01, -3.3D-01, 5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.340291 2 S s 10 1.315636 1 C s
49 1.095586 2 S s 14 -1.087646 1 C s
25 0.865924 1 C d 0 11 -0.842885 1 C px
13 -0.842631 1 C pz 26 -0.713949 1 C d 1
22 0.683581 1 C d 2 27 -0.680982 1 C d 2
Vector 94 Occ=0.000000D+00 E= 3.883158D+00
MO Center= -8.3D-01, -6.9D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.032090 4 H py 106 -0.837753 4 H py
104 0.578258 4 H pz 107 -0.469375 4 H pz
12 0.370405 1 C py 20 -0.308056 1 C d 0
25 0.284069 1 C d 0 19 -0.217793 1 C d -1
13 0.207530 1 C pz 24 0.200835 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.971139D+00
MO Center= -8.4D-01, -7.0D-01, 1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.090245 1 C px 102 1.081293 4 H px
105 -1.071728 4 H px 33 0.901917 2 S s
84 -0.670237 3 Cl s 49 0.651683 2 S s
13 0.617208 1 C pz 68 -0.544470 3 Cl s
104 0.488420 4 H pz 107 -0.460595 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.673522D+00
MO Center= -7.4D-01, -6.1D-01, 1.1D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.909750 1 C s 100 -1.416880 4 H s
104 -0.992351 4 H pz 84 0.609337 3 Cl s
107 0.585802 4 H pz 102 0.575274 4 H px
9 -0.567717 1 C pz 103 0.555993 4 H py
68 -0.507268 3 Cl s 21 -0.479417 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.852884D+00
MO Center= -1.2D+00, 4.1D-01, -7.4D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.995381 2 S s 30 -2.546094 2 S s
32 -1.834333 2 S s 49 0.806940 2 S s
17 0.700759 1 C pz 14 -0.680796 1 C s
10 0.664928 1 C s 45 -0.524901 2 S pz
29 0.453101 2 S s 33 0.429380 2 S s
Vector 98 Occ=0.000000D+00 E= 9.742551D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.201008 3 Cl s 65 -2.676590 3 Cl s
67 -2.096433 3 Cl s 84 -1.933696 3 Cl s
68 1.853410 3 Cl s 14 1.386741 1 C s
10 -0.965713 1 C s 85 0.769074 3 Cl px
15 0.684252 1 C px 81 -0.541420 3 Cl px
Vector 99 Occ=0.000000D+00 E= 1.728815D+01
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200877 2 S py 35 -1.057207 2 S py
41 -0.829068 2 S py 39 0.672827 2 S pz
36 -0.592332 2 S pz 44 0.518631 2 S py
42 -0.464510 2 S pz 47 -0.302342 2 S py
45 0.290578 2 S pz 48 -0.169396 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732503D+01
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.173945 2 S px 34 -1.030960 2 S px
40 -0.822610 2 S px 39 -0.633189 2 S pz
36 0.556038 2 S pz 43 0.550320 2 S px
42 0.443672 2 S pz 38 0.354764 2 S py
46 -0.316157 2 S px 35 -0.311538 2 S py
Vector 101 Occ=0.000000D+00 E= 1.756555D+01
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.195640 1 C s 14 -1.156175 1 C s
39 -1.046161 2 S pz 49 1.047071 2 S s
33 -1.009190 2 S s 36 0.902101 2 S pz
45 -0.856171 2 S pz 42 0.830427 2 S pz
37 -0.741065 2 S px 34 0.639095 2 S px
Vector 102 Occ=0.000000D+00 E= 2.351365D+01
MO Center= -4.0D-01, -2.8D-01, 5.0D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.196937 1 C s 1 2.024063 1 C s
6 0.635365 1 C s 99 -0.636009 4 H s
49 -0.460662 2 S s 14 0.420245 1 C s
72 -0.268636 3 Cl px 69 -0.259438 3 Cl px
17 -0.222356 1 C pz 107 0.216319 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579695D+01
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003725 3 Cl py 70 2.975032 3 Cl py
76 -2.115625 3 Cl py 74 1.682926 3 Cl pz
71 1.666850 3 Cl pz 77 -1.185342 3 Cl pz
79 1.108161 3 Cl py 80 0.620880 3 Cl pz
82 -0.525991 3 Cl py 83 -0.294702 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.595684D+01
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.008373 3 Cl pz 71 2.984032 3 Cl pz
77 -2.145862 3 Cl pz 73 -1.685530 3 Cl py
70 -1.671893 3 Cl py 76 1.202283 3 Cl py
80 1.174561 3 Cl pz 79 -0.658083 3 Cl py
49 0.589997 2 S s 14 -0.549912 1 C s
Vector 105 Occ=0.000000D+00 E= 2.697222D+01
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.537743 3 Cl px 72 3.532307 3 Cl px
75 -2.743484 3 Cl px 78 1.991986 3 Cl px
10 1.669031 1 C s 68 -1.406439 3 Cl s
14 -1.240615 1 C s 84 0.776928 3 Cl s
11 0.750110 1 C px 49 0.576738 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890088D+02
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.879833 2 S s 28 -1.538477 2 S s
30 -1.361089 2 S s 31 0.903178 2 S s
32 -0.395785 2 S s 49 0.160285 2 S s
17 0.146834 1 C pz 14 -0.145927 1 C s
10 0.120658 1 C s 33 0.117336 2 S s
Vector 107 Occ=0.000000D+00 E= 2.157366D+02
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918752 3 Cl s 63 -1.542482 3 Cl s
65 -1.457604 3 Cl s 66 0.998632 3 Cl s
67 -0.475160 3 Cl s 84 -0.444398 3 Cl s
68 0.418131 3 Cl s 14 0.310901 1 C s
10 -0.210942 1 C s 85 0.175307 3 Cl px
center of mass
--------------
x = 0.05199184 y = 0.01131449 z = -0.02019425
moments of inertia (a.u.)
------------------
152.343349232427 96.345103545518 -171.959789734754
96.345103545518 501.366096891919 64.962244034359
-171.959789734754 64.962244034359 421.816593717579
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.055469 0.027735 0.027735 -0.000000
1 0 1 0 -0.278796 -0.139398 -0.139398 -0.000000
1 0 0 1 0.497602 0.248801 0.248801 -0.000000
2 2 0 0 -24.338274 -107.845785 -107.845785 191.353295
2 1 1 0 0.411862 23.381631 23.381631 -46.351399
2 1 0 1 -0.735103 -41.732279 -41.732279 82.729455
2 0 2 0 -23.352702 -21.229030 -21.229030 19.105357
2 0 1 1 -0.460270 16.819748 16.819748 -34.099766
2 0 0 2 -22.789085 -41.825643 -41.825643 60.862201
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.759061 -0.526878 0.940380 0.025965 -0.021080 0.037624
2 S -2.242969 0.828301 -1.478375 -0.005392 0.018020 -0.032162
3 Cl 2.479249 -0.509361 0.909124 -0.010710 0.007424 -0.013250
4 H -1.705361 -1.432416 2.556606 -0.009863 -0.004364 0.007789
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.20 |
----------------------------------------
| WALL | 0.00 | 4.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -897.13366537 0.0D+00 0.03505 0.01252 0.00000 0.00000 11.0
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 1.66408 0.03505
2 Stretch 1 3 1.71374 -0.01054
3 Stretch 1 4 1.10085 0.01244
4 Bend 2 1 3 117.52261 -0.01576
5 Bend 2 1 4 124.78593 0.00528
6 Bend 3 1 4 117.69145 0.01048
7 Torsion 2 1 3 4 179.99989 -0.00000
8 Torsion 2 1 4 3 -179.99988 0.00000
9 Torsion 3 1 2 4 -179.99988 0.00000
10 Torsion 2 4 1 3 179.99988 -0.00000
11 Torsion 3 2 1 4 179.99988 -0.00000
12 Torsion 2 3 1 4 -179.99989 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 11.1
Time prior to 1st pass: 11.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1354708071 -1.02D+03 2.18D-03 1.64D-02 11.7
d= 0,ls=0.0,diis 2 -897.1390580760 -3.59D-03 9.01D-04 1.87D-03 12.4
d= 0,ls=0.0,diis 3 -897.1386528344 4.05D-04 5.11D-04 4.78D-03 13.0
d= 0,ls=0.0,diis 4 -897.1393144713 -6.62D-04 1.93D-04 2.64D-04 13.7
d= 0,ls=0.0,diis 5 -897.1393483957 -3.39D-05 2.42D-05 3.93D-06 14.3
d= 0,ls=0.0,diis 6 -897.1393488754 -4.80D-07 7.50D-06 4.64D-07 14.9
Total DFT energy = -897.139348875357
One electron energy = -1478.003338268190
Coulomb energy = 519.325720112851
Exchange-Corr. energy = -59.700651843110
Nuclear repulsion energy = 121.238921123092
Numeric. integr. density = 39.999999833279
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015878D+02
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654075 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886329D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654369 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030752D+01
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563029 1 C s 2 0.463621 1 C s
Vector 4 Occ=2.000000D+00 E=-9.501986D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610275 3 Cl s 65 0.497675 3 Cl s
64 -0.326962 3 Cl s 63 -0.121798 3 Cl s
67 0.060065 3 Cl s 84 0.031049 3 Cl s
68 -0.028866 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.949728D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592950 2 S s 30 0.517246 2 S s
29 -0.320137 2 S s 28 -0.119616 2 S s
32 0.054511 2 S s
Vector 6 Occ=2.000000D+00 E=-7.266093D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.231626 3 Cl px 72 0.333042 3 Cl px
71 0.058079 3 Cl pz 75 0.052987 3 Cl px
70 -0.032538 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.257918D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076445 3 Cl py 71 0.603110 3 Cl pz
73 0.290997 3 Cl py 74 0.163040 3 Cl pz
76 0.045631 3 Cl py 77 0.025566 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.255958D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.074964 3 Cl pz 70 -0.602281 3 Cl py
74 0.290582 3 Cl pz 73 -0.162807 3 Cl py
69 -0.066598 3 Cl px 77 0.045367 3 Cl pz
76 -0.025418 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.912096D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.511390 2 S pz 37 0.395196 2 S px
38 -0.286529 2 S py 36 0.273291 2 S pz
34 0.211190 2 S px 35 -0.153124 2 S py
42 0.044594 2 S pz 40 0.034428 2 S px
Vector 10 Occ=2.000000D+00 E=-5.911767D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617153 2 S py 39 0.345785 2 S pz
35 0.329607 2 S py 36 0.184676 2 S pz
41 0.052205 2 S py 42 0.029250 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.903372D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.586579 2 S px 39 -0.344979 2 S pz
34 0.313662 2 S px 38 0.193286 2 S py
36 -0.184476 2 S pz 35 0.103358 2 S py
40 0.048962 2 S px 42 -0.028804 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.107519D-01
MO Center= 6.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.489669 3 Cl s 68 0.444765 3 Cl s
66 -0.323658 3 Cl s 6 0.278627 1 C s
65 -0.174342 3 Cl s 32 0.147876 2 S s
84 -0.126765 3 Cl s 2 -0.102493 1 C s
78 -0.093592 3 Cl px 64 0.086218 3 Cl s
Vector 13 Occ=2.000000D+00 E=-7.864900D-01
MO Center= -4.3D-01, 2.6D-02, -4.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.466746 2 S s 67 -0.322847 3 Cl s
68 -0.299736 3 Cl s 33 0.267408 2 S s
31 -0.259606 2 S s 6 0.243878 1 C s
66 0.207513 3 Cl s 30 -0.154488 2 S s
10 0.136005 1 C s 65 0.112319 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.124970D-01
MO Center= -3.3D-01, -2.2D-01, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.379408 2 S s 6 -0.296709 1 C s
33 0.276569 2 S s 68 0.225622 3 Cl s
10 -0.213953 1 C s 31 -0.203740 2 S s
67 0.203822 3 Cl s 99 -0.184838 4 H s
78 0.151435 3 Cl px 9 -0.138203 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.913322D-01
MO Center= 2.9D-01, -3.0D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.330915 3 Cl px 7 -0.216583 1 C px
69 -0.211075 3 Cl px 68 0.171584 3 Cl s
99 0.161786 4 H s 75 0.154112 3 Cl px
3 -0.140301 1 C px 67 0.137444 3 Cl s
9 0.135666 1 C pz 81 0.131688 3 Cl px
Vector 16 Occ=2.000000D+00 E=-4.351520D-01
MO Center= -6.6D-01, 2.2D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.320635 2 S s 32 0.284484 2 S s
45 -0.259450 2 S pz 78 -0.193813 3 Cl px
43 -0.171256 2 S px 9 0.159194 1 C pz
31 -0.154559 2 S s 7 0.148054 1 C px
42 -0.148245 2 S pz 44 0.145364 2 S py
Vector 17 Occ=2.000000D+00 E=-4.032268D-01
MO Center= 4.9D-01, -2.1D-01, 3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.370753 3 Cl py 70 -0.229380 3 Cl py
80 0.207725 3 Cl pz 82 0.200436 3 Cl py
8 0.191976 1 C py 76 0.170130 3 Cl py
44 0.157012 2 S py 12 0.144101 1 C py
71 -0.128517 3 Cl pz 4 0.120119 1 C py
Vector 18 Occ=2.000000D+00 E=-3.394063D-01
MO Center= 9.7D-01, -2.6D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.463767 3 Cl pz 83 0.303838 3 Cl pz
71 -0.287276 3 Cl pz 79 -0.259839 3 Cl py
77 0.219040 3 Cl pz 82 -0.170234 3 Cl py
70 0.160955 3 Cl py 76 -0.122724 3 Cl py
45 0.111840 2 S pz 9 -0.099751 1 C pz
Vector 19 Occ=2.000000D+00 E=-3.079865D-01
MO Center= -2.1D-01, 4.9D-02, -8.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.351048 2 S py 79 -0.311463 3 Cl py
82 -0.220935 3 Cl py 45 0.196685 2 S pz
70 0.190162 3 Cl py 41 0.176959 2 S py
47 0.176191 2 S py 80 -0.174506 3 Cl pz
76 -0.145522 3 Cl py 8 0.141106 1 C py
Vector 20 Occ=2.000000D+00 E=-2.592557D-01
MO Center= -1.0D+00, 3.3D-01, -5.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.464688 2 S px 46 0.292504 2 S px
45 -0.265200 2 S pz 40 0.233795 2 S px
37 -0.160237 2 S px 48 -0.160055 2 S pz
44 0.148587 2 S py 78 0.146359 3 Cl px
42 -0.131728 2 S pz 49 0.113698 2 S s
Vector 21 Occ=0.000000D+00 E=-1.134487D-01
MO Center= -6.1D-01, 5.4D-02, -9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372019 1 C py 44 -0.352557 2 S py
47 -0.321331 2 S py 8 0.289740 1 C py
16 0.217166 1 C py 13 0.208434 1 C pz
45 -0.197530 2 S pz 4 0.190159 1 C py
48 -0.180035 2 S pz 9 0.162335 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.505980D-02
MO Center= -1.3D-01, -5.0D-01, 8.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.746038 1 C s 101 -1.522069 4 H s
84 -1.511531 3 Cl s 49 -1.070687 2 S s
10 0.802966 1 C s 85 0.716421 3 Cl px
81 0.400881 3 Cl px 50 -0.331235 2 S px
6 0.326996 1 C s 100 -0.320993 4 H s
Vector 23 Occ=0.000000D+00 E=-2.381020D-03
MO Center= 2.9D-01, -6.1D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.662093 3 Cl s 101 -2.337366 4 H s
15 -1.782170 1 C px 14 -1.484095 1 C s
85 -1.185719 3 Cl px 17 0.831254 1 C pz
50 0.494969 2 S px 16 -0.465737 1 C py
68 0.268685 3 Cl s 67 0.219716 3 Cl s
Vector 24 Occ=0.000000D+00 E= 3.085932D-02
MO Center= -1.7D+00, 7.9D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.542097 3 Cl s 52 -1.165456 2 S pz
15 -1.074179 1 C px 50 -0.897153 2 S px
85 -0.788218 3 Cl px 49 -0.774034 2 S s
51 0.652981 2 S py 33 -0.424634 2 S s
46 0.349121 2 S px 87 -0.272280 3 Cl pz
Vector 25 Occ=0.000000D+00 E= 3.473707D-02
MO Center= 2.4D-01, 1.7D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.494406 2 S s 101 -2.966645 4 H s
17 2.477549 1 C pz 16 -1.388119 1 C py
50 1.293651 2 S px 84 -0.978198 3 Cl s
15 0.962268 1 C px 85 0.850674 3 Cl px
100 -0.700758 4 H s 52 0.677124 2 S pz
Vector 26 Occ=0.000000D+00 E= 4.901578D-02
MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.999783 2 S py 47 -0.606124 2 S py
52 0.560154 2 S pz 48 -0.339599 2 S pz
86 0.337787 3 Cl py 16 0.240993 1 C py
82 -0.232517 3 Cl py 87 0.189256 3 Cl pz
17 0.135018 1 C pz 83 -0.130275 3 Cl pz
Vector 27 Occ=0.000000D+00 E= 6.064292D-02
MO Center= -1.1D+00, -6.6D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.152118 2 S s 14 -4.066724 1 C s
52 2.237424 2 S pz 101 -2.225198 4 H s
17 1.960401 1 C pz 51 -1.253583 2 S py
16 -1.098372 1 C py 87 -0.773661 3 Cl pz
46 0.558100 2 S px 50 0.452433 2 S px
Vector 28 Occ=0.000000D+00 E= 8.337738D-02
MO Center= -2.3D-01, -9.6D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.740830 1 C s 84 -3.900183 3 Cl s
15 2.906891 1 C px 101 -1.636742 4 H s
50 -1.189009 2 S px 52 0.965194 2 S pz
49 0.937446 2 S s 87 0.819651 3 Cl pz
51 -0.540777 2 S py 85 0.464938 3 Cl px
Vector 29 Occ=0.000000D+00 E= 8.418934D-02
MO Center= 2.3D-01, -7.2D-03, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.342280 2 S py 86 -1.156058 3 Cl py
52 0.752051 2 S pz 87 -0.647719 3 Cl pz
47 -0.471993 2 S py 82 0.444074 3 Cl py
16 -0.348032 1 C py 48 -0.264448 2 S pz
83 0.248806 3 Cl pz 17 -0.194992 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.147433D-02
MO Center= 8.8D-01, -1.8D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.948399 3 Cl s 50 -1.227263 2 S px
81 -1.043115 3 Cl px 85 1.002844 3 Cl px
49 -0.964021 2 S s 10 -0.854255 1 C s
15 -0.818766 1 C px 46 0.735484 2 S px
100 0.675244 4 H s 17 -0.546251 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.043774D-01
MO Center= -1.5D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.515735 1 C py 86 -1.550823 3 Cl py
17 1.409496 1 C pz 51 -1.392709 2 S py
87 -0.868893 3 Cl pz 52 -0.780313 2 S pz
12 -0.381051 1 C py 82 0.333013 3 Cl py
13 -0.213496 1 C pz 83 0.186581 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.109884D-01
MO Center= -2.0D-01, -1.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.721241 2 S s 17 3.721647 1 C pz
15 3.181578 1 C px 101 -2.297052 4 H s
14 -2.262141 1 C s 16 -2.085157 1 C py
87 -1.720021 3 Cl pz 84 -1.679698 3 Cl s
33 0.997407 2 S s 86 0.963693 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.170712D-01
MO Center= -2.8D-01, -8.6D-02, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.815588 1 C s 49 -10.313259 2 S s
84 -3.794228 3 Cl s 17 -3.685845 1 C pz
101 3.632190 4 H s 16 2.065104 1 C py
50 -2.016458 2 S px 48 -1.235650 2 S pz
15 1.116511 1 C px 85 1.068067 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.279848D-01
MO Center= -1.2D+00, -7.8D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.255572 1 C s 101 -6.912575 4 H s
15 -2.975841 1 C px 17 2.743865 1 C pz
49 -1.846644 2 S s 16 -1.537329 1 C py
48 -0.939111 2 S pz 84 0.866127 3 Cl s
33 -0.744572 2 S s 13 -0.643907 1 C pz
Vector 35 Occ=0.000000D+00 E= 1.433854D-01
MO Center= -8.0D-01, 3.1D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.399726 1 C s 49 -14.710219 2 S s
84 -9.323279 3 Cl s 52 -4.297490 2 S pz
17 -3.613898 1 C pz 50 -3.284695 2 S px
85 3.223137 3 Cl px 51 2.407796 2 S py
16 2.024799 1 C py 101 1.481056 4 H s
Vector 36 Occ=0.000000D+00 E= 1.722658D-01
MO Center= -5.6D-02, -6.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 20.004466 2 S s 84 -10.218884 3 Cl s
17 8.000774 1 C pz 15 6.537696 1 C px
14 -6.054885 1 C s 101 -4.988997 4 H s
52 4.866061 2 S pz 16 -4.482659 1 C py
85 3.374199 3 Cl px 50 2.749525 2 S px
Vector 37 Occ=0.000000D+00 E= 1.911132D-01
MO Center= -3.9D-01, -3.8D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.110598 3 Cl s 14 -9.280624 1 C s
49 6.604867 2 S s 17 6.048436 1 C pz
15 -5.844929 1 C px 101 -5.782546 4 H s
100 -3.924735 4 H s 16 -3.388816 1 C py
85 -3.022801 3 Cl px 50 1.540875 2 S px
Vector 38 Occ=0.000000D+00 E= 3.123801D-01
MO Center= -1.1D+00, 4.4D-01, -7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.226933 2 S py 51 -1.600617 2 S py
48 1.247713 2 S pz 52 -0.896797 2 S pz
44 -0.738401 2 S py 45 -0.413713 2 S pz
60 -0.162113 2 S d 0 12 -0.155549 1 C py
93 -0.135330 3 Cl d -2 59 -0.114612 2 S d -1
Vector 39 Occ=0.000000D+00 E= 3.185579D-01
MO Center= -9.3D-01, 5.7D-01, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.592567 2 S s 17 3.827312 1 C pz
14 -3.546387 1 C s 48 2.445958 2 S pz
16 -2.144362 1 C py 101 -1.882181 4 H s
47 -1.370427 2 S py 100 -1.366234 4 H s
46 1.168268 2 S px 15 1.087865 1 C px
Vector 40 Occ=0.000000D+00 E= 3.279341D-01
MO Center= -1.3D+00, 3.9D-01, -6.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.608575 2 S px 49 2.401471 2 S s
50 -1.834944 2 S px 15 1.816886 1 C px
84 -1.704940 3 Cl s 52 1.165134 2 S pz
101 -0.833414 4 H s 100 0.823573 4 H s
43 -0.813920 2 S px 17 0.729956 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.554027D-01
MO Center= -4.8D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.645736 2 S py 58 -0.435947 2 S d -2
48 0.361801 2 S pz 51 -0.289378 2 S py
93 0.270409 3 Cl d -2 61 0.244254 2 S d 1
60 0.242500 2 S d 0 23 -0.240931 1 C d -2
16 -0.232817 1 C py 44 -0.233155 2 S py
Vector 42 Occ=0.000000D+00 E= 3.696904D-01
MO Center= 8.5D-02, 6.5D-03, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.567511 2 S py 82 0.489319 3 Cl py
86 -0.480180 3 Cl py 51 -0.428419 2 S py
16 0.351065 1 C py 44 -0.318480 2 S py
48 0.317953 2 S pz 58 0.310252 2 S d -2
95 -0.302753 3 Cl d 0 83 0.274152 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 3.745333D-01
MO Center= 5.5D-01, -1.7D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -2.211278 1 C px 101 -2.154861 4 H s
14 2.138773 1 C s 81 -1.910754 3 Cl px
100 -1.893168 4 H s 17 1.635394 1 C pz
85 1.361840 3 Cl px 46 1.287180 2 S px
84 0.984944 3 Cl s 16 -0.916283 1 C py
Vector 44 Occ=0.000000D+00 E= 3.866534D-01
MO Center= -6.1D-01, 1.2D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.530535 1 C s 84 -2.336823 3 Cl s
101 -2.338767 4 H s 17 2.020995 1 C pz
100 -1.587548 4 H s 11 -1.329885 1 C px
16 -1.132320 1 C py 48 -1.066944 2 S pz
85 1.058310 3 Cl px 81 -0.961147 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.041227D-01
MO Center= 3.2D-01, -2.8D-01, 5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.580668 1 C pz 49 3.155478 2 S s
101 -3.152355 4 H s 100 -2.376031 4 H s
10 2.111981 1 C s 16 -2.006175 1 C py
84 1.554908 3 Cl s 87 -1.463751 3 Cl pz
15 -1.304414 1 C px 48 -1.287149 2 S pz
Vector 46 Occ=0.000000D+00 E= 4.243831D-01
MO Center= 7.0D-01, -1.6D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.245137 3 Cl py 86 -0.945700 3 Cl py
83 0.697633 3 Cl pz 87 -0.529862 3 Cl pz
79 -0.515986 3 Cl py 58 0.336641 2 S d -2
95 0.333001 3 Cl d 0 80 -0.289100 3 Cl pz
94 0.235432 3 Cl d -1 93 0.228239 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.270880D-01
MO Center= 9.5D-01, -1.3D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.334991 1 C s 81 2.111221 3 Cl px
49 -2.011414 2 S s 100 -1.948587 4 H s
84 -1.570991 3 Cl s 11 1.338810 1 C px
10 1.098775 1 C s 101 -1.065602 4 H s
52 -0.946325 2 S pz 68 -0.926345 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.500877D-01
MO Center= 3.9D-01, -1.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.023807 2 S s 17 1.871834 1 C pz
100 -1.764776 4 H s 101 -1.719709 4 H s
14 -1.699631 1 C s 16 -1.048749 1 C py
13 1.007357 1 C pz 46 0.965470 2 S px
11 0.889116 1 C px 81 0.847426 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.662885D-01
MO Center= 5.1D-01, -4.8D-02, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.207234 3 Cl py 86 -0.861136 3 Cl py
47 -0.690226 2 S py 83 0.676397 3 Cl pz
79 -0.534780 3 Cl py 87 -0.482480 3 Cl pz
48 -0.386719 2 S pz 95 -0.384604 3 Cl d 0
51 0.374633 2 S py 58 -0.310426 2 S d -2
Vector 50 Occ=0.000000D+00 E= 4.706556D-01
MO Center= 2.6D-01, -2.4D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -8.677793 2 S s 14 8.497334 1 C s
17 -4.433600 1 C pz 101 3.603278 4 H s
84 -3.276809 3 Cl s 16 2.484058 1 C py
52 -1.831872 2 S pz 50 -1.564260 2 S px
83 1.531744 3 Cl pz 51 1.026356 2 S py
Vector 51 Occ=0.000000D+00 E= 4.793625D-01
MO Center= 2.5D-01, -1.5D-01, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.970788 3 Cl py 83 0.543923 3 Cl pz
79 -0.512389 3 Cl py 86 -0.464802 3 Cl py
12 0.448416 1 C py 51 0.412782 2 S py
8 -0.406085 1 C py 16 -0.391900 1 C py
93 -0.334532 3 Cl d -2 60 0.300036 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.123976D-01
MO Center= -4.1D-01, -4.2D-01, 7.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.137630 3 Cl s 100 -3.977665 4 H s
11 -2.844706 1 C px 15 -2.084891 1 C px
81 -1.498475 3 Cl px 33 -1.224900 2 S s
10 1.086638 1 C s 13 1.055726 1 C pz
101 -0.984423 4 H s 68 0.914412 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.538148D-01
MO Center= -5.4D-01, -3.8D-01, 6.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.473622 1 C py 16 -1.251021 1 C py
13 0.825636 1 C pz 51 0.780701 2 S py
17 -0.700920 1 C pz 8 -0.689104 1 C py
86 0.686494 3 Cl py 82 -0.653471 3 Cl py
47 -0.573714 2 S py 52 0.437412 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.950100D-01
MO Center= -7.5D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.989254 2 S s 13 3.233281 1 C pz
14 -3.178373 1 C s 100 -3.130140 4 H s
10 2.594026 1 C s 12 -1.811541 1 C py
49 1.435793 2 S s 99 -1.440667 4 H s
32 -1.220693 2 S s 101 1.194701 4 H s
Vector 55 Occ=0.000000D+00 E= 6.419679D-01
MO Center= -2.7D-01, -4.8D-02, 8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.348539 1 C s 11 1.834013 1 C px
49 -1.740179 2 S s 10 -1.037384 1 C s
17 -0.947972 1 C pz 83 -0.880811 3 Cl pz
84 -0.812405 3 Cl s 46 -0.779022 2 S px
48 0.757090 2 S pz 52 -0.751229 2 S pz
Vector 56 Occ=0.000000D+00 E= 6.835625D-01
MO Center= -4.3D-01, 1.9D-02, -3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.076869 2 S s 14 -6.226773 1 C s
10 5.998300 1 C s 33 -4.083616 2 S s
84 -2.851383 3 Cl s 15 2.614424 1 C px
52 2.474577 2 S pz 11 -1.762477 1 C px
99 -1.637080 4 H s 48 -1.448496 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.364116D-01
MO Center= 4.4D-01, -3.1D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.457893 1 C s 84 -5.107809 3 Cl s
10 -2.361163 1 C s 15 1.895274 1 C px
13 -1.635856 1 C pz 99 1.600761 4 H s
85 1.330102 3 Cl px 12 0.916535 1 C py
6 0.911944 1 C s 68 0.906935 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.948168D-01
MO Center= -3.2D-01, -2.5D-01, 4.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.583026 1 C py 13 0.886995 1 C pz
106 -0.718644 4 H py 82 -0.693190 3 Cl py
47 -0.687444 2 S py 16 -0.492206 1 C py
51 0.488805 2 S py 93 0.462729 3 Cl d -2
107 -0.402644 4 H pz 83 -0.388389 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 8.109884D-01
MO Center= -2.7D-01, -1.3D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.131786 2 S s 14 3.832928 1 C s
10 -3.105253 1 C s 33 2.956443 2 S s
13 2.879939 1 C pz 17 -2.255541 1 C pz
84 -1.841451 3 Cl s 101 1.771496 4 H s
99 -1.667009 4 H s 12 -1.613605 1 C py
Vector 60 Occ=0.000000D+00 E= 8.735784D-01
MO Center= -9.3D-01, 2.2D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.712152 2 S s 14 -3.580216 1 C s
17 2.413596 1 C pz 33 1.535953 2 S s
32 -1.364016 2 S s 16 -1.352287 1 C py
15 1.226524 1 C px 6 -1.048794 1 C s
84 -0.854002 3 Cl s 101 -0.828056 4 H s
Vector 61 Occ=0.000000D+00 E= 9.532346D-01
MO Center= 5.9D-02, -3.4D-01, 6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.327968 3 Cl s 10 -1.752715 1 C s
15 -1.755798 1 C px 11 -1.562325 1 C px
49 -1.423184 2 S s 85 -1.424456 3 Cl px
99 1.379140 4 H s 67 1.340517 3 Cl s
14 -1.104742 1 C s 13 -0.983958 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.001416D+00
MO Center= -3.1D-01, -2.3D-01, 4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.181030 1 C d -2 26 -0.661703 1 C d 1
93 0.557741 3 Cl d -2 60 0.466387 2 S d 0
82 -0.431233 3 Cl py 106 0.372509 4 H py
59 0.329734 2 S d -1 96 -0.312489 3 Cl d 1
47 0.286853 2 S py 44 0.275723 2 S py
Vector 63 Occ=0.000000D+00 E= 1.052692D+00
MO Center= -7.2D-01, -1.7D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -5.103967 2 S s 10 4.688583 1 C s
11 -2.861440 1 C px 13 -2.457519 1 C pz
48 -1.658149 2 S pz 99 -1.429546 4 H s
12 1.376900 1 C py 45 -1.315237 2 S pz
14 -1.280850 1 C s 100 1.054108 4 H s
Vector 64 Occ=0.000000D+00 E= 1.066568D+00
MO Center= -5.0D-01, -3.6D-01, 6.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.225233 4 H py 25 1.128195 1 C d 0
24 0.797643 1 C d -1 107 -0.686481 4 H pz
27 0.651363 1 C d 2 58 0.385957 2 S d -2
44 0.286993 2 S py 60 0.261814 2 S d 0
61 -0.216255 2 S d 1 23 -0.198385 1 C d -2
Vector 65 Occ=0.000000D+00 E= 1.192639D+00
MO Center= 9.9D-01, -3.0D-01, 5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.739335 3 Cl s 84 -3.758245 3 Cl s
11 -3.389324 1 C px 10 -2.827753 1 C s
14 2.583890 1 C s 67 -2.489821 3 Cl s
81 -2.452303 3 Cl px 49 2.342864 2 S s
85 1.900808 3 Cl px 15 1.617237 1 C px
Vector 66 Occ=0.000000D+00 E= 1.278751D+00
MO Center= -5.5D-01, -2.8D-01, 5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.596732 1 C s 68 -2.931006 3 Cl s
49 2.478604 2 S s 100 -2.232248 4 H s
14 -1.964033 1 C s 17 1.972749 1 C pz
84 1.840586 3 Cl s 27 1.698467 1 C d 2
33 -1.699501 2 S s 101 -1.632706 4 H s
Vector 67 Occ=0.000000D+00 E= 1.345868D+00
MO Center= -2.8D-01, -3.7D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.334965 2 S s 14 -3.898768 1 C s
10 3.782303 1 C s 33 -3.356905 2 S s
13 -2.323793 1 C pz 45 -2.040867 2 S pz
26 -1.838512 1 C d 1 17 1.679837 1 C pz
43 -1.582271 2 S px 12 1.301974 1 C py
Vector 68 Occ=0.000000D+00 E= 1.430027D+00
MO Center= -8.1D-01, -5.6D-01, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.140986 1 C s 99 -4.649964 4 H s
100 -3.071367 4 H s 14 -2.290356 1 C s
107 2.211147 4 H pz 13 1.975821 1 C pz
105 -1.710764 4 H px 84 1.465299 3 Cl s
6 1.418363 1 C s 11 -1.411060 1 C px
Vector 69 Occ=0.000000D+00 E= 1.664773D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.813068 2 S py 41 -1.572974 2 S py
47 -1.188156 2 S py 45 1.015824 2 S pz
42 -0.881305 2 S pz 48 -0.665700 2 S pz
51 0.624608 2 S py 38 0.360395 2 S py
52 0.349957 2 S pz 39 0.201922 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.719514D+00
MO Center= -1.2D+00, 3.9D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.056183 2 S px 40 -1.532873 2 S px
49 -1.477656 2 S s 46 -1.197716 2 S px
101 0.854984 4 H s 45 -0.840297 2 S pz
42 0.822672 2 S pz 14 0.799134 1 C s
17 -0.732063 1 C pz 10 -0.724221 1 C s
Vector 71 Occ=0.000000D+00 E= 1.902159D+00
MO Center= -1.2D+00, 4.3D-01, -7.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.231055 2 S s 10 3.204289 1 C s
33 -3.143542 2 S s 14 -3.051856 1 C s
45 -2.600765 2 S pz 43 -1.791105 2 S px
13 -1.671298 1 C pz 44 1.457155 2 S py
42 1.345794 2 S pz 11 -1.206674 1 C px
Vector 72 Occ=0.000000D+00 E= 2.118959D+00
MO Center= -1.1D+00, 3.8D-01, -6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.813570 2 S d -2 58 -0.530699 2 S d -2
56 -0.455828 2 S d 1 79 0.425022 3 Cl py
76 -0.418805 3 Cl py 55 -0.389428 2 S d 0
61 0.297341 2 S d 1 82 -0.278904 3 Cl py
54 -0.275320 2 S d -1 80 0.238131 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.129230D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.464563 1 C s 84 -1.085989 3 Cl s
57 -0.821379 2 S d 2 54 0.556185 2 S d -1
62 0.538448 2 S d 2 59 -0.383114 2 S d -1
56 -0.371993 2 S d 1 85 0.350385 3 Cl px
15 0.347294 1 C px 10 -0.304946 1 C s
Vector 74 Occ=0.000000D+00 E= 2.219039D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.726642 2 S d 0 60 -0.654217 2 S d 0
54 0.513730 2 S d -1 59 -0.462525 2 S d -1
53 0.450382 2 S d -2 57 0.419528 2 S d 2
58 -0.411864 2 S d -2 62 -0.377713 2 S d 2
12 0.363190 1 C py 56 -0.252343 2 S d 1
Vector 75 Occ=0.000000D+00 E= 2.227021D+00
MO Center= -1.6D-01, 9.9D-02, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.192895 2 S s 80 1.003394 3 Cl pz
77 -0.939524 3 Cl pz 13 0.904112 1 C pz
84 0.888237 3 Cl s 100 -0.781712 4 H s
61 -0.749191 2 S d 1 10 -0.732724 1 C s
83 -0.693296 3 Cl pz 15 -0.663297 1 C px
Vector 76 Occ=0.000000D+00 E= 2.233966D+00
MO Center= 1.1D+00, -2.5D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.799082 3 Cl py 76 1.651255 3 Cl py
82 1.031414 3 Cl py 80 -1.007995 3 Cl pz
77 0.925170 3 Cl pz 70 -0.645832 3 Cl py
83 0.577885 3 Cl pz 86 -0.503469 3 Cl py
71 -0.361849 3 Cl pz 87 -0.282085 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.268808D+00
MO Center= -2.2D-02, 1.7D-02, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.344212 2 S s 10 -1.198182 1 C s
80 1.085009 3 Cl pz 77 -0.972357 3 Cl pz
45 0.823125 2 S pz 78 -0.818066 3 Cl px
99 -0.796713 4 H s 100 0.779724 4 H s
84 -0.739237 3 Cl s 11 0.704763 1 C px
Vector 78 Occ=0.000000D+00 E= 2.333382D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809150 3 Cl d 0 89 0.572063 3 Cl d -1
95 -0.536207 3 Cl d 0 92 0.467163 3 Cl d 2
94 -0.379094 3 Cl d -1 97 -0.309579 3 Cl d 2
44 0.169420 2 S py 25 0.141502 1 C d 0
106 -0.102069 4 H py 24 0.100041 1 C d -1
Vector 79 Occ=0.000000D+00 E= 2.335077D+00
MO Center= 7.7D-01, -1.1D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.077631 1 C s 49 -2.710279 2 S s
10 -1.902211 1 C s 33 1.507137 2 S s
11 0.974249 1 C px 17 -0.974968 1 C pz
84 -0.909618 3 Cl s 45 0.860533 2 S pz
80 -0.759632 3 Cl pz 52 -0.708837 2 S pz
Vector 80 Occ=0.000000D+00 E= 2.365247D+00
MO Center= 6.3D-01, -1.2D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.545708 2 S s 78 1.142901 3 Cl px
11 0.923825 1 C px 75 -0.904736 3 Cl px
10 -0.893279 1 C s 45 0.781463 2 S pz
14 -0.656763 1 C s 68 -0.626241 3 Cl s
84 0.571070 3 Cl s 61 -0.525075 2 S d 1
Vector 81 Occ=0.000000D+00 E= 2.418879D+00
MO Center= 8.7D-01, -1.6D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.865683 3 Cl s 14 -1.520091 1 C s
10 1.287182 1 C s 33 -1.285818 2 S s
78 1.190222 3 Cl px 15 -0.953350 1 C px
75 -0.908800 3 Cl px 81 -0.718486 3 Cl px
43 -0.653726 2 S px 80 0.645839 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.453951D+00
MO Center= 1.2D+00, -2.9D-01, 5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.961095 3 Cl d -2 93 -0.834536 3 Cl d -2
91 -0.538482 3 Cl d 1 96 0.467573 3 Cl d 1
12 -0.464816 1 C py 23 -0.282921 1 C d -2
13 -0.260427 1 C pz 82 0.241536 3 Cl py
26 0.158515 1 C d 1 16 0.136554 1 C py
Vector 83 Occ=0.000000D+00 E= 2.547522D+00
MO Center= 5.0D-01, -2.6D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.042614 2 S s 10 2.884731 1 C s
14 -2.268915 1 C s 99 -1.734532 4 H s
11 -1.487777 1 C px 45 -1.419406 2 S pz
13 -1.252142 1 C pz 43 -0.958451 2 S px
84 0.812525 3 Cl s 44 0.795263 2 S py
Vector 84 Occ=0.000000D+00 E= 2.661421D+00
MO Center= -3.8D-01, -2.7D-01, 4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427468 1 C py 4 -1.139162 1 C py
9 0.799782 1 C pz 12 -0.797986 1 C py
5 -0.638249 1 C pz 16 0.500676 1 C py
13 -0.447095 1 C pz 51 -0.324820 2 S py
17 0.280520 1 C pz 47 0.268339 2 S py
Vector 85 Occ=0.000000D+00 E= 2.702049D+00
MO Center= 1.6D-01, -3.2D-01, 5.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.729109 4 H s 13 -1.825364 1 C pz
68 -1.762953 3 Cl s 33 -1.548026 2 S s
11 1.531490 1 C px 78 1.172596 3 Cl px
10 1.120719 1 C s 12 1.022714 1 C py
43 -0.975481 2 S px 98 -0.952513 4 H s
Vector 86 Occ=0.000000D+00 E= 2.766330D+00
MO Center= 6.4D-03, -4.3D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.074009 1 C s 14 -4.271631 1 C s
99 -3.885448 4 H s 68 -2.405045 3 Cl s
49 1.977795 2 S s 78 1.777109 3 Cl px
107 1.151689 4 H pz 33 -1.138365 2 S s
98 1.100968 4 H s 75 -1.006249 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.161832D+00
MO Center= -4.3D-01, -3.0D-01, 5.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.678492 1 C d 0 25 -0.496069 1 C d 0
19 0.479686 1 C d -1 18 -0.429875 1 C d -2
103 0.393744 4 H py 22 0.391728 1 C d 2
24 -0.350712 1 C d -1 12 0.308234 1 C py
27 -0.286403 1 C d 2 23 0.271646 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.185016D+00
MO Center= -4.1D-01, -3.5D-01, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.665555 4 H s 10 -1.521783 1 C s
7 1.342526 1 C px 33 1.078694 2 S s
24 0.933008 1 C d -1 100 -0.842632 4 H s
84 0.826310 3 Cl s 101 -0.822629 4 H s
17 0.806054 1 C pz 25 -0.781154 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.251182D+00
MO Center= -3.1D-01, -2.6D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.645111 3 Cl s 78 -2.062208 3 Cl px
10 -2.032107 1 C s 7 -1.794256 1 C px
14 1.121950 1 C s 11 -1.086651 1 C px
27 -1.081466 1 C d 2 3 1.072252 1 C px
99 0.985197 4 H s 75 0.885800 3 Cl px
Vector 90 Occ=0.000000D+00 E= 3.283665D+00
MO Center= -4.0D-01, -2.7D-01, 4.8D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.896561 1 C d -2 23 -0.644995 1 C d -2
21 -0.502324 1 C d 1 20 0.404248 1 C d 0
26 0.361377 1 C d 1 25 -0.324593 1 C d 0
19 0.285800 1 C d -1 22 0.233391 1 C d 2
24 -0.229484 1 C d -1 82 0.195677 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.373589D+00
MO Center= -4.5D-01, -2.7D-01, 4.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.496904 4 H s 9 2.288024 1 C pz
10 1.508668 1 C s 8 -1.281933 1 C py
107 1.272296 4 H pz 5 -1.045197 1 C pz
7 -1.049448 1 C px 100 -1.044096 4 H s
49 1.010580 2 S s 11 -0.763447 1 C px
Vector 92 Occ=0.000000D+00 E= 3.433575D+00
MO Center= -3.4D-01, -2.8D-01, 5.0D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.508732 1 C d 1 33 1.322122 2 S s
9 1.199812 1 C pz 99 -1.142035 4 H s
45 0.907510 2 S pz 10 -0.873087 1 C s
23 0.845311 1 C d -2 14 -0.736158 1 C s
21 -0.714103 1 C d 1 8 -0.672230 1 C py
Vector 93 Occ=0.000000D+00 E= 3.509022D+00
MO Center= -3.3D-01, -3.0D-01, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.426266 1 C s 14 -1.318414 1 C s
33 -1.197844 2 S s 49 1.128109 2 S s
25 0.831386 1 C d 0 22 0.747194 1 C d 2
13 -0.739987 1 C pz 27 -0.661155 1 C d 2
11 -0.649044 1 C px 20 -0.644481 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.904770D+00
MO Center= -8.0D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028386 4 H py 106 -0.844898 4 H py
104 0.576183 4 H pz 107 -0.473379 4 H pz
12 0.383516 1 C py 20 -0.326991 1 C d 0
25 0.297239 1 C d 0 19 -0.231180 1 C d -1
13 0.214876 1 C pz 24 0.210146 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.990315D+00
MO Center= -8.1D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.109577 4 H px 102 1.089952 4 H px
11 1.011206 1 C px 33 0.904516 2 S s
49 0.797462 2 S s 84 -0.703254 3 Cl s
13 0.611928 1 C pz 104 0.464847 4 H pz
107 -0.437477 4 H pz 15 0.410182 1 C px
Vector 96 Occ=0.000000D+00 E= 4.715555D+00
MO Center= -7.2D-01, -5.8D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.727120 1 C s 100 -1.380775 4 H s
104 -1.016352 4 H pz 9 -0.623649 1 C pz
84 0.580827 3 Cl s 103 0.569441 4 H py
102 0.553565 4 H px 107 0.531536 4 H pz
19 0.501820 1 C d -1 21 -0.483014 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.888653D+00
MO Center= -1.2D+00, 4.0D-01, -7.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.015917 2 S s 30 -2.551937 2 S s
32 -1.891901 2 S s 49 1.378227 2 S s
14 -1.203658 1 C s 10 0.954361 1 C s
17 0.883633 1 C pz 45 -0.602751 2 S pz
16 -0.495081 1 C py 29 0.453185 2 S s
Vector 98 Occ=0.000000D+00 E= 9.745597D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.202428 3 Cl s 65 -2.677577 3 Cl s
67 -2.098136 3 Cl s 84 -2.012511 3 Cl s
68 1.854153 3 Cl s 14 1.346662 1 C s
10 -0.905943 1 C s 85 0.786212 3 Cl px
15 0.775525 1 C px 81 -0.538344 3 Cl px
Vector 99 Occ=0.000000D+00 E= 1.728591D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200908 2 S py 35 -1.057223 2 S py
41 -0.829423 2 S py 39 0.672844 2 S pz
36 -0.592341 2 S pz 44 0.521008 2 S py
42 -0.464709 2 S pz 47 -0.300585 2 S py
45 0.291910 2 S pz 48 -0.168412 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732307D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.137426 2 S px 34 -0.998857 2 S px
40 -0.797323 2 S px 39 -0.682102 2 S pz
36 0.598979 2 S pz 43 0.535351 2 S px
42 0.478337 2 S pz 38 0.382169 2 S py
35 -0.335597 2 S py 45 -0.311580 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757085D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.181032 1 C s 14 -1.165505 1 C s
49 1.088866 2 S s 33 -1.064385 2 S s
39 -1.014156 2 S pz 36 0.874096 2 S pz
45 -0.839581 2 S pz 42 0.806449 2 S pz
37 -0.798604 2 S px 34 0.688438 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355058D+01
MO Center= -3.9D-01, -2.6D-01, 4.6D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.200873 1 C s 1 2.024949 1 C s
99 -0.690561 4 H s 6 0.664128 1 C s
49 -0.501778 2 S s 14 0.426674 1 C s
72 -0.266370 3 Cl px 69 -0.257659 3 Cl px
17 -0.242220 1 C pz 107 0.231086 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579603D+01
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003485 3 Cl py 70 2.974713 3 Cl py
76 -2.114981 3 Cl py 74 1.682791 3 Cl pz
71 1.666671 3 Cl pz 77 -1.184980 3 Cl pz
79 1.106967 3 Cl py 80 0.620211 3 Cl pz
82 -0.525984 3 Cl py 83 -0.294698 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594930D+01
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.001417 3 Cl pz 71 2.976842 3 Cl pz
77 -2.138902 3 Cl pz 73 -1.681633 3 Cl py
70 -1.667864 3 Cl py 76 1.198383 3 Cl py
80 1.165857 3 Cl pz 49 0.709383 2 S s
79 -0.653206 3 Cl py 14 -0.577364 1 C s
Vector 105 Occ=0.000000D+00 E= 2.694680D+01
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.527388 3 Cl px 72 3.522853 3 Cl px
75 -2.730213 3 Cl px 78 1.968614 3 Cl px
10 1.579908 1 C s 68 -1.361663 3 Cl s
14 -1.211846 1 C s 84 0.792740 3 Cl s
11 0.732231 1 C px 49 0.499565 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890488D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880365 2 S s 28 -1.538597 2 S s
30 -1.363878 2 S s 31 0.908691 2 S s
32 -0.406961 2 S s 49 0.284778 2 S s
14 -0.254300 1 C s 17 0.187732 1 C pz
10 0.175951 1 C s 45 -0.108624 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.157410D+02
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918786 3 Cl s 63 -1.542492 3 Cl s
65 -1.457758 3 Cl s 66 0.998917 3 Cl s
67 -0.475598 3 Cl s 84 -0.462920 3 Cl s
68 0.417800 3 Cl s 14 0.301280 1 C s
10 -0.198112 1 C s 15 0.181892 1 C px
center of mass
--------------
x = 0.02557436 y = -0.02147874 z = 0.03833574
moments of inertia (a.u.)
------------------
152.535219539315 103.506305082702 -184.741310481621
103.506305082702 522.970678263307 65.044050463223
-184.741310481621 65.044050463223 443.320950095979
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.008008 0.516858 0.516858 -1.041725
1 0 1 0 -0.246977 0.504445 0.504445 -1.255866
1 0 0 1 0.440810 -0.900342 -0.900342 2.241494
2 2 0 0 -24.089271 -112.955131 -112.955131 201.820992
2 1 1 0 0.236920 25.108469 25.108469 -49.980019
2 1 0 1 -0.422861 -44.814391 -44.814391 89.205921
2 0 2 0 -23.335477 -21.186454 -21.186454 19.037431
2 0 1 1 -0.326635 16.825953 16.825953 -33.978542
2 0 0 2 -22.935500 -41.790677 -41.790677 60.645855
Line search:
step= 1.00 grad=-9.1D-03 hess= 3.4D-03 energy= -897.139349 mode=downhill
new step= 1.33 predicted energy= -897.139722
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.39369337 -0.24815155 0.44290447
2 S 16.0000 -1.26223237 0.41591220 -0.74233211
3 Cl 17.0000 1.33372638 -0.31345731 0.55946878
4 H 1.0000 -0.85688264 -0.72234134 1.28924986
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.1006427534
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4010661969 -1.6732194378 2.9863948431
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 15.1
Time prior to 1st pass: 15.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1393080853 -1.02D+03 7.75D-04 1.91D-03 15.7
d= 0,ls=0.0,diis 2 -897.1396979267 -3.90D-04 3.01D-04 2.17D-04 16.3
d= 0,ls=0.0,diis 3 -897.1396500904 4.78D-05 1.73D-04 5.63D-04 16.9
d= 0,ls=0.0,diis 4 -897.1397276360 -7.75D-05 6.26D-05 2.73D-05 17.5
d= 0,ls=0.0,diis 5 -897.1397311504 -3.51D-06 7.83D-06 4.35D-07 18.1
d= 0,ls=0.0,diis 6 -897.1397312032 -5.28D-08 2.61D-06 5.26D-08 18.7
Total DFT energy = -897.139731203235
One electron energy = -1477.713873255281
Coulomb energy = 519.181412427295
Exchange-Corr. energy = -59.707913128665
Nuclear repulsion energy = 121.100642753416
Numeric. integr. density = 40.000000412870
Total iterative time = 3.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015871D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654075 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886377D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654368 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030561D+01
MO Center= -3.9D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463604 1 C s
Vector 4 Occ=2.000000D+00 E=-9.501257D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610273 3 Cl s 65 0.497680 3 Cl s
64 -0.326963 3 Cl s 63 -0.121798 3 Cl s
67 0.060056 3 Cl s 84 0.031575 3 Cl s
68 -0.028824 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.950587D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592877 2 S s 30 0.517250 2 S s
29 -0.320134 2 S s 28 -0.119613 2 S s
32 0.054772 2 S s
Vector 6 Occ=2.000000D+00 E=-7.265353D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.228872 3 Cl px 72 0.332298 3 Cl px
71 0.092418 3 Cl pz 75 0.052859 3 Cl px
70 -0.051778 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.257200D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076447 3 Cl py 71 0.603111 3 Cl pz
73 0.290997 3 Cl py 74 0.163040 3 Cl pz
76 0.045627 3 Cl py 77 0.025564 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.255251D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072557 3 Cl pz 70 -0.600932 3 Cl py
74 0.289931 3 Cl pz 73 -0.162443 3 Cl py
69 -0.105977 3 Cl px 77 0.045263 3 Cl pz
72 -0.028648 3 Cl px 76 -0.025360 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.912877D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.500152 2 S pz 37 0.413632 2 S px
38 -0.280234 2 S py 36 0.267288 2 S pz
34 0.221038 2 S px 35 -0.149761 2 S py
42 0.043667 2 S pz 40 0.036038 2 S px
Vector 10 Occ=2.000000D+00 E=-5.912595D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617151 2 S py 39 0.345784 2 S pz
35 0.329597 2 S py 36 0.184670 2 S pz
41 0.052230 2 S py 42 0.029264 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.904252D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.573712 2 S px 39 -0.361069 2 S pz
34 0.306768 2 S px 38 0.202300 2 S py
36 -0.193076 2 S pz 35 0.108177 2 S py
40 0.047896 2 S px 42 -0.030187 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.095440D-01
MO Center= 6.0D-01, -2.5D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.486342 3 Cl s 68 0.441563 3 Cl s
66 -0.321483 3 Cl s 6 0.280944 1 C s
65 -0.173210 3 Cl s 32 0.152870 2 S s
84 -0.127844 3 Cl s 2 -0.103649 1 C s
78 -0.092054 3 Cl px 31 -0.087593 2 S s
Vector 13 Occ=2.000000D+00 E=-7.907120D-01
MO Center= -4.2D-01, 2.0D-02, -3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.465114 2 S s 67 -0.326564 3 Cl s
68 -0.303595 3 Cl s 33 0.264617 2 S s
31 -0.258682 2 S s 6 0.241071 1 C s
66 0.210095 3 Cl s 30 -0.154021 2 S s
10 0.133866 1 C s 65 0.113679 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.121938D-01
MO Center= -3.2D-01, -2.2D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.377703 2 S s 6 -0.293940 1 C s
33 0.276637 2 S s 68 0.230103 3 Cl s
10 -0.216310 1 C s 67 0.206787 3 Cl s
31 -0.202760 2 S s 99 -0.183631 4 H s
78 0.153248 3 Cl px 9 -0.139286 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.901444D-01
MO Center= 2.8D-01, -3.0D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.325861 3 Cl px 7 -0.216556 1 C px
69 -0.206828 3 Cl px 68 0.166650 3 Cl s
99 0.159306 4 H s 75 0.150699 3 Cl px
3 -0.139942 1 C px 9 0.136866 1 C pz
67 0.135792 3 Cl s 81 0.130266 3 Cl px
Vector 16 Occ=2.000000D+00 E=-4.366184D-01
MO Center= -6.9D-01, 2.2D-01, -4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.324195 2 S s 32 0.285799 2 S s
45 -0.257800 2 S pz 78 -0.197901 3 Cl px
43 -0.178808 2 S px 9 0.158941 1 C pz
31 -0.155697 2 S s 7 0.147990 1 C px
42 -0.148128 2 S pz 44 0.144440 2 S py
Vector 17 Occ=2.000000D+00 E=-4.028582D-01
MO Center= 4.7D-01, -2.1D-01, 3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.366690 3 Cl py 70 -0.226793 3 Cl py
80 0.205449 3 Cl pz 82 0.198355 3 Cl py
8 0.193672 1 C py 76 0.168154 3 Cl py
44 0.162633 2 S py 12 0.144960 1 C py
71 -0.127068 3 Cl pz 4 0.121201 1 C py
Vector 18 Occ=2.000000D+00 E=-3.388712D-01
MO Center= 9.9D-01, -2.7D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.465605 3 Cl pz 83 0.305217 3 Cl pz
71 -0.288339 3 Cl pz 79 -0.260869 3 Cl py
77 0.219807 3 Cl pz 82 -0.171007 3 Cl py
70 0.161550 3 Cl py 76 -0.123153 3 Cl py
49 -0.104215 2 S s 45 0.098418 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.100300D-01
MO Center= -1.8D-01, 3.8D-02, -6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.347896 2 S py 79 -0.316068 3 Cl py
82 -0.223016 3 Cl py 45 0.194920 2 S pz
70 0.193196 3 Cl py 80 -0.177086 3 Cl pz
41 0.175801 2 S py 47 0.173660 2 S py
76 -0.147754 3 Cl py 8 0.139041 1 C py
Vector 20 Occ=2.000000D+00 E=-2.604021D-01
MO Center= -1.1D+00, 3.2D-01, -5.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.453063 2 S px 46 0.285156 2 S px
45 -0.277437 2 S pz 40 0.227512 2 S px
48 -0.167604 2 S pz 37 -0.156021 2 S px
44 0.155443 2 S py 78 0.150513 3 Cl px
42 -0.138988 2 S pz 49 0.118618 2 S s
Vector 21 Occ=0.000000D+00 E=-1.120936D-01
MO Center= -6.3D-01, 5.7D-02, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373106 1 C py 44 -0.353862 2 S py
47 -0.325236 2 S py 8 0.289585 1 C py
16 0.221993 1 C py 13 0.209043 1 C pz
45 -0.198262 2 S pz 4 0.189908 1 C py
48 -0.182223 2 S pz 9 0.162248 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.474719D-02
MO Center= -2.0D-03, -4.4D-01, 7.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.878937 1 C s 84 -1.675011 3 Cl s
101 -1.358356 4 H s 49 -1.163784 2 S s
10 0.802846 1 C s 85 0.778017 3 Cl px
15 0.417703 1 C px 81 0.413694 3 Cl px
50 -0.387910 2 S px 6 0.329246 1 C s
Vector 23 Occ=0.000000D+00 E=-3.341813D-03
MO Center= 9.7D-02, -6.5D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.496175 3 Cl s 101 -2.406688 4 H s
15 -1.731652 1 C px 14 -1.154207 1 C s
85 -1.096533 3 Cl px 17 0.804298 1 C pz
50 0.482074 2 S px 16 -0.450634 1 C py
68 0.252260 3 Cl s 87 -0.215576 3 Cl pz
Vector 24 Occ=0.000000D+00 E= 3.105338D-02
MO Center= -1.7D+00, 7.8D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.530618 3 Cl s 52 -1.102932 2 S pz
15 -1.032773 1 C px 50 -0.857803 2 S px
85 -0.796523 3 Cl px 51 0.617950 2 S py
49 -0.441381 2 S s 33 -0.408537 2 S s
46 0.367558 2 S px 87 -0.311990 3 Cl pz
Vector 25 Occ=0.000000D+00 E= 3.455359D-02
MO Center= 2.6D-01, 1.5D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.807325 2 S s 101 -3.016309 4 H s
17 2.578215 1 C pz 16 -1.444520 1 C py
50 1.361172 2 S px 84 -1.189926 3 Cl s
15 1.150731 1 C px 85 0.933605 3 Cl px
52 0.729507 2 S pz 100 -0.694557 4 H s
Vector 26 Occ=0.000000D+00 E= 4.890944D-02
MO Center= -6.0D-01, 1.2D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.020063 2 S py 47 -0.608828 2 S py
52 0.571517 2 S pz 48 -0.341114 2 S pz
86 0.342023 3 Cl py 82 -0.232890 3 Cl py
16 0.217586 1 C py 87 0.191630 3 Cl pz
83 -0.130484 3 Cl pz 17 0.121904 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.042477D-02
MO Center= -1.0D+00, -6.9D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.643903 2 S s 14 -4.391885 1 C s
101 -2.365130 4 H s 52 2.342510 2 S pz
17 2.096854 1 C pz 51 -1.312460 2 S py
16 -1.174824 1 C py 87 -0.778093 3 Cl pz
50 0.609525 2 S px 46 0.547369 2 S px
Vector 28 Occ=0.000000D+00 E= 8.415005D-02
MO Center= 2.6D-01, -2.6D-02, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323223 2 S py 86 -1.162220 3 Cl py
52 0.741419 2 S pz 87 -0.651135 3 Cl pz
47 -0.467072 2 S py 82 0.447701 3 Cl py
16 -0.339048 1 C py 48 -0.261702 2 S pz
83 0.250826 3 Cl pz 17 -0.189961 1 C pz
Vector 29 Occ=0.000000D+00 E= 8.426291D-02
MO Center= -3.0D-01, -1.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.952974 1 C s 84 -4.028507 3 Cl s
15 3.009092 1 C px 101 -1.875332 4 H s
50 -1.215720 2 S px 49 1.120387 2 S s
52 1.016344 2 S pz 87 0.839920 3 Cl pz
51 -0.569493 2 S py 85 0.545140 3 Cl px
Vector 30 Occ=0.000000D+00 E= 9.146329D-02
MO Center= 8.1D-01, -1.2D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.594552 3 Cl s 50 -1.365495 2 S px
49 -1.218391 2 S s 85 1.085255 3 Cl px
81 -1.020368 3 Cl px 10 -0.847571 1 C s
46 0.751210 2 S px 100 0.676958 4 H s
17 -0.643238 1 C pz 15 -0.616605 1 C px
Vector 31 Occ=0.000000D+00 E= 1.055947D-01
MO Center= -1.7D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.566613 1 C py 86 -1.560794 3 Cl py
17 1.438003 1 C pz 51 -1.431111 2 S py
87 -0.874480 3 Cl pz 52 -0.801828 2 S pz
12 -0.384627 1 C py 82 0.328673 3 Cl py
13 -0.215499 1 C pz 83 0.184150 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.114683D-01
MO Center= 4.2D-01, -1.5D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.375858 1 C px 84 -2.814604 3 Cl s
49 2.723454 2 S s 17 2.638907 1 C pz
87 -1.817151 3 Cl pz 16 -1.478521 1 C py
101 -1.322506 4 H s 50 -1.176217 2 S px
86 1.018114 3 Cl py 14 1.003839 1 C s
Vector 33 Occ=0.000000D+00 E= 1.200316D-01
MO Center= -8.1D-01, -2.4D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -11.650407 2 S s 14 10.737660 1 C s
17 -4.701391 1 C pz 101 4.421867 4 H s
84 -3.021883 3 Cl s 16 2.634093 1 C py
50 -1.706596 2 S px 48 -1.285446 2 S pz
10 1.234260 1 C s 52 -1.234422 2 S pz
Vector 34 Occ=0.000000D+00 E= 1.288178D-01
MO Center= -1.1D+00, -6.9D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.903546 1 C s 101 -6.582966 4 H s
49 -3.471129 2 S s 15 -3.275830 1 C px
17 2.239332 1 C pz 16 -1.254649 1 C py
48 -0.975188 2 S pz 52 -0.918083 2 S pz
33 -0.810206 2 S s 100 -0.712703 4 H s
Vector 35 Occ=0.000000D+00 E= 1.437397D-01
MO Center= -8.2D-01, 2.5D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.430597 1 C s 49 -13.360584 2 S s
84 -9.582408 3 Cl s 52 -3.958296 2 S pz
50 -3.218721 2 S px 85 3.224620 3 Cl px
17 -2.904830 1 C pz 51 2.217752 2 S py
16 1.627523 1 C py 15 1.478193 1 C px
Vector 36 Occ=0.000000D+00 E= 1.716044D-01
MO Center= -2.0D-01, -1.7D-02, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.014855 2 S s 84 -9.352256 3 Cl s
17 8.735115 1 C pz 14 -8.442169 1 C s
15 6.556159 1 C px 101 -5.462268 4 H s
52 5.202274 2 S pz 16 -4.894095 1 C py
50 3.244335 2 S px 85 3.064349 3 Cl px
Vector 37 Occ=0.000000D+00 E= 1.937663D-01
MO Center= -2.8D-01, -3.8D-01, 6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 12.220204 3 Cl s 14 -10.693643 1 C s
49 6.613889 2 S s 15 -6.199783 1 C px
17 5.753766 1 C pz 101 -5.476922 4 H s
100 -3.803516 4 H s 85 -3.423317 3 Cl px
16 -3.223720 1 C py 50 1.660356 2 S px
Vector 38 Occ=0.000000D+00 E= 3.112531D-01
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.224258 2 S py 51 -1.591468 2 S py
48 1.246213 2 S pz 52 -0.891671 2 S pz
44 -0.734556 2 S py 45 -0.411559 2 S pz
60 -0.161842 2 S d 0 12 -0.151044 1 C py
93 -0.135271 3 Cl d -2 86 0.121226 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.194586D-01
MO Center= -9.4D-01, 5.6D-01, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.142509 2 S s 17 3.987769 1 C pz
14 -3.951962 1 C s 48 2.426946 2 S pz
16 -2.234263 1 C py 101 -1.962136 4 H s
100 -1.398064 4 H s 47 -1.359775 2 S py
46 1.229867 2 S px 15 1.214575 1 C px
Vector 40 Occ=0.000000D+00 E= 3.271554D-01
MO Center= -1.3D+00, 3.8D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.934202 2 S s 46 2.603668 2 S px
15 1.909289 1 C px 84 -1.770499 3 Cl s
50 -1.733132 2 S px 52 1.304357 2 S pz
101 -1.046391 4 H s 17 0.974552 1 C pz
43 -0.809664 2 S px 100 0.797180 4 H s
Vector 41 Occ=0.000000D+00 E= 3.547079D-01
MO Center= -5.1D-01, 8.5D-02, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.641283 2 S py 58 -0.432476 2 S d -2
48 0.359306 2 S pz 51 -0.282600 2 S py
93 0.258763 3 Cl d -2 60 0.256014 2 S d 0
61 0.242308 2 S d 1 23 -0.239650 1 C d -2
16 -0.232505 1 C py 44 -0.231607 2 S py
Vector 42 Occ=0.000000D+00 E= 3.708195D-01
MO Center= 8.2D-02, 1.7D-03, -3.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.596807 2 S py 82 0.494558 3 Cl py
86 -0.488241 3 Cl py 51 -0.452202 2 S py
16 0.361996 1 C py 48 0.334369 2 S pz
44 -0.327997 2 S py 58 0.320594 2 S d -2
95 -0.289767 3 Cl d 0 93 0.279849 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.753531D-01
MO Center= 4.8D-01, -1.7D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.380680 1 C px 81 1.868202 3 Cl px
101 1.854646 4 H s 100 1.684175 4 H s
84 -1.509227 3 Cl s 17 -1.395774 1 C pz
46 -1.330349 2 S px 14 -1.239033 1 C s
85 -1.184983 3 Cl px 10 0.947224 1 C s
Vector 44 Occ=0.000000D+00 E= 3.875637D-01
MO Center= -4.8D-01, 1.1D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.227912 1 C s 101 -2.622733 4 H s
17 2.340372 1 C pz 84 -2.179704 3 Cl s
100 -1.684346 4 H s 49 1.430203 2 S s
11 -1.336034 1 C px 16 -1.311261 1 C py
81 -1.237782 3 Cl px 85 1.222884 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.046506D-01
MO Center= 2.8D-01, -2.6D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.508757 1 C pz 49 3.175491 2 S s
101 -3.041952 4 H s 100 -2.255137 4 H s
10 2.030285 1 C s 16 -1.965885 1 C py
84 1.576168 3 Cl s 87 -1.488360 3 Cl pz
48 -1.333908 2 S pz 15 -1.254801 1 C px
Vector 46 Occ=0.000000D+00 E= 4.241981D-01
MO Center= 7.1D-01, -1.7D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.186223 3 Cl py 86 -0.900696 3 Cl py
83 0.664622 3 Cl pz 87 -0.504646 3 Cl pz
79 -0.490672 3 Cl py 95 0.360991 3 Cl d 0
58 0.333810 2 S d -2 80 -0.274916 3 Cl pz
94 0.255220 3 Cl d -1 93 0.216380 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.284069D-01
MO Center= 8.5D-01, -1.5D-01, 2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.597781 1 C s 100 -2.147275 4 H s
81 2.118690 3 Cl px 49 -1.691225 2 S s
84 -1.690013 3 Cl s 101 -1.415977 4 H s
11 1.358973 1 C px 10 1.157284 1 C s
68 -0.940482 3 Cl s 13 0.868161 1 C pz
Vector 48 Occ=0.000000D+00 E= 4.478601D-01
MO Center= 4.2D-01, -1.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.763773 2 S s 14 -1.727548 1 C s
17 1.648739 1 C pz 100 -1.598737 4 H s
101 -1.462258 4 H s 13 0.990115 1 C pz
46 0.942082 2 S px 11 0.931092 1 C px
16 -0.923754 1 C py 81 0.874346 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.647301D-01
MO Center= 6.4D-01, -8.0D-02, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.370304 3 Cl py 86 -0.955966 3 Cl py
83 0.767757 3 Cl pz 47 -0.711516 2 S py
79 -0.616774 3 Cl py 87 -0.535610 3 Cl pz
51 0.417741 2 S py 48 -0.398648 2 S pz
95 -0.353001 3 Cl d 0 80 -0.345568 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.719473D-01
MO Center= 3.6D-01, -2.7D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.456076 2 S s 14 8.988209 1 C s
17 -4.649849 1 C pz 101 3.728400 4 H s
84 -3.144848 3 Cl s 16 2.605219 1 C py
52 -1.940280 2 S pz 50 -1.729108 2 S px
83 1.613369 3 Cl pz 51 1.087096 2 S py
Vector 51 Occ=0.000000D+00 E= 4.816374D-01
MO Center= 1.3D-01, -1.4D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.799954 3 Cl py 12 0.487838 1 C py
16 -0.454239 1 C py 83 0.448208 3 Cl pz
79 -0.437686 3 Cl py 8 -0.431041 1 C py
51 0.382622 2 S py 86 -0.336963 3 Cl py
93 -0.335755 3 Cl d -2 60 0.325134 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.156047D-01
MO Center= -4.5D-01, -4.2D-01, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.057683 3 Cl s 100 -4.021457 4 H s
11 -2.816689 1 C px 15 -2.158924 1 C px
81 -1.424391 3 Cl px 33 -1.330726 2 S s
10 1.271009 1 C s 13 1.118720 1 C pz
49 -1.082033 2 S s 68 0.867912 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.567364D-01
MO Center= -5.3D-01, -3.8D-01, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.472185 1 C py 16 -1.258394 1 C py
13 0.824831 1 C pz 51 0.793489 2 S py
17 -0.705052 1 C pz 86 0.694315 3 Cl py
8 -0.680578 1 C py 82 -0.661723 3 Cl py
47 -0.581765 2 S py 52 0.444576 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.960045D-01
MO Center= -7.2D-01, -2.5D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.981299 2 S s 14 -3.438312 1 C s
13 3.210106 1 C pz 100 -3.065118 4 H s
10 2.680977 1 C s 49 1.914741 2 S s
12 -1.798556 1 C py 99 -1.496793 4 H s
101 1.241880 4 H s 32 -1.209753 2 S s
Vector 55 Occ=0.000000D+00 E= 6.427512D-01
MO Center= -2.6D-01, -6.1D-02, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.467640 1 C s 11 1.961716 1 C px
49 -1.769273 2 S s 84 -1.141738 3 Cl s
17 -1.004810 1 C pz 10 -0.882474 1 C s
83 -0.849983 3 Cl pz 48 0.773060 2 S pz
46 -0.765869 2 S px 52 -0.731197 2 S pz
Vector 56 Occ=0.000000D+00 E= 6.826849D-01
MO Center= -4.9D-01, 4.3D-02, -7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.997936 2 S s 14 -6.204941 1 C s
10 6.137091 1 C s 33 -4.374674 2 S s
84 -2.817340 3 Cl s 15 2.638079 1 C px
52 2.478049 2 S pz 11 -1.819657 1 C px
99 -1.640156 4 H s 48 -1.531604 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.363372D-01
MO Center= 4.7D-01, -3.2D-01, 5.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.755370 1 C s 84 -5.374460 3 Cl s
10 -2.454638 1 C s 15 2.048616 1 C px
13 -1.615982 1 C pz 99 1.559771 4 H s
85 1.383715 3 Cl px 49 -1.142307 2 S s
68 0.969938 3 Cl s 6 0.920527 1 C s
Vector 58 Occ=0.000000D+00 E= 7.928386D-01
MO Center= -3.0D-01, -2.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.585699 1 C py 13 0.888480 1 C pz
47 -0.697201 2 S py 82 -0.699970 3 Cl py
106 -0.697730 4 H py 16 -0.500938 1 C py
51 0.499248 2 S py 93 0.464274 3 Cl d -2
48 -0.390619 2 S pz 83 -0.392187 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 8.129791D-01
MO Center= -2.3D-01, -1.2D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.361627 2 S s 14 -3.783125 1 C s
10 3.235691 1 C s 33 -3.017309 2 S s
13 -2.980861 1 C pz 17 2.335654 1 C pz
101 -1.764963 4 H s 12 1.670142 1 C py
99 1.667885 4 H s 50 1.583319 2 S px
Vector 60 Occ=0.000000D+00 E= 8.807367D-01
MO Center= -9.5D-01, 2.1D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.997053 2 S s 14 -3.809364 1 C s
17 2.410534 1 C pz 33 1.517093 2 S s
15 1.423301 1 C px 16 -1.350572 1 C py
32 -1.338334 2 S s 6 -1.049337 1 C s
84 -1.039497 3 Cl s 11 -0.842149 1 C px
Vector 61 Occ=0.000000D+00 E= 9.531155D-01
MO Center= 5.3D-02, -3.3D-01, 5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.392928 3 Cl s 10 -1.841006 1 C s
15 -1.843735 1 C px 99 1.558440 4 H s
11 -1.427294 1 C px 85 -1.424266 3 Cl px
67 1.316294 3 Cl s 49 -1.221140 2 S s
14 -1.204232 1 C s 13 -1.040123 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.008416D+00
MO Center= -3.3D-01, -2.4D-01, 4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.200672 1 C d -2 26 -0.672709 1 C d 1
93 0.546781 3 Cl d -2 106 0.487760 4 H py
60 0.459103 2 S d 0 82 -0.415093 3 Cl py
59 0.324584 2 S d -1 96 -0.306348 3 Cl d 1
47 0.282055 2 S py 44 0.274205 2 S py
Vector 63 Occ=0.000000D+00 E= 1.050519D+00
MO Center= -7.4D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.100912 2 S s 10 -4.517408 1 C s
11 2.992399 1 C px 13 2.364749 1 C pz
48 1.633823 2 S pz 99 1.444451 4 H s
12 -1.324923 1 C py 45 1.279845 2 S pz
100 -1.079491 4 H s 105 -1.046458 4 H px
Vector 64 Occ=0.000000D+00 E= 1.067951D+00
MO Center= -4.9D-01, -3.5D-01, 6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.210638 4 H py 25 1.151076 1 C d 0
24 0.813816 1 C d -1 107 -0.678302 4 H pz
27 0.664574 1 C d 2 58 0.402603 2 S d -2
44 0.317273 2 S py 60 0.288603 2 S d 0
61 -0.225579 2 S d 1 59 0.204032 2 S d -1
Vector 65 Occ=0.000000D+00 E= 1.190564D+00
MO Center= 1.0D+00, -3.0D-01, 5.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.792003 3 Cl s 84 -3.939989 3 Cl s
11 -3.416414 1 C px 10 -2.840351 1 C s
14 2.529653 1 C s 67 -2.533757 3 Cl s
49 2.487891 2 S s 81 -2.468829 3 Cl px
85 1.953518 3 Cl px 15 1.764868 1 C px
Vector 66 Occ=0.000000D+00 E= 1.291967D+00
MO Center= -6.0D-01, -2.8D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.639429 1 C s 68 -2.752331 3 Cl s
49 2.443351 2 S s 100 -2.283027 4 H s
14 -1.965673 1 C s 17 1.904722 1 C pz
84 1.777433 3 Cl s 27 1.763550 1 C d 2
33 -1.729844 2 S s 101 -1.542998 4 H s
Vector 67 Occ=0.000000D+00 E= 1.350891D+00
MO Center= -2.5D-01, -3.6D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.792826 2 S s 10 4.282636 1 C s
14 -4.222755 1 C s 33 -3.499726 2 S s
13 -2.327166 1 C pz 45 -2.088237 2 S pz
26 -1.923994 1 C d 1 17 1.857698 1 C pz
43 -1.694093 2 S px 12 1.303864 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435407D+00
MO Center= -8.2D-01, -5.5D-01, 9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.044508 1 C s 99 -4.711328 4 H s
100 -3.053374 4 H s 14 -2.255336 1 C s
107 2.220481 4 H pz 13 2.005778 1 C pz
105 -1.705943 4 H px 6 1.494161 1 C s
11 -1.413151 1 C px 84 1.408062 3 Cl s
Vector 69 Occ=0.000000D+00 E= 1.663895D+00
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.817924 2 S py 41 -1.573321 2 S py
47 -1.187187 2 S py 45 1.018545 2 S pz
42 -0.881500 2 S pz 48 -0.665157 2 S pz
51 0.620752 2 S py 38 0.360355 2 S py
52 0.347796 2 S pz 39 0.201900 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.717944D+00
MO Center= -1.2D+00, 3.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.057444 2 S px 49 -1.606869 2 S s
40 -1.524939 2 S px 46 -1.185475 2 S px
14 0.899086 1 C s 101 0.899165 4 H s
45 -0.865287 2 S pz 42 0.835354 2 S pz
17 -0.791556 1 C pz 10 -0.711567 1 C s
Vector 71 Occ=0.000000D+00 E= 1.901743D+00
MO Center= -1.2D+00, 4.2D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.262642 2 S s 10 3.241682 1 C s
49 3.255771 2 S s 14 -3.087069 1 C s
45 -2.628603 2 S pz 43 -1.842715 2 S px
13 -1.691347 1 C pz 44 1.472752 2 S py
11 -1.342506 1 C px 42 1.343582 2 S pz
Vector 72 Occ=0.000000D+00 E= 2.118231D+00
MO Center= -1.1D+00, 3.7D-01, -6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.806611 2 S d -2 58 -0.528059 2 S d -2
56 -0.451929 2 S d 1 79 0.409163 3 Cl py
55 -0.403490 2 S d 0 76 -0.402355 3 Cl py
61 0.295862 2 S d 1 54 -0.285262 2 S d -1
82 -0.270570 3 Cl py 60 0.241558 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.127742D+00
MO Center= -1.1D+00, 3.8D-01, -6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.395499 1 C s 84 -1.043528 3 Cl s
57 -0.809073 2 S d 2 54 0.570523 2 S d -1
62 0.532220 2 S d 2 59 -0.395114 2 S d -1
56 -0.378301 2 S d 1 85 0.350985 3 Cl px
101 -0.351479 4 H s 15 0.331279 1 C px
Vector 74 Occ=0.000000D+00 E= 2.218021D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.712136 2 S d 0 60 -0.643453 2 S d 0
54 0.503475 2 S d -1 53 0.487302 2 S d -2
59 -0.454915 2 S d -1 58 -0.443656 2 S d -2
57 0.411154 2 S d 2 62 -0.371500 2 S d 2
12 0.363720 1 C py 56 -0.273032 2 S d 1
Vector 75 Occ=0.000000D+00 E= 2.222288D+00
MO Center= -1.4D-01, 9.1D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.387351 2 S s 80 1.066654 3 Cl pz
77 -0.996726 3 Cl pz 13 0.948383 1 C pz
10 -0.904028 1 C s 84 0.867723 3 Cl s
61 -0.785779 2 S d 1 83 -0.738223 3 Cl pz
100 -0.731069 4 H s 56 0.664760 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.234251D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.813504 3 Cl py 76 1.663811 3 Cl py
82 1.044468 3 Cl py 80 -1.016073 3 Cl pz
77 0.932203 3 Cl pz 70 -0.650713 3 Cl py
83 0.585197 3 Cl pz 86 -0.511442 3 Cl py
71 -0.364583 3 Cl pz 87 -0.286552 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.269574D+00
MO Center= -2.0D-01, 6.4D-02, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.490171 2 S s 10 1.450092 1 C s
84 0.946825 3 Cl s 80 -0.929818 3 Cl pz
45 -0.892735 2 S pz 78 0.874973 3 Cl px
11 -0.839440 1 C px 77 0.836123 3 Cl pz
100 -0.806667 4 H s 75 -0.746298 3 Cl px
Vector 78 Occ=0.000000D+00 E= 2.333667D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.807398 3 Cl d 0 89 0.570825 3 Cl d -1
95 -0.534510 3 Cl d 0 92 0.466151 3 Cl d 2
94 -0.377895 3 Cl d -1 97 -0.308599 3 Cl d 2
44 0.173148 2 S py 25 0.143770 1 C d 0
24 0.101644 1 C d -1 106 -0.100242 4 H py
Vector 79 Occ=0.000000D+00 E= 2.335219D+00
MO Center= 8.5D-01, -1.3D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.241297 1 C s 49 -2.754499 2 S s
10 -1.892889 1 C s 33 1.507037 2 S s
11 0.980428 1 C px 17 -0.883092 1 C pz
84 -0.879931 3 Cl s 45 0.846199 2 S pz
80 -0.791069 3 Cl pz 52 -0.717754 2 S pz
Vector 80 Occ=0.000000D+00 E= 2.362434D+00
MO Center= 6.0D-01, -1.4D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.643513 2 S s 10 -1.032752 1 C s
78 0.978175 3 Cl px 11 0.910107 1 C px
45 0.819230 2 S pz 75 -0.768828 3 Cl px
80 -0.584697 3 Cl pz 61 -0.567104 2 S d 1
68 -0.566903 3 Cl s 89 -0.540860 3 Cl d -1
Vector 81 Occ=0.000000D+00 E= 2.412258D+00
MO Center= 9.3D-01, -1.9D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.913131 3 Cl s 14 -1.499546 1 C s
78 1.318747 3 Cl px 75 -1.016694 3 Cl px
10 1.003690 1 C s 15 -1.006151 1 C px
33 -0.962878 2 S s 81 -0.759828 3 Cl px
68 -0.657041 3 Cl s 80 0.607112 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455292D+00
MO Center= 1.2D+00, -3.0D-01, 5.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.958885 3 Cl d -2 93 -0.832105 3 Cl d -2
91 -0.537244 3 Cl d 1 12 -0.464761 1 C py
96 0.466212 3 Cl d 1 23 -0.281044 1 C d -2
13 -0.260396 1 C pz 82 0.240219 3 Cl py
26 0.157463 1 C d 1 16 0.134187 1 C py
Vector 83 Occ=0.000000D+00 E= 2.552876D+00
MO Center= 5.3D-01, -2.7D-01, 4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.075511 2 S s 10 2.886376 1 C s
14 -2.219270 1 C s 99 -1.752531 4 H s
11 -1.505160 1 C px 45 -1.396333 2 S pz
13 -1.250877 1 C pz 43 -0.990914 2 S px
84 0.812824 3 Cl s 44 0.782336 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663830D+00
MO Center= -3.8D-01, -2.6D-01, 4.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.428927 1 C py 4 -1.139323 1 C py
9 0.800599 1 C pz 12 -0.801095 1 C py
5 -0.638339 1 C pz 16 0.508466 1 C py
13 -0.448837 1 C pz 51 -0.331814 2 S py
17 0.284885 1 C pz 47 0.271259 2 S py
Vector 85 Occ=0.000000D+00 E= 2.700143D+00
MO Center= 1.2D-01, -3.3D-01, 5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.932348 4 H s 13 -1.835042 1 C pz
68 -1.527844 3 Cl s 33 -1.494606 2 S s
11 1.427459 1 C px 14 1.311743 1 C s
12 1.028136 1 C py 98 -0.994002 4 H s
78 0.980538 3 Cl px 43 -0.964171 2 S px
Vector 86 Occ=0.000000D+00 E= 2.757128D+00
MO Center= 6.1D-02, -4.2D-01, 7.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.159330 1 C s 14 -4.272930 1 C s
99 -3.763350 4 H s 68 -2.566475 3 Cl s
49 1.993289 2 S s 78 1.892558 3 Cl px
33 -1.130826 2 S s 107 1.116102 4 H pz
75 -1.064630 3 Cl px 98 1.048237 4 H s
Vector 87 Occ=0.000000D+00 E= 3.153743D+00
MO Center= -4.2D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.677636 1 C d 0 25 -0.491892 1 C d 0
19 0.479082 1 C d -1 18 -0.422517 1 C d -2
103 0.398018 4 H py 22 0.391234 1 C d 2
24 -0.347760 1 C d -1 12 0.304397 1 C py
27 -0.283993 1 C d 2 23 0.259523 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.184606D+00
MO Center= -3.9D-01, -3.3D-01, 5.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.904524 4 H s 10 -1.579998 1 C s
7 1.455951 1 C px 33 1.029556 2 S s
24 0.951205 1 C d -1 78 0.859563 3 Cl px
84 0.849959 3 Cl s 25 -0.827267 1 C d 0
101 -0.825517 4 H s 68 -0.801363 3 Cl s
Vector 89 Occ=0.000000D+00 E= 3.260280D+00
MO Center= -3.0D-01, -2.7D-01, 4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.630412 3 Cl s 78 -2.045006 3 Cl px
10 -1.865679 1 C s 7 -1.796996 1 C px
11 -1.137307 1 C px 27 -1.075381 1 C d 2
3 1.068562 1 C px 14 1.055045 1 C s
99 0.931974 4 H s 75 0.886447 3 Cl px
Vector 90 Occ=0.000000D+00 E= 3.287965D+00
MO Center= -4.0D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.900619 1 C d -2 23 -0.658432 1 C d -2
21 -0.504598 1 C d 1 20 0.400037 1 C d 0
26 0.368905 1 C d 1 25 -0.330034 1 C d 0
19 0.282823 1 C d -1 24 -0.233331 1 C d -1
22 0.230959 1 C d 2 82 0.195824 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.390276D+00
MO Center= -4.8D-01, -2.6D-01, 4.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.485842 4 H s 9 2.342394 1 C pz
10 1.561530 1 C s 8 -1.312395 1 C py
107 1.282529 4 H pz 5 -1.069448 1 C pz
49 1.067679 2 S s 100 -1.070797 4 H s
14 -0.881730 1 C s 7 -0.843831 1 C px
Vector 92 Occ=0.000000D+00 E= 3.440472D+00
MO Center= -3.4D-01, -2.8D-01, 5.0D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.528673 1 C d 1 33 1.517108 2 S s
10 -1.341160 1 C s 9 1.168287 1 C pz
45 0.981991 2 S pz 99 -0.938607 4 H s
23 0.856483 1 C d -2 21 -0.714204 1 C d 1
13 0.663901 1 C pz 8 -0.654568 1 C py
Vector 93 Occ=0.000000D+00 E= 3.508541D+00
MO Center= -3.2D-01, -2.9D-01, 5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.381804 1 C s 14 -1.339701 1 C s
49 1.110221 2 S s 33 -1.099972 2 S s
25 0.821867 1 C d 0 22 0.765606 1 C d 2
13 -0.684794 1 C pz 27 -0.667118 1 C d 2
20 -0.642254 1 C d 0 43 -0.636404 2 S px
Vector 94 Occ=0.000000D+00 E= 3.912085D+00
MO Center= -7.8D-01, -6.5D-01, 1.2D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.027230 4 H py 106 -0.847302 4 H py
104 0.575535 4 H pz 107 -0.474726 4 H pz
12 0.387551 1 C py 20 -0.333316 1 C d 0
25 0.301791 1 C d 0 19 -0.235651 1 C d -1
13 0.217137 1 C pz 24 0.213364 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.997898D+00
MO Center= -8.0D-01, -6.6D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.118082 4 H px 102 1.093129 4 H px
11 0.982549 1 C px 33 0.904442 2 S s
49 0.842511 2 S s 84 -0.719237 3 Cl s
13 0.602468 1 C pz 104 0.457154 4 H pz
15 0.438884 1 C px 107 -0.428168 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.729777D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.653945 1 C s 100 -1.362997 4 H s
104 -1.024453 4 H pz 9 -0.644465 1 C pz
103 0.573980 4 H py 84 0.566439 3 Cl s
102 0.546549 4 H px 19 0.510124 1 C d -1
107 0.511887 4 H pz 21 -0.483965 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.902445D+00
MO Center= -1.2D+00, 3.9D-01, -6.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.023822 2 S s 30 -2.554197 2 S s
32 -1.915163 2 S s 49 1.600163 2 S s
14 -1.413229 1 C s 10 1.071471 1 C s
17 0.945622 1 C pz 45 -0.631224 2 S pz
16 -0.529812 1 C py 43 -0.466154 2 S px
Vector 98 Occ=0.000000D+00 E= 9.745934D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.202552 3 Cl s 65 -2.677815 3 Cl s
67 -2.097105 3 Cl s 84 -2.042836 3 Cl s
68 1.850502 3 Cl s 14 1.322669 1 C s
10 -0.861472 1 C s 15 0.810798 1 C px
85 0.791174 3 Cl px 81 -0.534877 3 Cl px
Vector 99 Occ=0.000000D+00 E= 1.728524D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200918 2 S py 35 -1.057230 2 S py
41 -0.829549 2 S py 39 0.672850 2 S pz
36 -0.592344 2 S pz 44 0.521934 2 S py
42 -0.464780 2 S pz 47 -0.300032 2 S py
45 0.292429 2 S pz 48 -0.168102 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732206D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.126027 2 S px 34 -0.988869 2 S px
40 -0.789270 2 S px 39 -0.696298 2 S pz
36 0.611461 2 S pz 43 0.530546 2 S px
42 0.488297 2 S pz 38 0.390123 2 S py
35 -0.342590 2 S py 45 -0.318861 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757208D+01
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.168263 1 C s 14 -1.164102 1 C s
49 1.099669 2 S s 33 -1.081681 2 S s
39 -1.004146 2 S pz 36 0.865381 2 S pz
45 -0.833047 2 S pz 37 -0.815347 2 S px
42 0.798585 2 S pz 34 0.702807 2 S px
Vector 102 Occ=0.000000D+00 E= 2.356391D+01
MO Center= -3.9D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202468 1 C s 1 2.025422 1 C s
99 -0.709511 4 H s 6 0.674886 1 C s
49 -0.521049 2 S s 14 0.434476 1 C s
72 -0.262613 3 Cl px 69 -0.254149 3 Cl px
17 -0.249939 1 C pz 107 0.236284 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579667D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003477 3 Cl py 70 2.974702 3 Cl py
76 -2.114970 3 Cl py 74 1.682786 3 Cl pz
71 1.666664 3 Cl pz 77 -1.184974 3 Cl pz
79 1.106957 3 Cl py 80 0.620205 3 Cl pz
82 -0.526103 3 Cl py 83 -0.294765 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594666D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999014 3 Cl pz 71 2.974367 3 Cl pz
77 -2.136624 3 Cl pz 73 -1.680286 3 Cl py
70 -1.666477 3 Cl py 76 1.197107 3 Cl py
80 1.163446 3 Cl pz 49 0.753051 2 S s
79 -0.651855 3 Cl py 14 -0.592040 1 C s
Vector 105 Occ=0.000000D+00 E= 2.693883D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.524261 3 Cl px 72 3.519988 3 Cl px
75 -2.726638 3 Cl px 78 1.965189 3 Cl px
10 1.548629 1 C s 68 -1.352719 3 Cl s
14 -1.208272 1 C s 84 0.805414 3 Cl s
11 0.730748 1 C px 49 0.472298 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890646D+02
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880572 2 S s 28 -1.538643 2 S s
30 -1.364963 2 S s 31 0.910841 2 S s
32 -0.411506 2 S s 49 0.333687 2 S s
14 -0.298116 1 C s 17 0.201899 1 C pz
10 0.198724 1 C s 45 -0.114247 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.157417D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918786 3 Cl s 63 -1.542493 3 Cl s
65 -1.457753 3 Cl s 66 0.998896 3 Cl s
67 -0.475376 3 Cl s 84 -0.470116 3 Cl s
68 0.416900 3 Cl s 14 0.296675 1 C s
10 -0.189015 1 C s 15 0.189930 1 C px
center of mass
--------------
x = 0.01642250 y = -0.03237001 z = 0.05777470
moments of inertia (a.u.)
------------------
152.577789854006 105.688759298147 -188.636618004801
105.688759298147 529.426538036191 65.062199923293
-188.636618004801 65.062199923293 449.754569809100
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.031025 0.685021 0.685021 -1.401066
1 0 1 0 -0.236452 0.718384 0.718384 -1.673219
1 0 0 1 0.422025 -1.282185 -1.282185 2.986395
2 2 0 0 -24.016127 -114.490371 -114.490371 204.964615
2 1 1 0 0.188563 25.630314 25.630314 -51.072064
2 1 0 1 -0.336554 -45.745795 -45.745795 91.155035
2 0 2 0 -23.328468 -21.179911 -21.179911 19.031354
2 0 1 1 -0.282934 16.842382 16.842382 -33.967698
2 0 0 2 -22.982005 -41.804255 -41.804255 60.626506
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.743973 -0.468938 0.836968 0.011168 -0.005551 0.009908
2 S -2.385273 0.785960 -1.402804 -0.006342 0.002499 -0.004460
3 Cl 2.520377 -0.592348 1.057243 -0.004514 -0.000084 0.000150
4 H -1.619273 -1.365027 2.436329 -0.000312 0.003136 -0.005597
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.36 |
----------------------------------------
| WALL | 0.00 | 4.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -897.13973120 -6.1D-03 0.00772 0.00318 0.09030 0.14679 24.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.61249 0.00772
2 Stretch 1 3 1.73258 -0.00449
3 Stretch 1 4 1.07504 -0.00566
4 Bend 2 1 3 127.01344 0.00169
5 Bend 2 1 4 121.88732 -0.00248
6 Bend 3 1 4 111.09924 0.00079
7 Torsion 2 1 3 4 179.99990 -0.00000
8 Torsion 2 1 4 3 -179.99990 0.00000
9 Torsion 3 1 2 4 -179.99989 0.00000
10 Torsion 2 4 1 3 179.99990 -0.00000
11 Torsion 3 2 1 4 179.99989 -0.00000
12 Torsion 2 3 1 4 -179.99990 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 24.1
Time prior to 1st pass: 24.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1399157803 -1.02D+03 3.62D-04 6.39D-04 24.8
d= 0,ls=0.0,diis 2 -897.1400069078 -9.11D-05 1.47D-04 7.50D-05 25.5
d= 0,ls=0.0,diis 3 -897.1399885659 1.83D-05 9.03D-05 2.03D-04 26.1
d= 0,ls=0.0,diis 4 -897.1400174030 -2.88D-05 2.42D-05 6.05D-06 26.7
d= 0,ls=0.0,diis 5 -897.1400181442 -7.41D-07 5.61D-06 2.35D-07 27.3
Total DFT energy = -897.140018144184
One electron energy = -1478.100574251781
Coulomb energy = 519.385021994652
Exchange-Corr. energy = -59.708813810434
Nuclear repulsion energy = 121.284347923379
Numeric. integr. density = 40.000000164850
Total iterative time = 3.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015852D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654075 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886408D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654368 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030568D+01
MO Center= -4.0D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563013 1 C s 2 0.463617 1 C s
Vector 4 Occ=2.000000D+00 E=-9.499270D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610281 3 Cl s 65 0.497678 3 Cl s
64 -0.326963 3 Cl s 63 -0.121798 3 Cl s
67 0.060040 3 Cl s 84 0.031331 3 Cl s
68 -0.028789 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.951246D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592832 2 S s 30 0.517246 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.054954 2 S s
Vector 6 Occ=2.000000D+00 E=-7.263355D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229010 3 Cl px 72 0.332335 3 Cl px
71 0.091049 3 Cl pz 75 0.052862 3 Cl px
70 -0.051010 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.255205D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076447 3 Cl py 71 0.603112 3 Cl pz
73 0.290998 3 Cl py 74 0.163040 3 Cl pz
76 0.045625 3 Cl py 77 0.025563 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.253289D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072673 3 Cl pz 70 -0.600997 3 Cl py
74 0.289963 3 Cl pz 73 -0.162461 3 Cl py
69 -0.104407 3 Cl px 77 0.045269 3 Cl pz
72 -0.028223 3 Cl px 76 -0.025363 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.913464D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.503540 2 S pz 37 0.408167 2 S px
38 -0.282132 2 S py 36 0.269099 2 S pz
34 0.218119 2 S px 35 -0.150775 2 S py
42 0.043996 2 S pz 40 0.035595 2 S px
Vector 10 Occ=2.000000D+00 E=-5.913234D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617148 2 S py 39 0.345783 2 S pz
35 0.329587 2 S py 36 0.184665 2 S pz
41 0.052253 2 S py 42 0.029277 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.904924D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.577607 2 S px 39 -0.356306 2 S pz
34 0.308843 2 S px 38 0.199632 2 S py
36 -0.190524 2 S pz 35 0.106747 2 S py
40 0.048251 2 S px 42 -0.029801 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.077047D-01
MO Center= 5.7D-01, -2.4D-01, 4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.480912 3 Cl s 68 0.437195 3 Cl s
66 -0.318037 3 Cl s 6 0.284351 1 C s
65 -0.171367 3 Cl s 32 0.162754 2 S s
84 -0.125687 3 Cl s 2 -0.104832 1 C s
31 -0.093070 2 S s 78 -0.091175 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.927574D-01
MO Center= -3.9D-01, 1.8D-02, -3.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.463502 2 S s 67 -0.334638 3 Cl s
68 -0.310727 3 Cl s 33 0.261446 2 S s
31 -0.257796 2 S s 6 0.235980 1 C s
66 0.215515 3 Cl s 30 -0.153590 2 S s
10 0.131231 1 C s 65 0.116613 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.108739D-01
MO Center= -3.2D-01, -2.2D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.373776 2 S s 6 -0.295992 1 C s
33 0.273977 2 S s 68 0.229690 3 Cl s
10 -0.217926 1 C s 67 0.207069 3 Cl s
31 -0.200538 2 S s 99 -0.185035 4 H s
78 0.153128 3 Cl px 9 -0.139163 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.882701D-01
MO Center= 2.5D-01, -2.9D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.321531 3 Cl px 7 -0.214487 1 C px
69 -0.203758 3 Cl px 68 0.163745 3 Cl s
99 0.160805 4 H s 75 0.148323 3 Cl px
3 -0.138268 1 C px 9 0.138710 1 C pz
67 0.133960 3 Cl s 43 -0.131321 2 S px
Vector 16 Occ=2.000000D+00 E=-4.371390D-01
MO Center= -6.9D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326855 2 S s 32 0.284867 2 S s
45 -0.260940 2 S pz 78 -0.202054 3 Cl px
43 -0.173790 2 S px 9 0.157421 1 C pz
31 -0.155452 2 S s 7 0.151244 1 C px
42 -0.151023 2 S pz 44 0.146199 2 S py
Vector 17 Occ=2.000000D+00 E=-4.020609D-01
MO Center= 4.3D-01, -2.0D-01, 3.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.360344 3 Cl py 70 -0.222893 3 Cl py
80 0.201893 3 Cl pz 8 0.195993 1 C py
82 0.195021 3 Cl py 44 0.169742 2 S py
76 0.165176 3 Cl py 12 0.146988 1 C py
71 -0.124882 3 Cl pz 4 0.122753 1 C py
Vector 18 Occ=2.000000D+00 E=-3.379562D-01
MO Center= 1.0D+00, -2.7D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.466953 3 Cl pz 83 0.306335 3 Cl pz
71 -0.289203 3 Cl pz 79 -0.261624 3 Cl py
77 0.220367 3 Cl pz 82 -0.171633 3 Cl py
70 0.162034 3 Cl py 76 -0.123467 3 Cl py
49 -0.106635 2 S s 9 -0.095340 1 C pz
Vector 19 Occ=2.000000D+00 E=-3.109968D-01
MO Center= -1.4D-01, 3.0D-02, -5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.343928 2 S py 79 -0.323338 3 Cl py
82 -0.227019 3 Cl py 70 0.197750 3 Cl py
45 0.192696 2 S pz 80 -0.181159 3 Cl pz
41 0.174040 2 S py 47 0.171510 2 S py
76 -0.151096 3 Cl py 8 0.136114 1 C py
Vector 20 Occ=2.000000D+00 E=-2.612000D-01
MO Center= -1.0D+00, 3.1D-01, -5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.455167 2 S px 46 0.286018 2 S px
45 -0.272507 2 S pz 40 0.228789 2 S px
48 -0.164513 2 S pz 37 -0.156895 2 S px
78 0.155479 3 Cl px 44 0.152681 2 S py
42 -0.136297 2 S pz 49 0.117499 2 S s
Vector 21 Occ=0.000000D+00 E=-1.113585D-01
MO Center= -6.4D-01, 6.1D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373505 1 C py 44 -0.354887 2 S py
47 -0.327913 2 S py 8 0.289459 1 C py
16 0.224375 1 C py 13 0.209267 1 C pz
45 -0.198836 2 S pz 4 0.189738 1 C py
48 -0.183723 2 S pz 9 0.162178 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.519853D-02
MO Center= 6.5D-04, -4.5D-01, 8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.825132 1 C s 84 -1.664087 3 Cl s
101 -1.347472 4 H s 49 -1.131284 2 S s
10 0.799151 1 C s 85 0.771136 3 Cl px
15 0.437392 1 C px 81 0.413624 3 Cl px
50 -0.380917 2 S px 6 0.328532 1 C s
Vector 23 Occ=0.000000D+00 E=-3.276159D-03
MO Center= 6.3D-02, -6.5D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.436851 3 Cl s 101 -2.402330 4 H s
15 -1.706935 1 C px 14 -1.076676 1 C s
85 -1.076749 3 Cl px 17 0.804537 1 C pz
50 0.485090 2 S px 16 -0.450768 1 C py
68 0.251786 3 Cl s 67 0.209342 3 Cl s
Vector 24 Occ=0.000000D+00 E= 3.091943D-02
MO Center= -1.7D+00, 8.5D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.335104 3 Cl s 52 -0.988027 2 S pz
15 -0.858529 1 C px 50 -0.664939 2 S px
85 -0.651153 3 Cl px 51 0.553571 2 S py
33 -0.424035 2 S s 49 0.399155 2 S s
46 0.375242 2 S px 87 -0.367230 3 Cl pz
Vector 25 Occ=0.000000D+00 E= 3.428740D-02
MO Center= 2.7D-01, 9.3D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.902733 2 S s 101 -2.957081 4 H s
17 2.575051 1 C pz 50 1.471810 2 S px
16 -1.442747 1 C py 84 -1.418534 3 Cl s
15 1.306233 1 C px 85 1.044515 3 Cl px
52 0.895185 2 S pz 100 -0.664046 4 H s
Vector 26 Occ=0.000000D+00 E= 4.878482D-02
MO Center= -6.2D-01, 1.3D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.025125 2 S py 47 -0.610678 2 S py
52 0.574353 2 S pz 48 -0.342150 2 S pz
86 0.329450 3 Cl py 82 -0.230133 3 Cl py
16 0.221413 1 C py 87 0.184585 3 Cl pz
83 -0.128939 3 Cl pz 17 0.124048 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.010381D-02
MO Center= -1.1D+00, -5.9D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.820803 2 S s 14 -4.518878 1 C s
101 -2.426954 4 H s 52 2.393154 2 S pz
17 2.145400 1 C pz 51 -1.340835 2 S py
16 -1.202023 1 C py 87 -0.755721 3 Cl pz
50 0.629670 2 S px 46 0.541521 2 S px
Vector 28 Occ=0.000000D+00 E= 8.428959D-02
MO Center= -2.7D-01, -1.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.908621 1 C s 84 -4.009399 3 Cl s
15 3.019880 1 C px 101 -1.794612 4 H s
50 -1.231116 2 S px 49 1.057139 2 S s
52 0.979171 2 S pz 87 0.855044 3 Cl pz
51 -0.548567 2 S py 85 0.546597 3 Cl px
Vector 29 Occ=0.000000D+00 E= 8.439117D-02
MO Center= 2.8D-01, -3.1D-02, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323339 2 S py 86 -1.163456 3 Cl py
52 0.741409 2 S pz 87 -0.651890 3 Cl pz
47 -0.462670 2 S py 82 0.450834 3 Cl py
16 -0.351095 1 C py 48 -0.259217 2 S pz
83 0.252603 3 Cl pz 17 -0.196707 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.145876D-02
MO Center= 8.3D-01, -1.3D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.618256 3 Cl s 50 -1.348437 2 S px
49 -1.206573 2 S s 85 1.086526 3 Cl px
81 -1.019146 3 Cl px 10 -0.820664 1 C s
46 0.746885 2 S px 100 0.659192 4 H s
15 -0.644156 1 C px 17 -0.618842 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.053745D-01
MO Center= -1.7D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.561308 1 C py 86 -1.553024 3 Cl py
17 1.435033 1 C pz 51 -1.436901 2 S py
87 -0.870127 3 Cl pz 52 -0.805071 2 S pz
12 -0.383975 1 C py 82 0.328519 3 Cl py
13 -0.215134 1 C pz 83 0.184064 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.113478D-01
MO Center= 3.3D-01, -1.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.693577 2 S s 15 3.362475 1 C px
17 3.025026 1 C pz 84 -2.560268 3 Cl s
87 -1.808346 3 Cl pz 101 -1.748666 4 H s
16 -1.694855 1 C py 50 -1.037741 2 S px
86 1.013181 3 Cl py 33 0.747313 2 S s
Vector 33 Occ=0.000000D+00 E= 1.194759D-01
MO Center= -7.4D-01, -3.0D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -11.461611 2 S s 14 10.750321 1 C s
101 4.653310 4 H s 17 -4.595395 1 C pz
84 -3.532653 3 Cl s 16 2.574706 1 C py
50 -1.904997 2 S px 10 1.239726 1 C s
52 -1.223118 2 S pz 48 -1.203480 2 S pz
Vector 34 Occ=0.000000D+00 E= 1.291021D-01
MO Center= -1.1D+00, -6.2D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.205685 1 C s 101 -6.188592 4 H s
49 -4.606304 2 S s 15 -3.160722 1 C px
17 1.844760 1 C pz 52 -1.104320 2 S pz
48 -1.057697 2 S pz 16 -1.033580 1 C py
33 -0.879984 2 S s 100 -0.820840 4 H s
Vector 35 Occ=0.000000D+00 E= 1.447159D-01
MO Center= -8.6D-01, 2.9D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.963121 1 C s 49 -13.121041 2 S s
84 -9.508165 3 Cl s 52 -3.951309 2 S pz
50 -3.200973 2 S px 85 3.198361 3 Cl px
17 -2.889026 1 C pz 51 2.213836 2 S py
15 1.627555 1 C px 16 1.618668 1 C py
Vector 36 Occ=0.000000D+00 E= 1.715820D-01
MO Center= -1.9D-01, -2.1D-02, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.302049 2 S s 84 -9.370472 3 Cl s
14 -8.787634 1 C s 17 8.787890 1 C pz
15 6.574876 1 C px 101 -5.427003 4 H s
52 5.242208 2 S pz 16 -4.923665 1 C py
50 3.224772 2 S px 85 3.077905 3 Cl px
Vector 37 Occ=0.000000D+00 E= 1.931920D-01
MO Center= -2.9D-01, -3.7D-01, 6.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.760096 3 Cl s 14 -10.550469 1 C s
49 6.956611 2 S s 15 -5.947955 1 C px
17 5.955092 1 C pz 101 -5.563329 4 H s
100 -3.774832 4 H s 16 -3.336519 1 C py
85 -3.318952 3 Cl px 50 1.645690 2 S px
Vector 38 Occ=0.000000D+00 E= 3.103370D-01
MO Center= -1.1D+00, 4.3D-01, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.222560 2 S py 51 -1.588627 2 S py
48 1.245259 2 S pz 52 -0.890079 2 S pz
44 -0.733219 2 S py 45 -0.410809 2 S pz
60 -0.161475 2 S d 0 12 -0.147431 1 C py
93 -0.135658 3 Cl d -2 86 0.124282 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.197426D-01
MO Center= -8.7D-01, 5.7D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.053204 2 S s 14 -3.970571 1 C s
17 3.891954 1 C pz 48 2.442604 2 S pz
16 -2.180580 1 C py 101 -1.837901 4 H s
47 -1.368546 2 S py 100 -1.361073 4 H s
15 1.214563 1 C px 46 1.044751 2 S px
Vector 40 Occ=0.000000D+00 E= 3.268225D-01
MO Center= -1.4D+00, 3.7D-01, -6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.261953 2 S s 46 2.663583 2 S px
15 1.941792 1 C px 84 -1.761842 3 Cl s
50 -1.722384 2 S px 52 1.276074 2 S pz
17 1.145113 1 C pz 101 -1.117501 4 H s
14 -0.922276 1 C s 43 -0.822391 2 S px
Vector 41 Occ=0.000000D+00 E= 3.539711D-01
MO Center= -5.5D-01, 9.6D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.638599 2 S py 58 -0.444842 2 S d -2
48 0.357801 2 S pz 51 -0.280830 2 S py
60 0.251621 2 S d 0 93 0.250714 3 Cl d -2
61 0.249237 2 S d 1 16 -0.242974 1 C py
23 -0.236985 1 C d -2 44 -0.227845 2 S py
Vector 42 Occ=0.000000D+00 E= 3.719746D-01
MO Center= 8.3D-02, 2.8D-03, -4.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.613795 2 S py 82 0.498271 3 Cl py
86 -0.489386 3 Cl py 51 -0.465685 2 S py
16 0.369278 1 C py 48 0.343887 2 S pz
44 -0.332182 2 S py 58 0.313447 2 S d -2
93 0.284681 3 Cl d -2 95 -0.285341 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.762273D-01
MO Center= 4.5D-01, -1.7D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.366836 1 C px 81 1.867534 3 Cl px
101 1.863116 4 H s 100 1.741484 4 H s
84 -1.493520 3 Cl s 17 -1.451405 1 C pz
46 -1.334179 2 S px 14 -1.228831 1 C s
85 -1.178704 3 Cl px 10 0.956103 1 C s
Vector 44 Occ=0.000000D+00 E= 3.860229D-01
MO Center= -4.8D-01, 1.1D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.302447 1 C s 101 -2.579107 4 H s
84 -2.343295 3 Cl s 17 2.325386 1 C pz
100 -1.664117 4 H s 49 1.437128 2 S s
11 -1.313096 1 C px 16 -1.302865 1 C py
85 1.269936 3 Cl px 81 -1.222576 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.053260D-01
MO Center= 2.9D-01, -2.6D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.561799 1 C pz 49 3.322296 2 S s
101 -3.033964 4 H s 100 -2.264549 4 H s
10 2.089664 1 C s 16 -1.995603 1 C py
84 1.507057 3 Cl s 87 -1.479604 3 Cl pz
48 -1.350782 2 S pz 15 -1.174349 1 C px
Vector 46 Occ=0.000000D+00 E= 4.251162D-01
MO Center= 7.3D-01, -1.8D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.196239 3 Cl py 86 -0.905685 3 Cl py
83 0.670233 3 Cl pz 87 -0.507441 3 Cl pz
79 -0.494313 3 Cl py 95 0.359126 3 Cl d 0
58 0.325119 2 S d -2 80 -0.276955 3 Cl pz
94 0.253900 3 Cl d -1 93 0.222757 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.295281D-01
MO Center= 8.0D-01, -1.5D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.564889 1 C s 100 -2.242545 4 H s
81 2.139223 3 Cl px 49 -1.663139 2 S s
84 -1.653054 3 Cl s 11 1.397186 1 C px
101 -1.402902 4 H s 10 1.132153 1 C s
13 0.951994 1 C pz 68 -0.946527 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476400D-01
MO Center= 4.1D-01, -1.8D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.344863 2 S s 100 -1.601548 4 H s
14 -1.592108 1 C s 17 1.391085 1 C pz
101 -1.195357 4 H s 13 1.021548 1 C pz
46 0.914618 2 S px 11 0.808625 1 C px
16 -0.779396 1 C py 81 0.750799 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.660384D-01
MO Center= 6.5D-01, -8.2D-02, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.362227 3 Cl py 86 -0.943744 3 Cl py
83 0.763231 3 Cl pz 47 -0.716223 2 S py
79 -0.615907 3 Cl py 87 -0.528762 3 Cl pz
51 0.427350 2 S py 48 -0.401285 2 S pz
95 -0.357506 3 Cl d 0 80 -0.345081 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.727636D-01
MO Center= 4.0D-01, -2.8D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.874897 2 S s 14 9.201386 1 C s
17 -4.805910 1 C pz 101 3.842741 4 H s
84 -3.030763 3 Cl s 16 2.692656 1 C py
52 -2.012856 2 S pz 50 -1.774828 2 S px
83 1.634300 3 Cl pz 51 1.127758 2 S py
Vector 51 Occ=0.000000D+00 E= 4.822791D-01
MO Center= 1.3D-01, -1.4D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.798550 3 Cl py 12 0.480483 1 C py
16 -0.447273 1 C py 83 0.447421 3 Cl pz
79 -0.436477 3 Cl py 8 -0.429774 1 C py
51 0.378344 2 S py 86 -0.339443 3 Cl py
93 -0.333441 3 Cl d -2 60 0.326903 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.141984D-01
MO Center= -4.2D-01, -4.2D-01, 7.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.903166 3 Cl s 100 -3.888548 4 H s
11 -2.830895 1 C px 15 -1.982848 1 C px
81 -1.436644 3 Cl px 33 -1.315611 2 S s
10 1.270440 1 C s 13 1.060752 1 C pz
49 -1.049609 2 S s 68 0.869993 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.561379D-01
MO Center= -5.4D-01, -3.7D-01, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.473455 1 C py 16 -1.260446 1 C py
13 0.825543 1 C pz 51 0.797741 2 S py
17 -0.706201 1 C pz 86 0.691301 3 Cl py
8 -0.682525 1 C py 82 -0.660818 3 Cl py
47 -0.582466 2 S py 52 0.446959 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.973655D-01
MO Center= -7.2D-01, -2.4D-01, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.155888 2 S s 14 -3.663443 1 C s
13 3.251701 1 C pz 100 -3.052144 4 H s
10 2.479548 1 C s 49 2.239393 2 S s
12 -1.821861 1 C py 99 -1.441388 4 H s
17 1.334505 1 C pz 32 -1.230034 2 S s
Vector 55 Occ=0.000000D+00 E= 6.431224D-01
MO Center= -3.1D-01, -5.8D-02, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.815537 1 C s 49 -2.129568 2 S s
11 1.992700 1 C px 10 -1.233051 1 C s
17 -1.035506 1 C pz 84 -0.936042 3 Cl s
52 -0.850293 2 S pz 83 -0.842441 3 Cl pz
48 0.822340 2 S pz 46 -0.753108 2 S px
Vector 56 Occ=0.000000D+00 E= 6.818448D-01
MO Center= -4.2D-01, 3.8D-02, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.854834 2 S s 10 6.136220 1 C s
14 -6.002494 1 C s 33 -4.384128 2 S s
84 -2.959771 3 Cl s 15 2.630345 1 C px
52 2.441158 2 S pz 11 -1.675557 1 C px
99 -1.599319 4 H s 48 -1.504373 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.361180D-01
MO Center= 4.5D-01, -3.1D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.819410 1 C s 84 -5.221997 3 Cl s
10 -2.631862 1 C s 15 1.978620 1 C px
99 1.546521 4 H s 13 -1.537297 1 C pz
85 1.352812 3 Cl px 49 -1.320230 2 S s
6 0.952878 1 C s 68 0.956145 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.932889D-01
MO Center= -3.0D-01, -2.3D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.588981 1 C py 13 0.890318 1 C pz
47 -0.703594 2 S py 106 -0.703583 4 H py
82 -0.692141 3 Cl py 51 0.502608 2 S py
16 -0.498854 1 C py 93 0.462864 3 Cl d -2
48 -0.394201 2 S pz 107 -0.394205 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.115642D-01
MO Center= -2.4D-01, -1.2D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.378990 2 S s 14 -3.753245 1 C s
10 3.234601 1 C s 33 -3.085137 2 S s
13 -3.050513 1 C pz 17 2.353049 1 C pz
101 -1.780428 4 H s 12 1.709165 1 C py
99 1.699501 4 H s 50 1.574021 2 S px
Vector 60 Occ=0.000000D+00 E= 8.858280D-01
MO Center= -9.4D-01, 2.0D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.173427 2 S s 14 -4.025879 1 C s
17 2.455438 1 C pz 15 1.406174 1 C px
16 -1.375730 1 C py 33 1.343653 2 S s
32 -1.317925 2 S s 6 -1.083988 1 C s
11 -0.952983 1 C px 84 -0.949508 3 Cl s
Vector 61 Occ=0.000000D+00 E= 9.531116D-01
MO Center= 6.5D-02, -3.2D-01, 5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.306966 3 Cl s 10 -1.892136 1 C s
15 -1.816214 1 C px 99 1.531252 4 H s
11 -1.434894 1 C px 49 -1.413539 2 S s
85 -1.407782 3 Cl px 67 1.323327 3 Cl s
13 -0.988998 1 C pz 14 -0.991747 1 C s
Vector 62 Occ=0.000000D+00 E= 1.005039D+00
MO Center= -3.4D-01, -2.4D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.194568 1 C d -2 26 -0.669289 1 C d 1
93 0.539379 3 Cl d -2 106 0.531378 4 H py
60 0.448265 2 S d 0 82 -0.413755 3 Cl py
59 0.316921 2 S d -1 96 -0.302202 3 Cl d 1
107 0.297722 4 H pz 47 0.274933 2 S py
Vector 63 Occ=0.000000D+00 E= 1.049830D+00
MO Center= -7.6D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.176972 2 S s 10 -4.493537 1 C s
11 2.954690 1 C px 13 2.395135 1 C pz
48 1.664785 2 S pz 99 1.350884 4 H s
12 -1.341946 1 C py 45 1.289438 2 S pz
100 -1.074086 4 H s 105 -1.070909 4 H px
Vector 64 Occ=0.000000D+00 E= 1.070743D+00
MO Center= -4.9D-01, -3.4D-01, 6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.173177 4 H py 25 1.167125 1 C d 0
24 0.825158 1 C d -1 27 0.673839 1 C d 2
107 -0.657312 4 H pz 58 0.415503 2 S d -2
44 0.349462 2 S py 60 0.323101 2 S d 0
61 -0.232805 2 S d 1 59 0.228423 2 S d -1
Vector 65 Occ=0.000000D+00 E= 1.191770D+00
MO Center= 1.0D+00, -3.0D-01, 5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.718915 3 Cl s 84 -3.931841 3 Cl s
11 -3.373929 1 C px 10 -2.793267 1 C s
49 2.520627 2 S s 67 -2.530877 3 Cl s
14 2.490856 1 C s 81 -2.443575 3 Cl px
85 1.950698 3 Cl px 15 1.764129 1 C px
Vector 66 Occ=0.000000D+00 E= 1.289572D+00
MO Center= -6.1D-01, -2.9D-01, 5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.392814 1 C s 68 -2.743031 3 Cl s
100 -2.358082 4 H s 49 2.259407 2 S s
17 1.842322 1 C pz 14 -1.803976 1 C s
27 1.754841 1 C d 2 84 1.752122 3 Cl s
101 -1.475778 4 H s 33 -1.463759 2 S s
Vector 67 Occ=0.000000D+00 E= 1.349523D+00
MO Center= -2.4D-01, -3.6D-01, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.980355 2 S s 10 4.500205 1 C s
14 -4.395743 1 C s 33 -3.710105 2 S s
13 -2.511687 1 C pz 45 -2.195833 2 S pz
26 -1.987013 1 C d 1 17 1.920884 1 C pz
43 -1.687810 2 S px 12 1.407247 1 C py
Vector 68 Occ=0.000000D+00 E= 1.432426D+00
MO Center= -8.2D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.275261 1 C s 99 -4.655975 4 H s
100 -2.938439 4 H s 14 -2.526605 1 C s
107 2.179636 4 H pz 13 1.849457 1 C pz
105 -1.705837 4 H px 24 -1.484133 1 C d -1
11 -1.436584 1 C px 6 1.397515 1 C s
Vector 69 Occ=0.000000D+00 E= 1.663255D+00
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.822551 2 S py 41 -1.573756 2 S py
47 -1.186867 2 S py 45 1.021138 2 S pz
42 -0.881744 2 S pz 48 -0.664978 2 S pz
51 0.619886 2 S py 38 0.360343 2 S py
52 0.347311 2 S pz 39 0.201893 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.717029D+00
MO Center= -1.2D+00, 3.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.074367 2 S px 49 -1.624542 2 S s
40 -1.530394 2 S px 46 -1.181822 2 S px
14 0.954274 1 C s 101 0.885766 4 H s
45 -0.844752 2 S pz 42 0.828067 2 S pz
17 -0.785646 1 C pz 10 -0.769362 1 C s
Vector 71 Occ=0.000000D+00 E= 1.902847D+00
MO Center= -1.2D+00, 4.2D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.329994 2 S s 10 3.249119 1 C s
49 3.203663 2 S s 14 -3.058401 1 C s
45 -2.653829 2 S pz 43 -1.838968 2 S px
13 -1.732483 1 C pz 44 1.486885 2 S py
42 1.349469 2 S pz 11 -1.330154 1 C px
Vector 72 Occ=0.000000D+00 E= 2.117743D+00
MO Center= -1.1D+00, 3.8D-01, -6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.811296 2 S d -2 58 -0.532508 2 S d -2
56 -0.454554 2 S d 1 79 0.401312 3 Cl py
55 -0.398579 2 S d 0 76 -0.395227 3 Cl py
61 0.298354 2 S d 1 54 -0.281790 2 S d -1
82 -0.265913 3 Cl py 60 0.237948 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.127283D+00
MO Center= -1.1D+00, 3.8D-01, -6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.387801 1 C s 84 -1.064701 3 Cl s
57 -0.813640 2 S d 2 54 0.566232 2 S d -1
62 0.536138 2 S d 2 59 -0.392029 2 S d -1
56 -0.376060 2 S d 1 15 0.352895 1 C px
85 0.353848 3 Cl px 101 -0.327720 4 H s
Vector 74 Occ=0.000000D+00 E= 2.217144D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.718565 2 S d 0 60 -0.653200 2 S d 0
54 0.508020 2 S d -1 53 0.472696 2 S d -2
59 -0.461806 2 S d -1 58 -0.434613 2 S d -2
57 0.414865 2 S d 2 62 -0.377126 2 S d 2
12 0.367498 1 C py 56 -0.264847 2 S d 1
Vector 75 Occ=0.000000D+00 E= 2.221614D+00
MO Center= -1.5D-01, 9.5D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.502617 2 S s 80 1.049120 3 Cl pz
10 -1.018919 1 C s 77 -0.985610 3 Cl pz
13 0.975705 1 C pz 61 -0.807951 2 S d 1
84 0.785161 3 Cl s 83 -0.731319 3 Cl pz
100 -0.726808 4 H s 56 0.678133 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.235366D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.811626 3 Cl py 76 1.663839 3 Cl py
82 1.042136 3 Cl py 80 -1.015020 3 Cl pz
77 0.932218 3 Cl pz 70 -0.650944 3 Cl py
83 0.583889 3 Cl pz 86 -0.509947 3 Cl py
71 -0.364712 3 Cl pz 87 -0.285714 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.267036D+00
MO Center= -2.9D-01, 8.5D-02, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.565155 2 S s 10 1.532366 1 C s
84 0.945387 3 Cl s 45 -0.931749 2 S pz
11 -0.886748 1 C px 78 0.860745 3 Cl px
80 -0.859693 3 Cl pz 100 -0.824863 4 H s
77 0.775819 3 Cl pz 75 -0.739051 3 Cl px
Vector 78 Occ=0.000000D+00 E= 2.334969D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.807848 3 Cl d 0 89 0.571185 3 Cl d -1
95 -0.534126 3 Cl d 0 92 0.466407 3 Cl d 2
94 -0.377652 3 Cl d -1 97 -0.308375 3 Cl d 2
44 0.172862 2 S py 25 0.141478 1 C d 0
24 0.100030 1 C d -1 106 -0.098402 4 H py
Vector 79 Occ=0.000000D+00 E= 2.335152D+00
MO Center= 8.5D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.249094 1 C s 49 -2.802621 2 S s
10 -1.896134 1 C s 33 1.555769 2 S s
11 0.972048 1 C px 17 -0.897597 1 C pz
80 -0.895334 3 Cl pz 45 0.864008 2 S pz
84 -0.865886 3 Cl s 77 0.773712 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.362540D+00
MO Center= 7.0D-01, -1.6D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.536826 2 S s 78 0.995712 3 Cl px
10 -0.879176 1 C s 11 0.828710 1 C px
75 -0.784083 3 Cl px 45 0.756061 2 S pz
89 -0.579924 3 Cl d -1 80 -0.572339 3 Cl pz
14 -0.560297 1 C s 68 -0.551804 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.414554D+00
MO Center= 9.1D-01, -1.8D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.870077 3 Cl s 14 -1.476719 1 C s
78 1.329488 3 Cl px 10 1.050364 1 C s
75 -1.020386 3 Cl px 33 -1.010268 2 S s
15 -0.988781 1 C px 81 -0.748699 3 Cl px
68 -0.675038 3 Cl s 80 0.608915 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.456055D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.958995 3 Cl d -2 93 -0.829477 3 Cl d -2
91 -0.537305 3 Cl d 1 12 -0.464300 1 C py
96 0.464739 3 Cl d 1 23 -0.278914 1 C d -2
13 -0.260138 1 C pz 82 0.238938 3 Cl py
26 0.156270 1 C d 1 16 0.133805 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553269D+00
MO Center= 5.7D-01, -2.7D-01, 4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.066889 2 S s 10 2.799158 1 C s
14 -2.041398 1 C s 99 -1.625580 4 H s
11 -1.433611 1 C px 45 -1.378314 2 S pz
13 -1.280726 1 C pz 43 -0.986633 2 S px
100 0.781561 4 H s 44 0.772241 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663897D+00
MO Center= -3.9D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.428297 1 C py 4 -1.139281 1 C py
9 0.800246 1 C pz 12 -0.803988 1 C py
5 -0.638316 1 C pz 16 0.508316 1 C py
13 -0.450458 1 C pz 51 -0.334084 2 S py
17 0.284800 1 C pz 47 0.274018 2 S py
Vector 85 Occ=0.000000D+00 E= 2.698972D+00
MO Center= 2.0D-01, -3.1D-01, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.597912 4 H s 13 -1.735707 1 C pz
68 -1.740547 3 Cl s 33 -1.557631 2 S s
11 1.508638 1 C px 10 1.245639 1 C s
78 1.134719 3 Cl px 12 0.972481 1 C py
43 -0.972213 2 S px 14 0.932646 1 C s
Vector 86 Occ=0.000000D+00 E= 2.757331D+00
MO Center= -4.8D-02, -4.5D-01, 8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.028636 1 C s 14 -4.383270 1 C s
99 -4.054779 4 H s 68 -2.363331 3 Cl s
49 1.963252 2 S s 78 1.750142 3 Cl px
107 1.191517 4 H pz 13 1.155619 1 C pz
98 1.150438 4 H s 33 -0.979893 2 S s
Vector 87 Occ=0.000000D+00 E= 3.160935D+00
MO Center= -4.3D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.682974 1 C d 0 25 -0.500325 1 C d 0
19 0.482855 1 C d -1 18 -0.421020 1 C d -2
22 0.394316 1 C d 2 103 0.391284 4 H py
24 -0.353721 1 C d -1 12 0.302069 1 C py
27 -0.288861 1 C d 2 23 0.255239 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.180846D+00
MO Center= -4.1D-01, -3.4D-01, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.778289 4 H s 10 -1.578374 1 C s
7 1.350611 1 C px 33 1.048859 2 S s
24 0.952881 1 C d -1 84 0.829071 3 Cl s
25 -0.814479 1 C d 0 101 -0.818013 4 H s
100 -0.803481 4 H s 17 0.796958 1 C pz
Vector 89 Occ=0.000000D+00 E= 3.259462D+00
MO Center= -2.7D-01, -2.8D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.687588 3 Cl s 78 -2.112492 3 Cl px
7 -1.918143 1 C px 10 -1.571990 1 C s
11 -1.240344 1 C px 3 1.117375 1 C px
27 -1.098343 1 C d 2 75 0.925951 3 Cl px
14 0.876616 1 C s 97 0.790047 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.286973D+00
MO Center= -4.0D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.902793 1 C d -2 23 -0.658101 1 C d -2
21 -0.505816 1 C d 1 20 0.396076 1 C d 0
26 0.368720 1 C d 1 25 -0.331371 1 C d 0
19 0.280022 1 C d -1 24 -0.234276 1 C d -1
22 0.228673 1 C d 2 82 0.194950 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.392568D+00
MO Center= -4.9D-01, -2.4D-01, 4.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.558911 4 H s 9 2.402684 1 C pz
10 1.649531 1 C s 8 -1.346175 1 C py
107 1.288638 4 H pz 5 -1.101735 1 C pz
100 -1.023210 4 H s 49 0.967939 2 S s
14 -0.901897 1 C s 106 -0.721997 4 H py
Vector 92 Occ=0.000000D+00 E= 3.441975D+00
MO Center= -3.4D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.530551 1 C d 1 33 1.532957 2 S s
10 -1.368882 1 C s 9 1.158683 1 C pz
45 0.998392 2 S pz 99 -0.923586 4 H s
23 0.857535 1 C d -2 21 -0.727998 1 C d 1
13 0.671597 1 C pz 8 -0.649187 1 C py
Vector 93 Occ=0.000000D+00 E= 3.512780D+00
MO Center= -3.3D-01, -2.8D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.557406 1 C s 14 -1.459402 1 C s
49 1.210462 2 S s 33 -1.137506 2 S s
25 0.845572 1 C d 0 22 0.753600 1 C d 2
13 -0.680815 1 C pz 27 -0.660622 1 C d 2
24 -0.656531 1 C d -1 20 -0.642088 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.904616D+00
MO Center= -7.9D-01, -6.5D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.029036 4 H py 106 -0.844487 4 H py
104 0.576547 4 H pz 107 -0.473148 4 H pz
12 0.384993 1 C py 20 -0.328103 1 C d 0
25 0.299593 1 C d 0 19 -0.231966 1 C d -1
13 0.215703 1 C pz 24 0.211810 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.989722D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.116971 4 H px 102 1.105897 4 H px
11 0.980717 1 C px 33 0.968413 2 S s
49 0.863781 2 S s 84 -0.676934 3 Cl s
13 0.629724 1 C pz 104 0.445713 4 H pz
15 0.421667 1 C px 107 -0.401505 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.712424D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.689888 1 C s 100 -1.357092 4 H s
104 -1.025211 4 H pz 9 -0.646183 1 C pz
103 0.574405 4 H py 84 0.539403 3 Cl s
102 0.526559 4 H px 107 0.527289 4 H pz
19 0.508102 1 C d -1 21 -0.467392 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.910749D+00
MO Center= -1.2D+00, 3.9D-01, -6.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.028582 2 S s 30 -2.555437 2 S s
32 -1.930265 2 S s 49 1.723020 2 S s
14 -1.522590 1 C s 10 1.140103 1 C s
17 0.990511 1 C pz 45 -0.655974 2 S pz
16 -0.554963 1 C py 43 -0.478957 2 S px
Vector 98 Occ=0.000000D+00 E= 9.745919D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.201803 3 Cl s 65 -2.677572 3 Cl s
67 -2.096032 3 Cl s 84 -2.031347 3 Cl s
68 1.849712 3 Cl s 14 1.302653 1 C s
10 -0.877531 1 C s 15 0.808457 1 C px
85 0.789938 3 Cl px 49 0.543310 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728481D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200933 2 S py 35 -1.057236 2 S py
41 -0.829683 2 S py 39 0.672858 2 S pz
36 -0.592348 2 S pz 44 0.522809 2 S py
42 -0.464855 2 S pz 47 -0.299676 2 S py
45 0.292919 2 S pz 48 -0.167903 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732186D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.131154 2 S px 34 -0.993346 2 S px
40 -0.793118 2 S px 39 -0.690009 2 S pz
36 0.605928 2 S pz 43 0.534720 2 S px
42 0.483879 2 S pz 38 0.386599 2 S py
35 -0.339490 2 S py 45 -0.315029 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757494D+01
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.173990 1 C s 14 -1.155717 1 C s
33 -1.096983 2 S s 49 1.087953 2 S s
39 -1.008919 2 S pz 36 0.869317 2 S pz
45 -0.837518 2 S pz 37 -0.808169 2 S px
42 0.802754 2 S pz 34 0.696467 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355410D+01
MO Center= -4.0D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.201611 1 C s 1 2.025459 1 C s
99 -0.685679 4 H s 6 0.665753 1 C s
49 -0.531871 2 S s 14 0.453805 1 C s
72 -0.258162 3 Cl px 17 -0.252853 1 C pz
69 -0.249885 3 Cl px 107 0.231444 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579731D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003370 3 Cl py 70 2.974557 3 Cl py
76 -2.114651 3 Cl py 74 1.682726 3 Cl pz
71 1.666583 3 Cl pz 77 -1.184796 3 Cl pz
79 1.106333 3 Cl py 80 0.619856 3 Cl pz
82 -0.526031 3 Cl py 83 -0.294725 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594910D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.998888 3 Cl pz 71 2.974252 3 Cl pz
77 -2.136548 3 Cl pz 73 -1.680216 3 Cl py
70 -1.666413 3 Cl py 76 1.197064 3 Cl py
80 1.163166 3 Cl pz 49 0.771887 2 S s
79 -0.651698 3 Cl py 14 -0.600720 1 C s
Vector 105 Occ=0.000000D+00 E= 2.693470D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.523549 3 Cl px 72 3.519523 3 Cl px
75 -2.724106 3 Cl px 78 1.955594 3 Cl px
10 1.536532 1 C s 68 -1.332372 3 Cl s
14 -1.206911 1 C s 84 0.795897 3 Cl s
11 0.723503 1 C px 49 0.484349 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890749D+02
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880707 2 S s 28 -1.538673 2 S s
30 -1.365678 2 S s 31 0.912266 2 S s
32 -0.414643 2 S s 49 0.360063 2 S s
14 -0.321858 1 C s 10 0.213040 1 C s
17 0.211611 1 C pz 45 -0.119195 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.157416D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918763 3 Cl s 63 -1.542487 3 Cl s
65 -1.457633 3 Cl s 66 0.998672 3 Cl s
67 -0.475088 3 Cl s 84 -0.467116 3 Cl s
68 0.416440 3 Cl s 14 0.290934 1 C s
10 -0.191660 1 C s 15 0.189361 1 C px
center of mass
--------------
x = 0.01926743 y = -0.02997468 z = 0.05349944
moments of inertia (a.u.)
------------------
152.192309132728 105.012490408936 -187.429592799231
105.012490408936 526.902799796644 64.897822422263
-187.429592799231 64.897822422263 447.432116281072
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.062180 0.611627 0.611627 -1.285434
1 0 1 0 -0.228060 0.677561 0.677561 -1.583183
1 0 0 1 0.407047 -1.209324 -1.209324 2.825695
2 2 0 0 -24.045406 -113.949607 -113.949607 203.853808
2 1 1 0 0.197053 25.466015 25.466015 -50.734977
2 1 0 1 -0.351707 -45.452550 -45.452550 90.553392
2 0 2 0 -23.310699 -21.151577 -21.151577 18.992454
2 0 1 1 -0.294029 16.802120 16.802120 -33.898269
2 0 0 2 -22.950650 -41.726620 -41.726620 60.502589
Line search:
step= 1.00 grad=-4.3D-04 hess= 1.4D-04 energy= -897.140018 mode=downhill
new step= 1.53 predicted energy= -897.140057
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.40539788 -0.24520897 0.43765269
2 S 16.0000 -1.25063575 0.41680782 -0.74393070
3 Cl 17.0000 1.33233111 -0.31068259 0.55451635
4 H 1.0000 -0.85537948 -0.72895427 1.30105266
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.3842427060
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2251281550 -1.5361335018 2.7417193495
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 27.5
Time prior to 1st pass: 27.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1400273478 -1.02D+03 1.96D-04 1.83D-04 28.2
d= 0,ls=0.0,diis 2 -897.1400532226 -2.59D-05 8.16D-05 2.29D-05 28.8
d= 0,ls=0.0,diis 3 -897.1400476128 5.61D-06 4.97D-05 6.22D-05 29.4
d= 0,ls=0.0,diis 4 -897.1400564774 -8.86D-06 1.31D-05 1.64D-06 30.1
d= 0,ls=0.0,diis 5 -897.1400566760 -1.99D-07 3.14D-06 8.61D-08 30.7
Total DFT energy = -897.140056676033
One electron energy = -1478.309544889979
Coulomb energy = 519.494560733869
Exchange-Corr. energy = -59.709315225946
Nuclear repulsion energy = 121.384242706023
Numeric. integr. density = 40.000000086327
Total iterative time = 3.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015841D+02
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654075 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886422D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410891 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030568D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563011 1 C s 2 0.463623 1 C s
Vector 4 Occ=2.000000D+00 E=-9.498234D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610286 3 Cl s 65 0.497677 3 Cl s
64 -0.326963 3 Cl s 63 -0.121799 3 Cl s
67 0.060032 3 Cl s 84 0.031201 3 Cl s
68 -0.028768 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.951577D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592807 2 S s 30 0.517243 2 S s
29 -0.320128 2 S s 28 -0.119610 2 S s
32 0.055055 2 S s 49 -0.025996 2 S s
Vector 6 Occ=2.000000D+00 E=-7.262312D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229085 3 Cl px 72 0.332355 3 Cl px
71 0.090303 3 Cl pz 75 0.052863 3 Cl px
70 -0.050593 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.254167D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076448 3 Cl py 71 0.603112 3 Cl pz
73 0.290998 3 Cl py 74 0.163040 3 Cl pz
76 0.045624 3 Cl py 77 0.025562 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.252268D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072736 3 Cl pz 70 -0.601033 3 Cl py
74 0.289980 3 Cl pz 73 -0.162470 3 Cl py
69 -0.103552 3 Cl px 77 0.045272 3 Cl pz
72 -0.027992 3 Cl px 76 -0.025365 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.913757D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.505356 2 S pz 37 0.405193 2 S px
38 -0.283150 2 S py 36 0.270068 2 S pz
34 0.216530 2 S px 35 -0.151319 2 S py
42 0.044173 2 S pz 40 0.035355 2 S px
Vector 10 Occ=2.000000D+00 E=-5.913553D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617146 2 S py 39 0.345783 2 S pz
35 0.329582 2 S py 36 0.184662 2 S pz
41 0.052266 2 S py 42 0.029284 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.905261D+00
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.579694 2 S px 39 -0.353714 2 S pz
34 0.309954 2 S px 38 0.198179 2 S py
36 -0.189134 2 S pz 35 0.105968 2 S py
40 0.048442 2 S px 42 -0.029591 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.067788D-01
MO Center= 5.6D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.477787 3 Cl s 68 0.434626 3 Cl s
66 -0.316046 3 Cl s 6 0.286249 1 C s
65 -0.170302 3 Cl s 32 0.168253 2 S s
84 -0.124477 3 Cl s 2 -0.105498 1 C s
31 -0.096117 2 S s 33 0.091755 2 S s
Vector 13 Occ=2.000000D+00 E=-7.938253D-01
MO Center= -3.8D-01, 1.7D-02, -3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.462392 2 S s 67 -0.339189 3 Cl s
68 -0.314774 3 Cl s 33 0.259581 2 S s
31 -0.257187 2 S s 6 0.233142 1 C s
66 0.218566 3 Cl s 30 -0.153282 2 S s
10 0.129837 1 C s 65 0.118264 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.101548D-01
MO Center= -3.1D-01, -2.2D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371782 2 S s 6 -0.297035 1 C s
33 0.272643 2 S s 68 0.229425 3 Cl s
10 -0.218757 1 C s 67 0.207170 3 Cl s
31 -0.199411 2 S s 99 -0.185743 4 H s
78 0.153062 3 Cl px 9 -0.139087 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.872987D-01
MO Center= 2.3D-01, -2.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.319072 3 Cl px 7 -0.213308 1 C px
69 -0.202032 3 Cl px 68 0.162156 3 Cl s
99 0.161576 4 H s 75 0.146994 3 Cl px
9 0.139739 1 C pz 3 -0.137330 1 C px
43 -0.134614 2 S px 67 0.132950 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.374154D-01
MO Center= -6.9D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.328141 2 S s 32 0.284219 2 S s
45 -0.262522 2 S pz 78 -0.204356 3 Cl px
43 -0.170898 2 S px 9 0.156520 1 C pz
31 -0.155241 2 S s 7 0.153043 1 C px
42 -0.152524 2 S pz 44 0.147086 2 S py
Vector 17 Occ=2.000000D+00 E=-4.016778D-01
MO Center= 4.0D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.356820 3 Cl py 70 -0.220727 3 Cl py
80 0.199919 3 Cl pz 8 0.197243 1 C py
82 0.193147 3 Cl py 44 0.173583 2 S py
76 0.163526 3 Cl py 12 0.148050 1 C py
4 0.123592 1 C py 71 -0.123669 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.374561D-01
MO Center= 1.0D+00, -2.7D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.467575 3 Cl pz 83 0.306886 3 Cl pz
71 -0.289604 3 Cl pz 79 -0.261973 3 Cl py
77 0.220623 3 Cl pz 82 -0.171942 3 Cl py
70 0.162259 3 Cl py 76 -0.123610 3 Cl py
49 -0.107984 2 S s 9 -0.094292 1 C pz
Vector 19 Occ=2.000000D+00 E=-3.114826D-01
MO Center= -1.1D-01, 2.6D-02, -4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.341702 2 S py 79 -0.327251 3 Cl py
82 -0.229185 3 Cl py 70 0.200202 3 Cl py
45 0.191449 2 S pz 80 -0.183352 3 Cl pz
41 0.173044 2 S py 47 0.170338 2 S py
76 -0.152895 3 Cl py 8 0.134490 1 C py
Vector 20 Occ=2.000000D+00 E=-2.616085D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.456221 2 S px 46 0.286458 2 S px
45 -0.269849 2 S pz 40 0.229436 2 S px
48 -0.162859 2 S pz 78 0.158173 3 Cl px
37 -0.157338 2 S px 44 0.151191 2 S py
42 -0.134843 2 S pz 49 0.116851 2 S s
Vector 21 Occ=0.000000D+00 E=-1.109574D-01
MO Center= -6.4D-01, 6.4D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373722 1 C py 44 -0.355427 2 S py
47 -0.329361 2 S py 8 0.289384 1 C py
16 0.225682 1 C py 13 0.209389 1 C pz
45 -0.199139 2 S pz 4 0.189642 1 C py
48 -0.184534 2 S pz 9 0.162136 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.544392D-02
MO Center= 2.2D-03, -4.5D-01, 8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.796499 1 C s 84 -1.658404 3 Cl s
101 -1.341096 4 H s 49 -1.114199 2 S s
10 0.797107 1 C s 85 0.767530 3 Cl px
15 0.447876 1 C px 81 0.413586 3 Cl px
50 -0.377430 2 S px 6 0.328130 1 C s
Vector 23 Occ=0.000000D+00 E=-3.249501D-03
MO Center= 4.3D-02, -6.5D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.404062 3 Cl s 101 -2.400254 4 H s
15 -1.693156 1 C px 85 -1.065553 3 Cl px
14 -1.033305 1 C s 17 0.804504 1 C pz
50 0.486607 2 S px 16 -0.450749 1 C py
68 0.251434 3 Cl s 67 0.208275 3 Cl s
Vector 24 Occ=0.000000D+00 E= 3.079176D-02
MO Center= -1.6D+00, 8.8D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.215328 3 Cl s 52 -0.915103 2 S pz
49 0.863128 2 S s 15 -0.754126 1 C px
101 -0.585727 4 H s 85 -0.566202 3 Cl px
50 -0.554255 2 S px 17 0.517291 1 C pz
51 0.512713 2 S py 33 -0.428914 2 S s
Vector 25 Occ=0.000000D+00 E= 3.419082D-02
MO Center= 2.5D-01, 7.1D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.902777 2 S s 101 -2.898529 4 H s
17 2.549082 1 C pz 84 -1.530395 3 Cl s
50 1.519794 2 S px 16 -1.428197 1 C py
15 1.379858 1 C px 85 1.095770 3 Cl px
52 0.977378 2 S pz 14 -0.683293 1 C s
Vector 26 Occ=0.000000D+00 E= 4.871775D-02
MO Center= -6.3D-01, 1.3D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.027566 2 S py 47 -0.611566 2 S py
52 0.575721 2 S pz 48 -0.342648 2 S pz
86 0.322940 3 Cl py 82 -0.228717 3 Cl py
16 0.223491 1 C py 87 0.180938 3 Cl pz
83 -0.128145 3 Cl pz 17 0.125213 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.992515D-02
MO Center= -1.1D+00, -5.3D-02, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.913098 2 S s 14 -4.587703 1 C s
101 -2.456816 4 H s 52 2.419471 2 S pz
17 2.169910 1 C pz 51 -1.355580 2 S py
16 -1.215756 1 C py 87 -0.743491 3 Cl pz
50 0.639560 2 S px 46 0.538532 2 S px
Vector 28 Occ=0.000000D+00 E= 8.430987D-02
MO Center= -2.5D-01, -1.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.885449 1 C s 84 -3.999381 3 Cl s
15 3.025719 1 C px 101 -1.752471 4 H s
50 -1.239243 2 S px 49 1.024063 2 S s
52 0.959780 2 S pz 87 0.862516 3 Cl pz
85 0.547290 3 Cl px 51 -0.537728 2 S py
Vector 29 Occ=0.000000D+00 E= 8.452122D-02
MO Center= 2.9D-01, -3.3D-02, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323500 2 S py 86 -1.164160 3 Cl py
52 0.741518 2 S pz 87 -0.652268 3 Cl pz
47 -0.460436 2 S py 82 0.452485 3 Cl py
16 -0.357329 1 C py 48 -0.257970 2 S pz
83 0.253522 3 Cl pz 17 -0.200202 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.145494D-02
MO Center= 8.4D-01, -1.3D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.629405 3 Cl s 50 -1.339951 2 S px
49 -1.202150 2 S s 85 1.087212 3 Cl px
81 -1.018287 3 Cl px 10 -0.806248 1 C s
46 0.744812 2 S px 15 -0.657855 1 C px
100 0.649614 4 H s 17 -0.606899 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.052596D-01
MO Center= -1.7D-01, -2.1D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.558530 1 C py 86 -1.548847 3 Cl py
17 1.433479 1 C pz 51 -1.440115 2 S py
87 -0.867787 3 Cl pz 52 -0.806872 2 S pz
12 -0.383641 1 C py 82 0.328436 3 Cl py
13 -0.214946 1 C pz 83 0.184017 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.112220D-01
MO Center= 2.7D-01, -2.0D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.270984 2 S s 15 3.330839 1 C px
17 3.251045 1 C pz 84 -2.385885 3 Cl s
101 -2.007299 4 H s 16 -1.821489 1 C py
87 -1.795597 3 Cl pz 86 1.006037 3 Cl py
50 -0.944997 2 S px 33 0.777874 2 S s
Vector 33 Occ=0.000000D+00 E= 1.191652D-01
MO Center= -6.9D-01, -3.1D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -11.265510 2 S s 14 10.705848 1 C s
101 4.696999 4 H s 17 -4.476879 1 C pz
84 -3.767790 3 Cl s 16 2.508304 1 C py
50 -1.999432 2 S px 10 1.229556 1 C s
52 -1.200390 2 S pz 48 -1.161213 2 S pz
Vector 34 Occ=0.000000D+00 E= 1.292791D-01
MO Center= -1.1D+00, -5.9D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.847322 1 C s 101 -6.005221 4 H s
49 -5.138533 2 S s 15 -3.084946 1 C px
17 1.668689 1 C pz 52 -1.198459 2 S pz
48 -1.089973 2 S pz 16 -0.934931 1 C py
33 -0.906380 2 S s 100 -0.872799 4 H s
Vector 35 Occ=0.000000D+00 E= 1.452482D-01
MO Center= -8.7D-01, 3.1D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.728890 1 C s 49 -13.032513 2 S s
84 -9.464910 3 Cl s 52 -3.951823 2 S pz
50 -3.195715 2 S px 85 3.183549 3 Cl px
17 -2.903937 1 C pz 51 2.214124 2 S py
15 1.701088 1 C px 16 1.627022 1 C py
Vector 36 Occ=0.000000D+00 E= 1.715802D-01
MO Center= -1.8D-01, -2.2D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.441675 2 S s 84 -9.397414 3 Cl s
14 -8.952778 1 C s 17 8.806200 1 C pz
15 6.591863 1 C px 101 -5.399261 4 H s
52 5.260998 2 S pz 16 -4.933924 1 C py
50 3.210549 2 S px 85 3.090328 3 Cl px
Vector 37 Occ=0.000000D+00 E= 1.929227D-01
MO Center= -2.9D-01, -3.7D-01, 6.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -11.500745 3 Cl s 14 10.481771 1 C s
49 -7.160815 2 S s 17 -6.069109 1 C pz
15 5.804182 1 C px 101 5.611204 4 H s
100 3.760955 4 H s 16 3.400400 1 C py
85 3.258147 3 Cl px 50 -1.639584 2 S px
Vector 38 Occ=0.000000D+00 E= 3.098561D-01
MO Center= -1.1D+00, 4.3D-01, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221601 2 S py 51 -1.587069 2 S py
48 1.244722 2 S pz 52 -0.889205 2 S pz
44 -0.732516 2 S py 45 -0.410415 2 S pz
60 -0.161259 2 S d 0 12 -0.145484 1 C py
93 -0.135868 3 Cl d -2 86 0.125852 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.198923D-01
MO Center= -8.3D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.978248 2 S s 14 -3.968679 1 C s
17 3.829520 1 C pz 48 2.449288 2 S pz
16 -2.145599 1 C py 101 -1.764146 4 H s
47 -1.372290 2 S py 100 -1.345133 4 H s
15 1.202114 1 C px 46 0.929937 2 S px
Vector 40 Occ=0.000000D+00 E= 3.266745D-01
MO Center= -1.4D+00, 3.6D-01, -6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.471724 2 S s 46 2.695513 2 S px
15 1.966173 1 C px 84 -1.763028 3 Cl s
50 -1.711470 2 S px 17 1.253336 1 C pz
52 1.259151 2 S pz 101 -1.161181 4 H s
14 -1.071521 1 C s 43 -0.828826 2 S px
Vector 41 Occ=0.000000D+00 E= 3.535647D-01
MO Center= -5.6D-01, 1.0D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.638082 2 S py 58 -0.450734 2 S d -2
48 0.357511 2 S pz 51 -0.280514 2 S py
61 0.252538 2 S d 1 60 0.249422 2 S d 0
16 -0.248072 1 C py 93 0.246839 3 Cl d -2
23 -0.235698 1 C d -2 44 -0.226369 2 S py
Vector 42 Occ=0.000000D+00 E= 3.725939D-01
MO Center= 8.4D-02, 3.3D-03, -5.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.621885 2 S py 82 0.499536 3 Cl py
86 -0.489710 3 Cl py 51 -0.472535 2 S py
16 0.373513 1 C py 48 0.348420 2 S pz
44 -0.333969 2 S py 58 0.310083 2 S d -2
93 0.286806 3 Cl d -2 95 -0.283306 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.766648D-01
MO Center= 4.3D-01, -1.7D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.361898 1 C px 81 1.862234 3 Cl px
101 1.859125 4 H s 100 1.768994 4 H s
84 -1.491974 3 Cl s 17 -1.473783 1 C pz
46 -1.336020 2 S px 14 -1.211868 1 C s
85 -1.170755 3 Cl px 10 0.959597 1 C s
Vector 44 Occ=0.000000D+00 E= 3.852185D-01
MO Center= -4.7D-01, 1.2D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.340817 1 C s 101 -2.564235 4 H s
84 -2.420491 3 Cl s 17 2.324760 1 C pz
100 -1.660349 4 H s 49 1.445671 2 S s
11 -1.301438 1 C px 16 -1.302515 1 C py
85 1.297831 3 Cl px 81 -1.221283 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.056878D-01
MO Center= 3.0D-01, -2.6D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.585880 1 C pz 49 3.397035 2 S s
101 -3.025760 4 H s 100 -2.268333 4 H s
10 2.123696 1 C s 16 -2.009095 1 C py
84 1.469292 3 Cl s 87 -1.473692 3 Cl pz
48 -1.358981 2 S pz 33 -1.187167 2 S s
Vector 46 Occ=0.000000D+00 E= 4.256108D-01
MO Center= 7.5D-01, -1.8D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.201442 3 Cl py 86 -0.908241 3 Cl py
83 0.673148 3 Cl pz 87 -0.508872 3 Cl pz
79 -0.496243 3 Cl py 95 0.357988 3 Cl d 0
58 0.320652 2 S d -2 80 -0.278037 3 Cl pz
94 0.253096 3 Cl d -1 93 0.226034 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.300842D-01
MO Center= 7.7D-01, -1.4D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.551540 1 C s 100 -2.300496 4 H s
81 2.149665 3 Cl px 49 -1.652266 2 S s
84 -1.634591 3 Cl s 11 1.416374 1 C px
101 -1.391130 4 H s 10 1.118708 1 C s
13 1.002684 1 C pz 68 -0.949456 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.474604D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.127337 2 S s 100 -1.585769 4 H s
14 -1.547232 1 C s 17 1.249221 1 C pz
101 -1.045620 4 H s 13 1.029589 1 C pz
46 0.895972 2 S px 11 0.734842 1 C px
16 -0.699913 1 C py 81 0.674570 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.667342D-01
MO Center= 6.5D-01, -8.2D-02, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.358384 3 Cl py 86 -0.937436 3 Cl py
83 0.761077 3 Cl pz 47 -0.718943 2 S py
79 -0.615695 3 Cl py 87 -0.525228 3 Cl pz
51 0.432868 2 S py 48 -0.402810 2 S pz
95 -0.359716 3 Cl d 0 80 -0.344963 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.732154D-01
MO Center= 4.1D-01, -2.9D-01, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.084086 2 S s 14 9.309114 1 C s
17 -4.881542 1 C pz 101 3.896949 4 H s
84 -2.973902 3 Cl s 16 2.735031 1 C py
52 -2.048808 2 S pz 50 -1.796782 2 S px
83 1.644540 3 Cl pz 51 1.147902 2 S py
Vector 51 Occ=0.000000D+00 E= 4.826358D-01
MO Center= 1.3D-01, -1.4D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.796964 3 Cl py 12 0.476290 1 C py
83 0.446532 3 Cl pz 16 -0.443452 1 C py
79 -0.435411 3 Cl py 8 -0.429017 1 C py
51 0.375614 2 S py 86 -0.340226 3 Cl py
93 -0.332212 3 Cl d -2 60 0.328003 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.135928D-01
MO Center= -4.1D-01, -4.1D-01, 7.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.821943 3 Cl s 100 -3.815606 4 H s
11 -2.837193 1 C px 15 -1.889777 1 C px
81 -1.442173 3 Cl px 33 -1.308600 2 S s
10 1.270663 1 C s 13 1.028386 1 C pz
49 -1.029001 2 S s 68 0.870218 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.558409D-01
MO Center= -5.4D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.474275 1 C py 16 -1.261550 1 C py
13 0.826003 1 C pz 51 0.799982 2 S py
17 -0.706820 1 C pz 86 0.689740 3 Cl py
8 -0.683601 1 C py 82 -0.660454 3 Cl py
47 -0.582785 2 S py 52 0.448214 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.981269D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.251759 2 S s 14 -3.786413 1 C s
13 3.274458 1 C pz 100 -3.047054 4 H s
49 2.416479 2 S s 10 2.368299 1 C s
12 -1.834611 1 C py 17 1.426211 1 C pz
99 -1.411323 4 H s 32 -1.240609 2 S s
Vector 55 Occ=0.000000D+00 E= 6.432615D-01
MO Center= -3.4D-01, -5.6D-02, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.006047 1 C s 49 -2.325197 2 S s
11 2.005612 1 C px 10 -1.422350 1 C s
17 -1.051051 1 C pz 52 -0.914514 2 S pz
48 0.847761 2 S pz 83 -0.837846 3 Cl pz
84 -0.824054 3 Cl s 33 0.799960 2 S s
Vector 56 Occ=0.000000D+00 E= 6.814423D-01
MO Center= -3.8D-01, 3.6D-02, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.770766 2 S s 10 6.128030 1 C s
14 -5.891582 1 C s 33 -4.383981 2 S s
84 -3.024121 3 Cl s 15 2.619161 1 C px
52 2.418059 2 S pz 11 -1.598107 1 C px
99 -1.576431 4 H s 48 -1.487721 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.360075D-01
MO Center= 4.4D-01, -3.1D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.851675 1 C s 84 -5.143486 3 Cl s
10 -2.727234 1 C s 15 1.944001 1 C px
99 1.537667 4 H s 13 -1.492308 1 C pz
49 -1.411311 2 S s 85 1.336816 3 Cl px
6 0.969563 1 C s 68 0.950270 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.935134D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.590567 1 C py 13 0.891206 1 C pz
47 -0.707005 2 S py 106 -0.706705 4 H py
82 -0.687822 3 Cl py 51 0.504360 2 S py
16 -0.497642 1 C py 93 0.461991 3 Cl d -2
48 -0.396112 2 S pz 107 -0.395954 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.108292D-01
MO Center= -2.4D-01, -1.3D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.390571 2 S s 14 -3.736041 1 C s
10 3.233341 1 C s 33 -3.117407 2 S s
13 -3.087254 1 C pz 17 2.364180 1 C pz
101 -1.789070 4 H s 12 1.729750 1 C py
99 1.715397 4 H s 50 1.568081 2 S px
Vector 60 Occ=0.000000D+00 E= 8.885245D-01
MO Center= -9.4D-01, 1.9D-01, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.257240 2 S s 14 -4.132799 1 C s
17 2.474451 1 C pz 15 1.396730 1 C px
16 -1.386383 1 C py 32 -1.307560 2 S s
33 1.247198 2 S s 6 -1.100252 1 C s
11 -1.017087 1 C px 84 -0.901957 3 Cl s
Vector 61 Occ=0.000000D+00 E= 9.531792D-01
MO Center= 7.2D-02, -3.1D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.262786 3 Cl s 10 -1.920704 1 C s
15 -1.803648 1 C px 49 -1.525857 2 S s
99 1.516930 4 H s 11 -1.434704 1 C px
85 -1.399399 3 Cl px 67 1.327799 3 Cl s
13 -0.959465 1 C pz 14 -0.871046 1 C s
Vector 62 Occ=0.000000D+00 E= 1.003162D+00
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.190018 1 C d -2 26 -0.666740 1 C d 1
106 0.549360 4 H py 93 0.535553 3 Cl d -2
60 0.442772 2 S d 0 82 -0.413331 3 Cl py
59 0.313037 2 S d -1 107 0.307797 4 H pz
96 -0.300058 3 Cl d 1 47 0.271284 2 S py
Vector 63 Occ=0.000000D+00 E= 1.049400D+00
MO Center= -7.7D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.215215 2 S s 10 -4.478434 1 C s
11 2.931794 1 C px 13 2.407845 1 C pz
48 1.680862 2 S pz 12 -1.349066 1 C py
99 1.300925 4 H s 45 1.293485 2 S pz
105 -1.082987 4 H px 100 -1.069331 4 H s
Vector 64 Occ=0.000000D+00 E= 1.072390D+00
MO Center= -4.9D-01, -3.3D-01, 5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.174610 1 C d 0 106 -1.154832 4 H py
24 0.830447 1 C d -1 27 0.678161 1 C d 2
107 -0.647033 4 H pz 58 0.421399 2 S d -2
44 0.365777 2 S py 60 0.339838 2 S d 0
59 0.240257 2 S d -1 61 -0.236107 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192437D+00
MO Center= 1.0D+00, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.679750 3 Cl s 84 -3.926378 3 Cl s
11 -3.351016 1 C px 10 -2.769530 1 C s
49 2.537573 2 S s 67 -2.528728 3 Cl s
14 2.469849 1 C s 81 -2.429965 3 Cl px
85 1.948722 3 Cl px 15 1.763166 1 C px
Vector 66 Occ=0.000000D+00 E= 1.288285D+00
MO Center= -6.2D-01, -3.0D-01, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.260551 1 C s 68 -2.737850 3 Cl s
100 -2.399650 4 H s 49 2.162587 2 S s
17 1.809380 1 C pz 27 1.747105 1 C d 2
84 1.739032 3 Cl s 14 -1.720348 1 C s
101 -1.439017 4 H s 78 1.353697 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348803D+00
MO Center= -2.4D-01, -3.6D-01, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.065809 2 S s 10 4.596850 1 C s
14 -4.472962 1 C s 33 -3.810145 2 S s
13 -2.602710 1 C pz 45 -2.246817 2 S pz
26 -2.016275 1 C d 1 17 1.949345 1 C pz
43 -1.676832 2 S px 12 1.458245 1 C py
Vector 68 Occ=0.000000D+00 E= 1.431143D+00
MO Center= -8.2D-01, -5.2D-01, 9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.411009 1 C s 99 -4.626894 4 H s
100 -2.872889 4 H s 14 -2.682080 1 C s
107 2.157044 4 H pz 13 1.758598 1 C pz
105 -1.703871 4 H px 24 -1.538835 1 C d -1
49 1.502670 2 S s 11 -1.450348 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662922D+00
MO Center= -1.2D+00, 4.1D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825084 2 S py 41 -1.573989 2 S py
47 -1.186686 2 S py 45 1.022557 2 S pz
42 -0.881874 2 S pz 48 -0.664876 2 S pz
51 0.619404 2 S py 38 0.360336 2 S py
52 0.347041 2 S pz 39 0.201889 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.716533D+00
MO Center= -1.2D+00, 3.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.082961 2 S px 49 -1.632231 2 S s
40 -1.533260 2 S px 46 -1.179970 2 S px
14 0.981832 1 C s 101 0.878539 4 H s
45 -0.834156 2 S pz 42 0.824206 2 S pz
10 -0.798564 1 C s 17 -0.781862 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.903429D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.367732 2 S s 10 3.254368 1 C s
49 3.174040 2 S s 14 -3.042185 1 C s
45 -2.667896 2 S pz 43 -1.837252 2 S px
13 -1.755163 1 C pz 44 1.494767 2 S py
42 1.352758 2 S pz 11 -1.323692 1 C px
Vector 72 Occ=0.000000D+00 E= 2.117484D+00
MO Center= -1.1D+00, 3.8D-01, -6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.813769 2 S d -2 58 -0.534867 2 S d -2
56 -0.455940 2 S d 1 55 -0.395935 2 S d 0
79 0.397169 3 Cl py 76 -0.391459 3 Cl py
61 0.299676 2 S d 1 54 -0.279921 2 S d -1
82 -0.263450 3 Cl py 60 0.235983 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.127051D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.383858 1 C s 84 -1.074989 3 Cl s
57 -0.816076 2 S d 2 54 0.563978 2 S d -1
62 0.538301 2 S d 2 59 -0.390369 2 S d -1
56 -0.374791 2 S d 1 15 0.363730 1 C px
85 0.355140 3 Cl px 101 -0.315261 4 H s
Vector 74 Occ=0.000000D+00 E= 2.216631D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.721186 2 S d 0 60 -0.657589 2 S d 0
54 0.509872 2 S d -1 53 0.465535 2 S d -2
59 -0.464908 2 S d -1 58 -0.430108 2 S d -2
57 0.416378 2 S d 2 62 -0.379660 2 S d 2
12 0.369175 1 C py 56 -0.260835 2 S d 1
Vector 75 Occ=0.000000D+00 E= 2.221171D+00
MO Center= -1.5D-01, 9.7D-02, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.568283 2 S s 10 -1.083127 1 C s
80 1.039855 3 Cl pz 13 0.991052 1 C pz
77 -0.979810 3 Cl pz 61 -0.819833 2 S d 1
84 0.739081 3 Cl s 83 -0.727714 3 Cl pz
100 -0.722124 4 H s 45 0.685557 2 S pz
Vector 76 Occ=0.000000D+00 E= 2.235977D+00
MO Center= 1.2D+00, -2.7D-01, 4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.810074 3 Cl py 76 1.663221 3 Cl py
82 1.040721 3 Cl py 80 -1.014150 3 Cl pz
77 0.931871 3 Cl pz 70 -0.650805 3 Cl py
83 0.583096 3 Cl pz 86 -0.509092 3 Cl py
71 -0.364634 3 Cl pz 87 -0.285234 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.265602D+00
MO Center= -3.3D-01, 9.6D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.598384 2 S s 10 1.570039 1 C s
45 -0.949056 2 S pz 84 0.944391 3 Cl s
11 -0.909333 1 C px 78 0.853547 3 Cl px
100 -0.835440 4 H s 80 -0.819492 3 Cl pz
77 0.740966 3 Cl pz 75 -0.735672 3 Cl px
Vector 78 Occ=0.000000D+00 E= 2.335064D+00
MO Center= 8.5D-01, -1.2D-01, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.247834 1 C s 49 -2.823264 2 S s
10 -1.890511 1 C s 33 1.574207 2 S s
11 0.962676 1 C px 80 -0.948791 3 Cl pz
17 -0.903330 1 C pz 45 0.869347 2 S pz
84 -0.856499 3 Cl s 77 0.819822 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.335654D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808087 3 Cl d 0 89 0.571293 3 Cl d -1
95 -0.533930 3 Cl d 0 92 0.466550 3 Cl d 2
94 -0.377472 3 Cl d -1 97 -0.308265 3 Cl d 2
44 0.172686 2 S py 25 0.140251 1 C d 0
24 0.099154 1 C d -1 106 -0.097439 4 H py
Vector 80 Occ=0.000000D+00 E= 2.362673D+00
MO Center= 7.5D-01, -1.8D-01, 3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.480628 2 S s 78 1.004915 3 Cl px
10 -0.800426 1 C s 11 0.788594 1 C px
75 -0.792228 3 Cl px 45 0.723123 2 S pz
14 -0.659262 1 C s 89 -0.598398 3 Cl d -1
80 -0.562568 3 Cl pz 68 -0.544371 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.415775D+00
MO Center= 9.0D-01, -1.7D-01, 3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.848311 3 Cl s 14 -1.464445 1 C s
78 1.335144 3 Cl px 10 1.077795 1 C s
33 -1.038031 2 S s 75 -1.022159 3 Cl px
15 -0.980325 1 C px 81 -0.742685 3 Cl px
68 -0.684560 3 Cl s 80 0.610007 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.456446D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959058 3 Cl d -2 93 -0.828097 3 Cl d -2
91 -0.537341 3 Cl d 1 12 -0.463956 1 C py
96 0.463966 3 Cl d 1 23 -0.277796 1 C d -2
13 -0.259945 1 C pz 82 0.238206 3 Cl py
26 0.155643 1 C d 1 16 0.133546 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553330D+00
MO Center= 6.0D-01, -2.7D-01, 4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.060096 2 S s 10 -2.755106 1 C s
14 1.947551 1 C s 99 1.560943 4 H s
11 1.394869 1 C px 45 1.367656 2 S pz
13 1.295075 1 C pz 43 0.983734 2 S px
100 -0.782276 4 H s 44 -0.766269 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663988D+00
MO Center= -3.9D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.428017 1 C py 4 -1.139272 1 C py
12 -0.805557 1 C py 9 0.800089 1 C pz
5 -0.638311 1 C pz 16 0.508226 1 C py
13 -0.451337 1 C pz 51 -0.335310 2 S py
17 0.284750 1 C pz 47 0.275525 2 S py
Vector 85 Occ=0.000000D+00 E= 2.697927D+00
MO Center= 2.3D-01, -3.0D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.417011 4 H s 68 -1.838220 3 Cl s
13 -1.677534 1 C pz 33 -1.583206 2 S s
11 1.544034 1 C px 10 1.512228 1 C s
78 1.205575 3 Cl px 43 -0.971306 2 S px
12 0.939888 1 C py 98 -0.867018 4 H s
Vector 86 Occ=0.000000D+00 E= 2.757745D+00
MO Center= -1.0D-01, -4.6D-01, 8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.938448 1 C s 14 -4.422241 1 C s
99 -4.189605 4 H s 68 -2.253562 3 Cl s
49 1.937941 2 S s 78 1.672684 3 Cl px
13 1.250686 1 C pz 107 1.225923 4 H pz
98 1.199775 4 H s 101 1.019269 4 H s
Vector 87 Occ=0.000000D+00 E= 3.164741D+00
MO Center= -4.3D-01, -2.9D-01, 5.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685704 1 C d 0 25 -0.504806 1 C d 0
19 0.484784 1 C d -1 18 -0.420438 1 C d -2
22 0.395892 1 C d 2 103 0.387569 4 H py
24 -0.356887 1 C d -1 12 0.300865 1 C py
27 -0.291447 1 C d 2 23 0.253127 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.178843D+00
MO Center= -4.2D-01, -3.4D-01, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.705768 4 H s 10 -1.577219 1 C s
7 1.292101 1 C px 33 1.059812 2 S s
24 0.952644 1 C d -1 100 -0.828927 4 H s
84 0.817123 3 Cl s 17 0.809461 1 C pz
101 -0.813353 4 H s 25 -0.806064 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.257919D+00
MO Center= -2.5D-01, -2.9D-01, 5.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.705157 3 Cl s 78 -2.139305 3 Cl px
7 -1.970500 1 C px 10 -1.417682 1 C s
11 -1.285993 1 C px 3 1.137884 1 C px
27 -1.105021 1 C d 2 75 0.943938 3 Cl px
97 0.803976 3 Cl d 2 14 0.787148 1 C s
Vector 90 Occ=0.000000D+00 E= 3.286459D+00
MO Center= -4.1D-01, -2.6D-01, 4.6D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.903799 1 C d -2 23 -0.657890 1 C d -2
21 -0.506379 1 C d 1 20 0.394185 1 C d 0
26 0.368601 1 C d 1 25 -0.332254 1 C d 0
19 0.278686 1 C d -1 24 -0.234900 1 C d -1
22 0.227581 1 C d 2 82 0.194427 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.394917D+00
MO Center= -5.0D-01, -2.3D-01, 4.1D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.569284 4 H s 9 2.416573 1 C pz
10 1.663099 1 C s 8 -1.353957 1 C py
107 1.283701 4 H pz 5 -1.110372 1 C pz
100 -0.996958 4 H s 49 0.901570 2 S s
14 -0.888359 1 C s 106 -0.719232 4 H py
Vector 92 Occ=0.000000D+00 E= 3.442939D+00
MO Center= -3.4D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.540649 2 S s 26 1.530380 1 C d 1
10 -1.385937 1 C s 9 1.152293 1 C pz
45 1.006696 2 S pz 99 -0.913930 4 H s
23 0.857439 1 C d -2 21 -0.734722 1 C d 1
13 0.674464 1 C pz 8 -0.645607 1 C py
Vector 93 Occ=0.000000D+00 E= 3.515155D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.652960 1 C s 14 -1.523151 1 C s
49 1.261763 2 S s 33 -1.153296 2 S s
25 0.856594 1 C d 0 22 0.744820 1 C d 2
13 -0.675258 1 C pz 24 -0.677133 1 C d -1
99 -0.667051 4 H s 27 -0.654484 1 C d 2
Vector 94 Occ=0.000000D+00 E= 3.900738D+00
MO Center= -7.9D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.030041 4 H py 106 -0.843025 4 H py
104 0.577110 4 H pz 107 -0.472329 4 H pz
12 0.383623 1 C py 20 -0.325216 1 C d 0
25 0.298348 1 C d 0 19 -0.229925 1 C d -1
13 0.214936 1 C pz 24 0.210930 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.985546D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.112681 4 H px 105 -1.116011 4 H px
33 1.002636 2 S s 11 0.979533 1 C px
49 0.874761 2 S s 84 -0.654568 3 Cl s
13 0.644465 1 C pz 104 0.439416 4 H pz
15 0.412388 1 C px 107 -0.387094 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.703222D+00
MO Center= -7.2D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.709244 1 C s 100 -1.353851 4 H s
104 -1.025653 4 H pz 9 -0.647331 1 C pz
103 0.574652 4 H py 107 0.535573 4 H pz
84 0.525232 3 Cl s 102 0.515998 4 H px
19 0.506821 1 C d -1 21 -0.458688 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.915256D+00
MO Center= -1.2D+00, 3.9D-01, -6.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.031175 2 S s 30 -2.556119 2 S s
32 -1.938619 2 S s 49 1.789773 2 S s
14 -1.582625 1 C s 10 1.177608 1 C s
17 1.014492 1 C pz 45 -0.669383 2 S pz
16 -0.568399 1 C py 43 -0.485723 2 S px
Vector 98 Occ=0.000000D+00 E= 9.745920D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.201413 3 Cl s 65 -2.677445 3 Cl s
67 -2.095450 3 Cl s 84 -2.025109 3 Cl s
68 1.849083 3 Cl s 14 1.291184 1 C s
10 -0.885640 1 C s 15 0.807225 1 C px
85 0.789201 3 Cl px 49 0.551801 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728460D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200940 2 S py 35 -1.057240 2 S py
41 -0.829753 2 S py 39 0.672863 2 S pz
36 -0.592350 2 S pz 44 0.523287 2 S py
42 -0.464894 2 S pz 47 -0.299480 2 S py
45 0.293187 2 S pz 48 -0.167793 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732176D+01
MO Center= -1.3D+00, 4.2D-01, -7.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.133897 2 S px 34 -0.995743 2 S px
40 -0.795173 2 S px 39 -0.686607 2 S pz
36 0.602935 2 S pz 43 0.536938 2 S px
42 0.481482 2 S pz 38 0.384693 2 S py
35 -0.337813 2 S py 45 -0.312945 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757652D+01
MO Center= -1.2D+00, 4.1D-01, -7.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.176656 1 C s 14 -1.150362 1 C s
33 -1.105186 2 S s 49 1.080854 2 S s
39 -1.011475 2 S pz 36 0.871424 2 S pz
45 -0.839848 2 S pz 37 -0.804284 2 S px
42 0.804978 2 S pz 34 0.693037 2 S px
Vector 102 Occ=0.000000D+00 E= 2.354924D+01
MO Center= -4.0D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.201193 1 C s 1 2.025487 1 C s
99 -0.673464 4 H s 6 0.661211 1 C s
49 -0.537682 2 S s 14 0.463855 1 C s
72 -0.255741 3 Cl px 17 -0.254417 1 C pz
69 -0.247565 3 Cl px 107 0.228935 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579765D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003314 3 Cl py 70 2.974482 3 Cl py
76 -2.114486 3 Cl py 74 1.682695 3 Cl pz
71 1.666541 3 Cl pz 77 -1.184703 3 Cl pz
79 1.106013 3 Cl py 80 0.619676 3 Cl pz
82 -0.525995 3 Cl py 83 -0.294704 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.595039D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.998809 3 Cl pz 71 2.974179 3 Cl pz
77 -2.136502 3 Cl pz 73 -1.680172 3 Cl py
70 -1.666372 3 Cl py 76 1.197038 3 Cl py
80 1.163028 3 Cl pz 49 0.782181 2 S s
79 -0.651621 3 Cl py 14 -0.605634 1 C s
Vector 105 Occ=0.000000D+00 E= 2.693231D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.523138 3 Cl px 72 3.519247 3 Cl px
75 -2.722716 3 Cl px 78 1.950493 3 Cl px
10 1.530037 1 C s 68 -1.321589 3 Cl s
14 -1.205984 1 C s 84 0.790724 3 Cl s
11 0.719715 1 C px 49 0.490344 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890806D+02
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880780 2 S s 28 -1.538689 2 S s
30 -1.366067 2 S s 31 0.913043 2 S s
32 -0.416381 2 S s 49 0.374418 2 S s
14 -0.334909 1 C s 10 0.220899 1 C s
17 0.216806 1 C pz 16 -0.121472 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157415D+02
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918751 3 Cl s 63 -1.542485 3 Cl s
65 -1.457571 3 Cl s 66 0.998555 3 Cl s
67 -0.474931 3 Cl s 84 -0.465493 3 Cl s
68 0.416153 3 Cl s 14 0.287681 1 C s
10 -0.192959 1 C s 15 0.189061 1 C px
center of mass
--------------
x = 0.02074891 y = -0.02872263 z = 0.05126474
moments of inertia (a.u.)
------------------
151.987770995364 104.654759683212 -186.791104081032
104.654759683212 525.564518010539 64.810602833644
-186.791104081032 64.810602833644 446.200637224706
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.079040 0.573044 0.573044 -1.225128
1 0 1 0 -0.223491 0.656321 0.656321 -1.536134
1 0 0 1 0.398892 -1.171414 -1.171414 2.741719
2 2 0 0 -24.061675 -113.663329 -113.663329 203.264983
2 1 1 0 0.201599 25.379053 25.379053 -50.556507
2 1 0 1 -0.359821 -45.297337 -45.297337 90.234854
2 0 2 0 -23.301185 -21.136592 -21.136592 18.971999
2 0 1 1 -0.299869 16.780945 16.780945 -33.861760
2 0 0 2 -22.933984 -41.685706 -41.685706 60.437428
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.766091 -0.463378 0.827044 0.004652 0.002295 -0.004097
2 S -2.363359 0.787653 -1.405825 0.000845 -0.001557 0.002780
3 Cl 2.517741 -0.587105 1.047884 -0.003317 0.000083 -0.000147
4 H -1.616433 -1.377524 2.458633 -0.002180 -0.000821 0.001465
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.50 |
----------------------------------------
| WALL | 0.00 | 4.50 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -897.14005668 -3.3D-04 0.00332 0.00154 0.01255 0.02223 36.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.59651 -0.00315
2 Stretch 1 3 1.74288 -0.00332
3 Stretch 1 4 1.08718 0.00243
4 Bend 2 1 3 126.37492 0.00057
5 Bend 2 1 4 123.58305 -0.00098
6 Bend 3 1 4 110.04203 0.00042
7 Torsion 2 1 3 4 179.99992 -0.00000
8 Torsion 2 1 4 3 -179.99992 0.00000
9 Torsion 3 1 2 4 -179.99991 0.00000
10 Torsion 2 4 1 3 179.99992 -0.00000
11 Torsion 3 2 1 4 179.99991 -0.00000
12 Torsion 2 3 1 4 -179.99992 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 36.3
Time prior to 1st pass: 36.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1400935547 -1.02D+03 1.68D-04 1.44D-04 37.0
d= 0,ls=0.0,diis 2 -897.1401172192 -2.37D-05 6.94D-05 1.54D-05 37.6
d= 0,ls=0.0,diis 3 -897.1401145276 2.69D-06 3.38D-05 3.67D-05 38.3
d= 0,ls=0.0,diis 4 -897.1401191094 -4.58D-06 1.18D-05 1.39D-06 39.0
d= 0,ls=0.0,diis 5 -897.1401193078 -1.98D-07 3.51D-06 1.63D-07 39.7
Total DFT energy = -897.140119307781
One electron energy = -1477.984784734365
Coulomb energy = 519.332452994318
Exchange-Corr. energy = -59.706973607076
Nuclear repulsion energy = 121.219186039342
Numeric. integr. density = 39.999999979835
Total iterative time = 3.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015835D+02
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654075 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886491D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030626D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563014 1 C s 2 0.463622 1 C s
Vector 4 Occ=2.000000D+00 E=-9.497497D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610293 3 Cl s 65 0.497678 3 Cl s
64 -0.326964 3 Cl s 63 -0.121799 3 Cl s
67 0.060012 3 Cl s 84 0.030992 3 Cl s
68 -0.028735 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952179D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592810 2 S s 30 0.517247 2 S s
29 -0.320129 2 S s 28 -0.119611 2 S s
32 0.055037 2 S s 49 -0.025900 2 S s
Vector 6 Occ=2.000000D+00 E=-7.261576D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229270 3 Cl px 72 0.332405 3 Cl px
71 0.088414 3 Cl pz 75 0.052867 3 Cl px
70 -0.049535 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.253434D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076450 3 Cl py 71 0.603113 3 Cl pz
73 0.290998 3 Cl py 74 0.163040 3 Cl pz
76 0.045619 3 Cl py 77 0.025560 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.251546D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072896 3 Cl pz 70 -0.601122 3 Cl py
74 0.290023 3 Cl pz 73 -0.162494 3 Cl py
69 -0.101386 3 Cl px 77 0.045275 3 Cl pz
72 -0.027407 3 Cl px 76 -0.025367 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.914371D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.507639 2 S pz 37 0.401432 2 S px
38 -0.284427 2 S py 36 0.271289 2 S pz
34 0.214521 2 S px 35 -0.152002 2 S py
42 0.044361 2 S pz 40 0.035023 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914152D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617148 2 S py 39 0.345782 2 S pz
35 0.329585 2 S py 36 0.184663 2 S pz
41 0.052259 2 S py 42 0.029280 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.905874D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.582309 2 S px 39 -0.350431 2 S pz
34 0.311354 2 S px 38 0.196340 2 S py
36 -0.187379 2 S pz 35 0.104985 2 S py
40 0.048656 2 S px 42 -0.029309 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.052918D-01
MO Center= 5.5D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.476849 3 Cl s 68 0.433945 3 Cl s
66 -0.315427 3 Cl s 6 0.286538 1 C s
32 0.170312 2 S s 65 -0.169979 3 Cl s
84 -0.123311 3 Cl s 2 -0.105560 1 C s
31 -0.097223 2 S s 33 0.093332 2 S s
Vector 13 Occ=2.000000D+00 E=-7.934587D-01
MO Center= -3.7D-01, 1.7D-02, -3.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461932 2 S s 67 -0.341282 3 Cl s
68 -0.316720 3 Cl s 33 0.259504 2 S s
31 -0.256881 2 S s 6 0.232415 1 C s
66 0.219961 3 Cl s 30 -0.153092 2 S s
10 0.129950 1 C s 65 0.119028 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.110879D-01
MO Center= -3.3D-01, -2.2D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371427 2 S s 6 -0.297438 1 C s
33 0.272046 2 S s 68 0.227461 3 Cl s
10 -0.218533 1 C s 67 0.206193 3 Cl s
31 -0.199224 2 S s 99 -0.186721 4 H s
78 0.150207 3 Cl px 9 -0.139720 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.864376D-01
MO Center= 2.2D-01, -2.8D-01, 5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.317921 3 Cl px 7 -0.211669 1 C px
69 -0.201207 3 Cl px 68 0.161410 3 Cl s
99 0.161088 4 H s 75 0.146323 3 Cl px
9 0.140997 1 C pz 43 -0.137093 2 S px
3 -0.136160 1 C px 67 0.132456 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.373630D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326468 2 S s 32 0.282751 2 S s
45 -0.264292 2 S pz 78 -0.207720 3 Cl px
43 -0.167175 2 S px 7 0.155426 1 C px
9 0.155530 1 C pz 31 -0.154345 2 S s
42 -0.153447 2 S pz 44 0.148078 2 S py
Vector 17 Occ=2.000000D+00 E=-4.007583D-01
MO Center= 4.0D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.355630 3 Cl py 70 -0.219968 3 Cl py
80 0.199252 3 Cl pz 8 0.197391 1 C py
82 0.192908 3 Cl py 44 0.175188 2 S py
76 0.162958 3 Cl py 12 0.148693 1 C py
4 0.123744 1 C py 71 -0.123244 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.372488D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468185 3 Cl pz 83 0.307290 3 Cl pz
71 -0.290002 3 Cl pz 79 -0.262314 3 Cl py
77 0.220883 3 Cl pz 82 -0.172168 3 Cl py
70 0.162482 3 Cl py 76 -0.123756 3 Cl py
49 -0.107110 2 S s 45 0.094167 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.114882D-01
MO Center= -1.1D-01, 2.5D-02, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.341070 2 S py 79 -0.328538 3 Cl py
82 -0.229846 3 Cl py 70 0.201021 3 Cl py
45 0.191095 2 S pz 80 -0.184073 3 Cl pz
41 0.172667 2 S py 47 0.170147 2 S py
76 -0.153486 3 Cl py 8 0.133886 1 C py
Vector 20 Occ=2.000000D+00 E=-2.620675D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.458441 2 S px 46 0.287179 2 S px
45 -0.266690 2 S pz 40 0.230748 2 S px
48 -0.160743 2 S pz 78 0.159657 3 Cl px
37 -0.158201 2 S px 44 0.149421 2 S py
42 -0.132952 2 S pz 49 0.114046 2 S s
Vector 21 Occ=0.000000D+00 E=-1.115626D-01
MO Center= -6.4D-01, 6.4D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373259 1 C py 44 -0.355424 2 S py
47 -0.328767 2 S py 8 0.289496 1 C py
16 0.223928 1 C py 13 0.209129 1 C pz
45 -0.199137 2 S pz 4 0.189799 1 C py
48 -0.184201 2 S pz 9 0.162198 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.623796D-02
MO Center= 5.3D-02, -4.2D-01, 7.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.760366 1 C s 84 -1.694297 3 Cl s
101 -1.258790 4 H s 49 -1.099556 2 S s
10 0.795880 1 C s 85 0.781047 3 Cl px
15 0.494329 1 C px 81 0.418528 3 Cl px
50 -0.384305 2 S px 6 0.329692 1 C s
Vector 23 Occ=0.000000D+00 E=-3.360120D-03
MO Center= -2.5D-02, -6.8D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.459226 4 H s 84 2.294831 3 Cl s
15 -1.648728 1 C px 85 -1.022565 3 Cl px
14 -0.845797 1 C s 17 0.811856 1 C pz
50 0.471187 2 S px 16 -0.454868 1 C py
68 0.245567 3 Cl s 100 -0.218222 4 H s
Vector 24 Occ=0.000000D+00 E= 3.050755D-02
MO Center= -1.6D+00, 8.9D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.170200 3 Cl s 49 0.922990 2 S s
52 -0.906391 2 S pz 15 -0.732616 1 C px
101 -0.640940 4 H s 17 0.553382 1 C pz
85 -0.534700 3 Cl px 50 -0.530059 2 S px
51 0.507832 2 S py 33 -0.434463 2 S s
Vector 25 Occ=0.000000D+00 E= 3.429506D-02
MO Center= 2.5D-01, 6.2D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.866057 2 S s 101 -2.899302 4 H s
17 2.539599 1 C pz 84 -1.564379 3 Cl s
50 1.520391 2 S px 16 -1.422884 1 C py
15 1.397467 1 C px 85 1.118254 3 Cl px
52 0.994868 2 S pz 100 -0.638733 4 H s
Vector 26 Occ=0.000000D+00 E= 4.872676D-02
MO Center= -6.3D-01, 1.3D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.029873 2 S py 47 -0.611781 2 S py
52 0.577014 2 S pz 48 -0.342768 2 S pz
86 0.319288 3 Cl py 82 -0.227497 3 Cl py
16 0.224127 1 C py 87 0.178892 3 Cl pz
83 -0.127462 3 Cl pz 17 0.125569 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.967740D-02
MO Center= -1.1D+00, -5.5D-02, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.932978 2 S s 14 -4.585542 1 C s
101 -2.482981 4 H s 52 2.418221 2 S pz
17 2.191549 1 C pz 51 -1.354879 2 S py
16 -1.227880 1 C py 87 -0.737521 3 Cl pz
50 0.631823 2 S px 46 0.540322 2 S px
Vector 28 Occ=0.000000D+00 E= 8.435943D-02
MO Center= -2.6D-01, -1.1D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.859216 1 C s 84 -3.942875 3 Cl s
15 3.006200 1 C px 101 -1.723890 4 H s
50 -1.262165 2 S px 49 0.970832 2 S s
52 0.944696 2 S pz 87 0.864683 3 Cl pz
85 0.564589 3 Cl px 51 -0.529297 2 S py
Vector 29 Occ=0.000000D+00 E= 8.460336D-02
MO Center= 2.9D-01, -3.3D-02, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.324547 2 S py 86 -1.161208 3 Cl py
52 0.742118 2 S pz 87 -0.650601 3 Cl pz
47 -0.459131 2 S py 82 0.453276 3 Cl py
16 -0.365455 1 C py 48 -0.257242 2 S pz
83 0.253961 3 Cl pz 17 -0.204755 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.117190D-02
MO Center= 8.8D-01, -1.3D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.672068 3 Cl s 50 -1.315328 2 S px
49 -1.266410 2 S s 85 1.088033 3 Cl px
81 -1.012531 3 Cl px 10 -0.776325 1 C s
46 0.735871 2 S px 15 -0.718275 1 C px
100 0.641676 4 H s 17 -0.625585 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.051098D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.544931 1 C py 86 -1.543445 3 Cl py
17 1.425863 1 C pz 51 -1.431358 2 S py
87 -0.864761 3 Cl pz 52 -0.801965 2 S pz
12 -0.382517 1 C py 82 0.328737 3 Cl py
13 -0.214317 1 C pz 83 0.184185 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.109637D-01
MO Center= 1.3D-01, -2.2D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.997453 2 S s 17 3.500295 1 C pz
15 3.278177 1 C px 101 -2.253769 4 H s
84 -2.111695 3 Cl s 16 -1.961141 1 C py
87 -1.759623 3 Cl pz 14 -1.122017 1 C s
86 0.985883 3 Cl py 33 0.843035 2 S s
Vector 33 Occ=0.000000D+00 E= 1.185875D-01
MO Center= -5.5D-01, -2.3D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.900550 1 C s 49 -10.875666 2 S s
101 4.238696 4 H s 17 -4.086808 1 C pz
84 -3.881810 3 Cl s 16 2.289756 1 C py
50 -2.003613 2 S px 10 1.194949 1 C s
48 -1.200430 2 S pz 52 -1.131045 2 S pz
Vector 34 Occ=0.000000D+00 E= 1.291311D-01
MO Center= -1.1D+00, -6.4D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.108728 1 C s 101 -6.322601 4 H s
49 -4.257620 2 S s 15 -3.005669 1 C px
17 2.015459 1 C pz 16 -1.129220 1 C py
52 -1.063055 2 S pz 48 -1.034413 2 S pz
33 -0.841438 2 S s 100 -0.825030 4 H s
Vector 35 Occ=0.000000D+00 E= 1.452160D-01
MO Center= -8.7D-01, 3.0D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.938172 1 C s 49 -13.407285 2 S s
84 -9.432002 3 Cl s 52 -4.028488 2 S pz
50 -3.226259 2 S px 85 3.185316 3 Cl px
17 -3.101311 1 C pz 51 2.257078 2 S py
16 1.737606 1 C py 15 1.678729 1 C px
Vector 36 Occ=0.000000D+00 E= 1.716310D-01
MO Center= -1.5D-01, -2.7D-02, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.224344 2 S s 84 -9.589587 3 Cl s
14 -8.668251 1 C s 17 8.704978 1 C pz
15 6.669098 1 C px 101 -5.301376 4 H s
52 5.232819 2 S pz 16 -4.877212 1 C py
85 3.155361 3 Cl px 50 3.129601 2 S px
Vector 37 Occ=0.000000D+00 E= 1.930987D-01
MO Center= -3.1D-01, -3.7D-01, 6.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -11.004874 3 Cl s 14 10.199312 1 C s
49 -7.416619 2 S s 17 -6.205961 1 C pz
101 5.687058 4 H s 15 5.534312 1 C px
100 3.813666 4 H s 16 3.477076 1 C py
85 3.134045 3 Cl px 50 -1.622396 2 S px
Vector 38 Occ=0.000000D+00 E= 3.097745D-01
MO Center= -1.1D+00, 4.3D-01, -7.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221598 2 S py 51 -1.587698 2 S py
48 1.244719 2 S pz 52 -0.889557 2 S pz
44 -0.732648 2 S py 45 -0.410488 2 S pz
60 -0.161692 2 S d 0 12 -0.145301 1 C py
93 -0.135480 3 Cl d -2 86 0.124295 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.195719D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.974474 2 S s 14 -3.926761 1 C s
17 3.806381 1 C pz 48 2.456036 2 S pz
16 -2.132635 1 C py 101 -1.751906 4 H s
47 -1.376069 2 S py 100 -1.294688 4 H s
15 1.260903 1 C px 46 0.928055 2 S px
Vector 40 Occ=0.000000D+00 E= 3.265202D-01
MO Center= -1.4D+00, 3.6D-01, -6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.323702 2 S s 46 2.692331 2 S px
15 1.931637 1 C px 50 -1.735188 2 S px
84 -1.727719 3 Cl s 52 1.232492 2 S pz
17 1.176004 1 C pz 101 -1.103876 4 H s
14 -1.021631 1 C s 43 -0.830008 2 S px
Vector 41 Occ=0.000000D+00 E= 3.535637D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.638969 2 S py 58 -0.453739 2 S d -2
48 0.358006 2 S pz 51 -0.284706 2 S py
61 0.254222 2 S d 1 60 0.248127 2 S d 0
93 0.247965 3 Cl d -2 16 -0.243171 1 C py
23 -0.236284 1 C d -2 44 -0.226484 2 S py
Vector 42 Occ=0.000000D+00 E= 3.727980D-01
MO Center= 6.7D-02, 7.1D-03, -1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.625433 2 S py 82 0.491033 3 Cl py
86 -0.482411 3 Cl py 51 -0.475095 2 S py
16 0.372122 1 C py 48 0.350409 2 S pz
44 -0.334546 2 S py 58 0.311384 2 S d -2
93 0.284307 3 Cl d -2 95 -0.282278 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.769716D-01
MO Center= 4.4D-01, -1.7D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.314357 1 C px 101 1.988912 4 H s
81 1.888480 3 Cl px 100 1.869448 4 H s
17 -1.609040 1 C pz 84 -1.395244 3 Cl s
14 -1.353327 1 C s 46 -1.324828 2 S px
85 -1.204672 3 Cl px 10 0.918985 1 C s
Vector 44 Occ=0.000000D+00 E= 3.847334D-01
MO Center= -5.1D-01, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.337453 1 C s 101 -2.548215 4 H s
84 -2.518577 3 Cl s 17 2.321510 1 C pz
100 -1.642157 4 H s 49 1.497593 2 S s
16 -1.300694 1 C py 11 -1.287306 1 C px
85 1.285149 3 Cl px 81 -1.159935 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.053740D-01
MO Center= 3.2D-01, -2.7D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.624167 1 C pz 49 3.505324 2 S s
101 -3.063933 4 H s 100 -2.270909 4 H s
10 2.132695 1 C s 16 -2.030547 1 C py
87 -1.460874 3 Cl pz 84 1.396179 3 Cl s
48 -1.337592 2 S pz 33 -1.183392 2 S s
Vector 46 Occ=0.000000D+00 E= 4.259502D-01
MO Center= 7.5D-01, -1.8D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.202966 3 Cl py 86 -0.910351 3 Cl py
83 0.674001 3 Cl pz 87 -0.510054 3 Cl pz
79 -0.496077 3 Cl py 95 0.354264 3 Cl d 0
58 0.318450 2 S d -2 80 -0.277943 3 Cl pz
94 0.250462 3 Cl d -1 93 0.232224 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.304630D-01
MO Center= 7.5D-01, -1.4D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.482451 1 C s 100 -2.310086 4 H s
81 2.144428 3 Cl px 84 -1.613614 3 Cl s
49 -1.590074 2 S s 11 1.422770 1 C px
101 -1.397490 4 H s 10 1.091852 1 C s
13 1.034137 1 C pz 68 -0.938845 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476408D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.992611 2 S s 100 -1.543774 4 H s
14 -1.504676 1 C s 17 1.141710 1 C pz
13 1.033346 1 C pz 101 -0.939118 4 H s
46 0.882353 2 S px 11 0.703271 1 C px
16 -0.639677 1 C py 81 0.637428 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.668754D-01
MO Center= 6.5D-01, -8.1D-02, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.336711 3 Cl py 86 -0.925460 3 Cl py
83 0.748934 3 Cl pz 47 -0.712313 2 S py
79 -0.605012 3 Cl py 87 -0.518518 3 Cl pz
51 0.423742 2 S py 48 -0.399094 2 S pz
95 -0.367058 3 Cl d 0 80 -0.338977 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.732249D-01
MO Center= 4.2D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.083509 2 S s 14 9.204500 1 C s
17 -4.891192 1 C pz 101 3.930059 4 H s
84 -2.887772 3 Cl s 16 2.740437 1 C py
52 -2.057369 2 S pz 50 -1.783811 2 S px
83 1.644840 3 Cl pz 51 1.152698 2 S py
Vector 51 Occ=0.000000D+00 E= 4.817585D-01
MO Center= 1.6D-01, -1.4D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.834578 3 Cl py 12 0.471579 1 C py
83 0.467605 3 Cl pz 79 -0.452356 3 Cl py
16 -0.435363 1 C py 8 -0.424878 1 C py
51 0.382962 2 S py 86 -0.367207 3 Cl py
93 -0.330024 3 Cl d -2 60 0.322794 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.138488D-01
MO Center= -4.0D-01, -4.1D-01, 7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.770675 4 H s 84 3.692760 3 Cl s
11 -2.819741 1 C px 15 -1.773410 1 C px
81 -1.430959 3 Cl px 33 -1.312259 2 S s
10 1.286431 1 C s 13 0.995122 1 C pz
68 0.856850 3 Cl s 49 -0.828359 2 S s
Vector 53 Occ=0.000000D+00 E= 5.556268D-01
MO Center= -5.4D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.472589 1 C py 16 -1.257331 1 C py
13 0.825059 1 C pz 51 0.796398 2 S py
17 -0.704456 1 C pz 8 -0.684740 1 C py
86 0.685352 3 Cl py 82 -0.657006 3 Cl py
47 -0.579452 2 S py 52 0.446206 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.986767D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.254468 2 S s 14 -3.792758 1 C s
13 3.294763 1 C pz 100 -3.125581 4 H s
49 2.466782 2 S s 10 2.394091 1 C s
12 -1.845988 1 C py 17 1.497453 1 C pz
99 -1.414267 4 H s 32 -1.242539 2 S s
Vector 55 Occ=0.000000D+00 E= 6.420292D-01
MO Center= -3.5D-01, -5.3D-02, 9.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.058353 1 C s 49 -2.342673 2 S s
11 2.007920 1 C px 10 -1.520989 1 C s
17 -1.033983 1 C pz 52 -0.930538 2 S pz
48 0.858166 2 S pz 83 -0.833312 3 Cl pz
33 0.812095 2 S s 84 -0.805956 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.806089D-01
MO Center= -3.5D-01, 3.0D-02, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.707894 2 S s 10 6.074021 1 C s
14 -5.848393 1 C s 33 -4.319291 2 S s
84 -3.036789 3 Cl s 15 2.602678 1 C px
52 2.400412 2 S pz 99 -1.584216 4 H s
11 -1.541112 1 C px 48 -1.462677 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.343176D-01
MO Center= 4.4D-01, -3.1D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.836597 1 C s 84 -5.039864 3 Cl s
10 -2.779810 1 C s 15 1.904729 1 C px
99 1.543092 4 H s 49 -1.480587 2 S s
13 -1.471329 1 C pz 85 1.311216 3 Cl px
6 0.973899 1 C s 68 0.941536 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.934482D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.586309 1 C py 13 0.888815 1 C pz
47 -0.707361 2 S py 106 -0.708499 4 H py
82 -0.681407 3 Cl py 51 0.503879 2 S py
16 -0.495306 1 C py 93 0.459478 3 Cl d -2
48 -0.396312 2 S pz 107 -0.396959 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.106170D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.374087 2 S s 14 -3.672651 1 C s
10 3.210942 1 C s 33 -3.157487 2 S s
13 -3.115071 1 C pz 17 2.360630 1 C pz
101 -1.803289 4 H s 12 1.745332 1 C py
99 1.718654 4 H s 50 1.555169 2 S px
Vector 60 Occ=0.000000D+00 E= 8.865437D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.263640 2 S s 14 -4.135014 1 C s
17 2.492532 1 C pz 16 -1.396513 1 C py
15 1.378239 1 C px 32 -1.305628 2 S s
33 1.211115 2 S s 6 -1.097263 1 C s
11 -1.029087 1 C px 84 -0.872342 3 Cl s
Vector 61 Occ=0.000000D+00 E= 9.528628D-01
MO Center= 8.2D-02, -3.1D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.220136 3 Cl s 10 -1.959582 1 C s
15 -1.781772 1 C px 49 -1.580026 2 S s
99 1.515643 4 H s 11 -1.417269 1 C px
85 -1.394426 3 Cl px 67 1.338139 3 Cl s
13 -0.927652 1 C pz 14 -0.797461 1 C s
Vector 62 Occ=0.000000D+00 E= 9.992384D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.181397 1 C d -2 26 -0.661910 1 C d 1
106 0.543239 4 H py 93 0.533107 3 Cl d -2
60 0.439802 2 S d 0 82 -0.415679 3 Cl py
59 0.310937 2 S d -1 107 0.304367 4 H pz
96 -0.298688 3 Cl d 1 47 0.270914 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048867D+00
MO Center= -7.8D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.216009 2 S s 10 -4.455323 1 C s
11 2.921333 1 C px 13 2.414209 1 C pz
48 1.696093 2 S pz 12 -1.352631 1 C py
45 1.294070 2 S pz 99 1.267379 4 H s
105 -1.096322 4 H px 100 -1.053161 4 H s
Vector 64 Occ=0.000000D+00 E= 1.074284D+00
MO Center= -4.9D-01, -3.3D-01, 6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.179341 1 C d 0 106 -1.161908 4 H py
24 0.833790 1 C d -1 27 0.680893 1 C d 2
107 -0.650996 4 H pz 58 0.419513 2 S d -2
44 0.366558 2 S py 60 0.342527 2 S d 0
59 0.242160 2 S d -1 61 -0.235049 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192742D+00
MO Center= 1.0D+00, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.585477 3 Cl s 84 -3.896086 3 Cl s
11 -3.292841 1 C px 10 -2.711122 1 C s
49 2.593916 2 S s 67 -2.517746 3 Cl s
14 2.437243 1 C s 81 -2.396917 3 Cl px
85 1.937673 3 Cl px 15 1.748159 1 C px
Vector 66 Occ=0.000000D+00 E= 1.284550D+00
MO Center= -6.1D-01, -3.0D-01, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.151387 1 C s 68 -2.809219 3 Cl s
100 -2.394801 4 H s 49 2.133591 2 S s
17 1.810039 1 C pz 27 1.735055 1 C d 2
84 1.738644 3 Cl s 14 -1.669205 1 C s
101 -1.455408 4 H s 78 1.344803 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348636D+00
MO Center= -2.4D-01, -3.6D-01, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.037421 2 S s 10 4.583884 1 C s
14 -4.477028 1 C s 33 -3.819899 2 S s
13 -2.631354 1 C pz 45 -2.260511 2 S pz
26 -2.012744 1 C d 1 17 1.926551 1 C pz
43 -1.650251 2 S px 12 1.474294 1 C py
Vector 68 Occ=0.000000D+00 E= 1.433466D+00
MO Center= -8.2D-01, -5.2D-01, 9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.578070 1 C s 99 -4.664099 4 H s
100 -2.873454 4 H s 14 -2.779028 1 C s
107 2.167407 4 H pz 13 1.714892 1 C pz
105 -1.699607 4 H px 49 1.654788 2 S s
24 -1.572734 1 C d -1 11 -1.460012 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662567D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.824823 2 S py 41 -1.573922 2 S py
47 -1.187384 2 S py 45 1.022410 2 S pz
42 -0.881837 2 S pz 48 -0.665267 2 S pz
51 0.620372 2 S py 38 0.360308 2 S py
52 0.347583 2 S pz 39 0.201873 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.715758D+00
MO Center= -1.2D+00, 3.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.088259 2 S px 49 -1.618481 2 S s
40 -1.536518 2 S px 46 -1.179980 2 S px
14 0.992835 1 C s 101 0.864946 4 H s
10 -0.834212 1 C s 42 0.818620 2 S pz
45 -0.816182 2 S pz 17 -0.769018 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902975D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.343339 2 S s 10 3.205090 1 C s
49 3.143831 2 S s 14 -2.997671 1 C s
45 -2.661196 2 S pz 43 -1.820869 2 S px
13 -1.760759 1 C pz 44 1.491013 2 S py
42 1.354544 2 S pz 11 -1.296398 1 C px
Vector 72 Occ=0.000000D+00 E= 2.117163D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.816608 2 S d -2 58 -0.536899 2 S d -2
56 -0.457530 2 S d 1 55 -0.392677 2 S d 0
79 0.392907 3 Cl py 76 -0.387314 3 Cl py
61 0.300815 2 S d 1 54 -0.277617 2 S d -1
82 -0.260653 3 Cl py 60 0.233598 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.126595D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.371631 1 C s 84 -1.077947 3 Cl s
57 -0.819519 2 S d 2 54 0.560792 2 S d -1
62 0.540390 2 S d 2 59 -0.387278 2 S d -1
15 0.371358 1 C px 56 -0.371816 2 S d 1
85 0.355995 3 Cl px 101 -0.309054 4 H s
Vector 74 Occ=0.000000D+00 E= 2.216174D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.723643 2 S d 0 60 -0.659176 2 S d 0
54 0.511610 2 S d -1 59 -0.466031 2 S d -1
53 0.459704 2 S d -2 58 -0.424659 2 S d -2
57 0.417796 2 S d 2 62 -0.380576 2 S d 2
12 0.368678 1 C py 44 -0.257143 2 S py
Vector 75 Occ=0.000000D+00 E= 2.221778D+00
MO Center= -1.6D-01, 1.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.535298 2 S s 10 -1.039302 1 C s
80 1.027844 3 Cl pz 13 0.987170 1 C pz
77 -0.969092 3 Cl pz 61 -0.813353 2 S d 1
100 -0.751731 4 H s 84 0.733915 3 Cl s
83 -0.719481 3 Cl pz 56 0.686260 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236136D+00
MO Center= 1.2D+00, -2.7D-01, 4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.809062 3 Cl py 76 1.663326 3 Cl py
82 1.040280 3 Cl py 80 -1.013582 3 Cl pz
77 0.931930 3 Cl pz 70 -0.650984 3 Cl py
83 0.582849 3 Cl pz 86 -0.508841 3 Cl py
71 -0.364734 3 Cl pz 87 -0.285094 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264887D+00
MO Center= -3.1D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.603942 2 S s 10 1.557721 1 C s
45 -0.952066 2 S pz 11 -0.892985 1 C px
84 0.881854 3 Cl s 78 0.843354 3 Cl px
80 -0.844195 3 Cl pz 100 -0.832644 4 H s
77 0.764502 3 Cl pz 59 0.727921 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.335690D+00
MO Center= 8.6D-01, -1.3D-01, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.200237 1 C s 49 -2.808495 2 S s
10 -1.864898 1 C s 33 1.554534 2 S s
11 0.942422 1 C px 80 -0.939237 3 Cl pz
17 -0.910277 1 C pz 45 0.862876 2 S pz
84 -0.836916 3 Cl s 77 0.811763 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.336022D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808197 3 Cl d 0 89 0.571364 3 Cl d -1
95 -0.533568 3 Cl d 0 92 0.466615 3 Cl d 2
94 -0.377212 3 Cl d -1 97 -0.308057 3 Cl d 2
44 0.172020 2 S py 25 0.139253 1 C d 0
24 0.098447 1 C d -1 106 -0.097654 4 H py
Vector 80 Occ=0.000000D+00 E= 2.363044D+00
MO Center= 7.4D-01, -1.7D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.471116 2 S s 78 1.028333 3 Cl px
75 -0.811869 3 Cl px 11 0.794137 1 C px
10 -0.767228 1 C s 45 0.720231 2 S pz
14 -0.683916 1 C s 89 -0.589362 3 Cl d -1
80 -0.556308 3 Cl pz 68 -0.553459 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.416006D+00
MO Center= 9.0D-01, -1.7D-01, 3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.814141 3 Cl s 14 -1.449123 1 C s
78 1.332173 3 Cl px 10 1.114234 1 C s
33 -1.080217 2 S s 75 -1.019962 3 Cl px
15 -0.962140 1 C px 81 -0.736649 3 Cl px
68 -0.680941 3 Cl s 80 0.617158 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.456042D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959183 3 Cl d -2 93 -0.825509 3 Cl d -2
91 -0.537411 3 Cl d 1 12 -0.462602 1 C py
96 0.462516 3 Cl d 1 23 -0.275661 1 C d -2
13 -0.259187 1 C pz 82 0.237782 3 Cl py
26 0.154447 1 C d 1 16 0.133504 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553157D+00
MO Center= 6.0D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.051191 2 S s 10 -2.731818 1 C s
14 1.903228 1 C s 99 1.520829 4 H s
11 1.366782 1 C px 45 1.369005 2 S pz
13 1.301578 1 C pz 43 0.977745 2 S px
100 -0.777635 4 H s 44 -0.767025 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663480D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427463 1 C py 4 -1.139007 1 C py
9 0.799779 1 C pz 12 -0.803767 1 C py
5 -0.638162 1 C pz 16 0.506250 1 C py
13 -0.450334 1 C pz 51 -0.333968 2 S py
17 0.283642 1 C pz 47 0.274485 2 S py
Vector 85 Occ=0.000000D+00 E= 2.695290D+00
MO Center= 2.6D-01, -3.0D-01, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.303978 4 H s 68 -1.863365 3 Cl s
13 -1.651727 1 C pz 10 1.641282 1 C s
33 -1.605169 2 S s 11 1.543919 1 C px
78 1.222700 3 Cl px 43 -0.970750 2 S px
12 0.925430 1 C py 98 -0.837070 4 H s
Vector 86 Occ=0.000000D+00 E= 2.752227D+00
MO Center= -1.3D-01, -4.7D-01, 8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.861398 1 C s 14 -4.401890 1 C s
99 -4.262382 4 H s 68 -2.167831 3 Cl s
49 1.889694 2 S s 78 1.610388 3 Cl px
13 1.305703 1 C pz 107 1.243532 4 H pz
98 1.221767 4 H s 101 1.041848 4 H s
Vector 87 Occ=0.000000D+00 E= 3.163504D+00
MO Center= -4.3D-01, -2.9D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685407 1 C d 0 25 -0.506651 1 C d 0
19 0.484575 1 C d -1 18 -0.418570 1 C d -2
22 0.395720 1 C d 2 103 0.389680 4 H py
24 -0.358193 1 C d -1 12 0.303311 1 C py
27 -0.292513 1 C d 2 23 0.250653 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.179737D+00
MO Center= -4.1D-01, -3.4D-01, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.721771 4 H s 10 -1.534331 1 C s
7 1.353210 1 C px 33 1.060921 2 S s
24 0.966974 1 C d -1 25 -0.841565 1 C d 0
78 0.815639 3 Cl px 84 0.811984 3 Cl s
100 -0.811238 4 H s 101 -0.809984 4 H s
Vector 89 Occ=0.000000D+00 E= 3.254630D+00
MO Center= -2.6D-01, -2.9D-01, 5.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.659609 3 Cl s 78 -2.098357 3 Cl px
7 -1.903086 1 C px 10 -1.449194 1 C s
11 -1.264623 1 C px 3 1.111001 1 C px
27 -1.094267 1 C d 2 75 0.934945 3 Cl px
97 0.793235 3 Cl d 2 14 0.761516 1 C s
Vector 90 Occ=0.000000D+00 E= 3.286017D+00
MO Center= -4.1D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.904703 1 C d -2 23 -0.654953 1 C d -2
21 -0.506886 1 C d 1 20 0.392128 1 C d 0
26 0.366956 1 C d 1 25 -0.331448 1 C d 0
19 0.277231 1 C d -1 24 -0.234331 1 C d -1
22 0.226393 1 C d 2 82 0.193348 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.395709D+00
MO Center= -5.0D-01, -2.3D-01, 4.1D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.558883 4 H s 9 2.409424 1 C pz
10 1.706819 1 C s 8 -1.349951 1 C py
107 1.288946 4 H pz 5 -1.104715 1 C pz
100 -1.004259 4 H s 49 0.940300 2 S s
14 -0.901695 1 C s 106 -0.722170 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443156D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.525152 1 C d 1 33 1.506263 2 S s
10 -1.299796 1 C s 9 1.187241 1 C pz
45 0.998381 2 S pz 99 -0.964150 4 H s
23 0.854510 1 C d -2 21 -0.726433 1 C d 1
8 -0.665187 1 C py 13 0.668195 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.513302D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.697875 1 C s 14 -1.547295 1 C s
49 1.260206 2 S s 33 -1.194442 2 S s
25 0.848386 1 C d 0 22 0.737809 1 C d 2
13 -0.690079 1 C pz 24 -0.680549 1 C d -1
99 -0.660485 4 H s 20 -0.637316 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.902208D+00
MO Center= -7.9D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.029374 4 H py 106 -0.844132 4 H py
104 0.576737 4 H pz 107 -0.472949 4 H pz
12 0.383603 1 C py 20 -0.328823 1 C d 0
25 0.301635 1 C d 0 19 -0.232475 1 C d -1
13 0.214925 1 C pz 24 0.213253 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.986909D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.115836 4 H px 105 -1.121132 4 H px
33 1.010517 2 S s 11 0.965665 1 C px
49 0.869600 2 S s 13 0.649034 1 C pz
84 -0.626008 3 Cl s 104 0.431364 4 H pz
15 0.395969 1 C px 107 -0.374645 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.706886D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.707706 1 C s 100 -1.354041 4 H s
104 -1.030653 4 H pz 9 -0.650633 1 C pz
103 0.577454 4 H py 107 0.536256 4 H pz
19 0.512085 1 C d -1 102 0.507129 4 H px
84 0.498649 3 Cl s 21 -0.454924 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.913517D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030555 2 S s 30 -2.555937 2 S s
32 -1.937066 2 S s 49 1.784584 2 S s
14 -1.566807 1 C s 10 1.171350 1 C s
17 1.018310 1 C pz 45 -0.666371 2 S pz
16 -0.570538 1 C py 43 -0.480197 2 S px
Vector 98 Occ=0.000000D+00 E= 9.744757D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200669 3 Cl s 65 -2.677209 3 Cl s
67 -2.094214 3 Cl s 84 -2.014513 3 Cl s
68 1.848091 3 Cl s 14 1.284621 1 C s
10 -0.897741 1 C s 15 0.803324 1 C px
85 0.787963 3 Cl px 49 0.551679 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728397D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057238 2 S py
41 -0.829738 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523168 2 S py
42 -0.464886 2 S pz 47 -0.299627 2 S py
45 0.293121 2 S pz 48 -0.167875 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732090D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.137286 2 S px 34 -0.998735 2 S px
40 -0.797459 2 S px 39 -0.682283 2 S pz
36 0.599149 2 S pz 43 0.538327 2 S px
42 0.478337 2 S pz 38 0.382270 2 S py
35 -0.335692 2 S py 45 -0.309876 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757524D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.168158 1 C s 14 -1.137638 1 C s
33 -1.102055 2 S s 49 1.072312 2 S s
39 -1.014466 2 S pz 36 0.874039 2 S pz
45 -0.841175 2 S pz 42 0.807149 2 S pz
37 -0.799202 2 S px 34 0.688684 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355181D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.201765 1 C s 1 2.025739 1 C s
99 -0.683204 4 H s 6 0.664381 1 C s
49 -0.533388 2 S s 14 0.457665 1 C s
17 -0.254925 1 C pz 72 -0.252263 3 Cl px
69 -0.244282 3 Cl px 107 0.232146 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579713D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003210 3 Cl py 70 2.974342 3 Cl py
76 -2.114182 3 Cl py 74 1.682637 3 Cl pz
71 1.666463 3 Cl pz 77 -1.184533 3 Cl pz
79 1.105430 3 Cl py 80 0.619350 3 Cl pz
82 -0.525971 3 Cl py 83 -0.294691 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.595035D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999070 3 Cl pz 71 2.974414 3 Cl pz
77 -2.136504 3 Cl pz 73 -1.680318 3 Cl py
70 -1.666504 3 Cl py 76 1.197040 3 Cl py
80 1.162528 3 Cl pz 49 0.781169 2 S s
79 -0.651341 3 Cl py 14 -0.594937 1 C s
Vector 105 Occ=0.000000D+00 E= 2.692448D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.522656 3 Cl px 72 3.519076 3 Cl px
75 -2.720085 3 Cl px 78 1.940690 3 Cl px
10 1.509126 1 C s 68 -1.300636 3 Cl s
14 -1.184875 1 C s 84 0.778493 3 Cl s
11 0.711281 1 C px 49 0.484734 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890787D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880765 2 S s 28 -1.538685 2 S s
30 -1.365986 2 S s 31 0.912885 2 S s
32 -0.416099 2 S s 49 0.373215 2 S s
14 -0.332038 1 C s 10 0.220287 1 C s
17 0.217467 1 C pz 16 -0.121842 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157401D+02
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918727 3 Cl s 63 -1.542480 3 Cl s
65 -1.457448 3 Cl s 66 0.998324 3 Cl s
67 -0.474596 3 Cl s 84 -0.462755 3 Cl s
68 0.415629 3 Cl s 14 0.285567 1 C s
10 -0.195076 1 C s 15 0.188071 1 C px
center of mass
--------------
x = 0.02093864 y = -0.02731992 z = 0.04876113
moments of inertia (a.u.)
------------------
152.867044973693 104.836533134396 -187.115536596438
104.836533134396 526.363489925165 65.185542014948
-187.115536596438 65.185542014948 446.540473897490
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.091210 0.562140 0.562140 -1.215490
1 0 1 0 -0.221739 0.629858 0.629858 -1.481455
1 0 0 1 0.395764 -1.124182 -1.124182 2.644128
2 2 0 0 -24.091232 -113.704159 -113.704159 203.317086
2 1 1 0 0.207682 25.427965 25.427965 -50.648249
2 1 0 1 -0.370677 -45.384637 -45.384637 90.398597
2 0 2 0 -23.301059 -21.189391 -21.189391 19.077723
2 0 1 1 -0.317100 16.866680 16.866680 -34.050461
2 0 0 2 -22.912757 -41.843492 -41.843492 60.774227
Line search:
step= 1.00 grad=-9.0D-05 hess= 2.7D-05 energy= -897.140119 mode=downhill
new step= 1.66 predicted energy= -897.140131
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.41356421 -0.24655376 0.44005311
2 S 16.0000 -1.24884377 0.42015180 -0.74989918
3 Cl 17.0000 1.33373874 -0.31039995 0.55401182
4 H 1.0000 -0.85041276 -0.73123610 1.30512524
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.1108302149
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2089327852 -1.4455059963 2.5799636354
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 39.9
Time prior to 1st pass: 39.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1401200928 -1.02D+03 1.10D-04 6.27D-05 40.6
d= 0,ls=0.0,diis 2 -897.1401304909 -1.04D-05 4.42D-05 6.09D-06 41.2
d= 0,ls=0.0,diis 3 -897.1401293820 1.11D-06 2.16D-05 1.49D-05 41.8
d= 0,ls=0.0,diis 4 -897.1401312433 -1.86D-06 7.55D-06 5.63D-07 42.5
d= 0,ls=0.0,diis 5 -897.1401313225 -7.92D-08 2.30D-06 7.30D-08 43.2
Total DFT energy = -897.140131322480
One electron energy = -1477.771622201040
Coulomb energy = 519.226105169961
Exchange-Corr. energy = -59.705444506319
Nuclear repulsion energy = 121.110830214918
Numeric. integr. density = 39.999999913002
Total iterative time = 3.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015830D+02
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886539D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030666D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463621 1 C s
Vector 4 Occ=2.000000D+00 E=-9.497011D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610298 3 Cl s 65 0.497679 3 Cl s
64 -0.326964 3 Cl s 63 -0.121799 3 Cl s
67 0.060000 3 Cl s 84 0.030853 3 Cl s
68 -0.028712 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952593D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592812 2 S s 30 0.517250 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.055026 2 S s 49 -0.025843 2 S s
Vector 6 Occ=2.000000D+00 E=-7.261090D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229392 3 Cl px 72 0.332438 3 Cl px
71 0.087146 3 Cl pz 75 0.052869 3 Cl px
70 -0.048824 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.252952D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076452 3 Cl py 71 0.603114 3 Cl pz
73 0.290999 3 Cl py 74 0.163041 3 Cl pz
76 0.045617 3 Cl py 77 0.025558 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.251070D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.073001 3 Cl pz 70 -0.601181 3 Cl py
74 0.290052 3 Cl pz 73 -0.162510 3 Cl py
69 -0.099931 3 Cl px 77 0.045277 3 Cl pz
72 -0.027013 3 Cl px 76 -0.025368 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.914793D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.509142 2 S pz 37 0.398928 2 S px
38 -0.285268 2 S py 36 0.272092 2 S pz
34 0.213183 2 S px 35 -0.152451 2 S py
42 0.044484 2 S pz 40 0.034802 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914565D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617149 2 S py 39 0.345781 2 S pz
35 0.329587 2 S py 36 0.184664 2 S pz
41 0.052255 2 S py 42 0.029278 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.906296D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.584031 2 S px 39 -0.348245 2 S pz
34 0.312276 2 S px 38 0.195116 2 S py
36 -0.186211 2 S pz 35 0.104331 2 S py
40 0.048798 2 S px 42 -0.029121 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.043216D-01
MO Center= 5.5D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.476196 3 Cl s 68 0.433454 3 Cl s
66 -0.314996 3 Cl s 6 0.286750 1 C s
32 0.171700 2 S s 65 -0.169753 3 Cl s
84 -0.122519 3 Cl s 2 -0.105609 1 C s
31 -0.097969 2 S s 33 0.094382 2 S s
Vector 13 Occ=2.000000D+00 E=-7.932269D-01
MO Center= -3.7D-01, 1.7D-02, -3.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461612 2 S s 67 -0.342693 3 Cl s
68 -0.318030 3 Cl s 33 0.259437 2 S s
31 -0.256669 2 S s 6 0.231911 1 C s
66 0.220901 3 Cl s 30 -0.152962 2 S s
10 0.130028 1 C s 65 0.119542 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.117213D-01
MO Center= -3.3D-01, -2.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371178 2 S s 6 -0.297701 1 C s
33 0.271632 2 S s 68 0.226192 3 Cl s
10 -0.218373 1 C s 67 0.205569 3 Cl s
31 -0.199092 2 S s 99 -0.187347 4 H s
78 0.148339 3 Cl px 9 -0.140137 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.858789D-01
MO Center= 2.1D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.317040 3 Cl px 7 -0.210512 1 C px
69 -0.200586 3 Cl px 68 0.160864 3 Cl s
99 0.160764 4 H s 75 0.145824 3 Cl px
9 0.141887 1 C pz 43 -0.138758 2 S px
3 -0.135340 1 C px 67 0.132094 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.373330D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325276 2 S s 32 0.281716 2 S s
45 -0.265416 2 S pz 78 -0.210034 3 Cl px
43 -0.164624 2 S px 7 0.157066 1 C px
9 0.154814 1 C pz 31 -0.153717 2 S s
42 -0.154028 2 S pz 44 0.148707 2 S py
Vector 17 Occ=2.000000D+00 E=-4.001602D-01
MO Center= 3.9D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.354806 3 Cl py 70 -0.219445 3 Cl py
80 0.198790 3 Cl pz 8 0.197504 1 C py
82 0.192723 3 Cl py 44 0.176279 2 S py
76 0.162567 3 Cl py 12 0.149127 1 C py
4 0.123856 1 C py 71 -0.122950 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.371085D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468567 3 Cl pz 83 0.307547 3 Cl pz
71 -0.290253 3 Cl pz 79 -0.262529 3 Cl py
77 0.221045 3 Cl pz 82 -0.172312 3 Cl py
70 0.162623 3 Cl py 76 -0.123847 3 Cl py
49 -0.106537 2 S s 45 0.094357 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.114958D-01
MO Center= -1.0D-01, 2.5D-02, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.340634 2 S py 79 -0.329419 3 Cl py
82 -0.230301 3 Cl py 70 0.201582 3 Cl py
45 0.190851 2 S pz 80 -0.184566 3 Cl pz
41 0.172411 2 S py 47 0.170014 2 S py
76 -0.153890 3 Cl py 8 0.133466 1 C py
Vector 20 Occ=2.000000D+00 E=-2.623714D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.459882 2 S px 46 0.287643 2 S px
45 -0.264593 2 S pz 40 0.231599 2 S px
78 0.160650 3 Cl px 37 -0.158759 2 S px
48 -0.159345 2 S pz 44 0.148247 2 S py
42 -0.131698 2 S pz 81 0.114733 3 Cl px
Vector 21 Occ=0.000000D+00 E=-1.119718D-01
MO Center= -6.4D-01, 6.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372950 1 C py 44 -0.355423 2 S py
47 -0.328368 2 S py 8 0.289573 1 C py
16 0.222758 1 C py 13 0.208956 1 C pz
45 -0.199136 2 S pz 4 0.189905 1 C py
48 -0.183978 2 S pz 9 0.162242 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.678349D-02
MO Center= 8.4D-02, -4.1D-01, 7.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.731244 1 C s 84 -1.712001 3 Cl s
101 -1.207254 4 H s 49 -1.089207 2 S s
10 0.794573 1 C s 85 0.787490 3 Cl px
15 0.521305 1 C px 81 0.421420 3 Cl px
50 -0.387745 2 S px 6 0.330437 1 C s
Vector 23 Occ=0.000000D+00 E=-3.425073D-03
MO Center= -6.6D-02, -6.9D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.494532 4 H s 84 -2.225732 3 Cl s
15 1.619527 1 C px 85 0.995521 3 Cl px
17 -0.816194 1 C pz 14 0.729797 1 C s
50 -0.461568 2 S px 16 0.457299 1 C py
68 -0.241949 3 Cl s 100 0.224547 4 H s
Vector 24 Occ=0.000000D+00 E= 3.031445D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.142757 3 Cl s 49 0.948963 2 S s
52 -0.902332 2 S pz 15 -0.720639 1 C px
101 -0.670602 4 H s 17 0.571118 1 C pz
50 -0.517739 2 S px 85 -0.515881 3 Cl px
51 0.505558 2 S py 33 -0.437856 2 S s
Vector 25 Occ=0.000000D+00 E= 3.436484D-02
MO Center= 2.5D-01, 5.8D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.845009 2 S s 101 -2.900764 4 H s
17 2.534618 1 C pz 84 -1.583307 3 Cl s
50 1.519570 2 S px 16 -1.420093 1 C py
15 1.407468 1 C px 85 1.131233 3 Cl px
52 1.004621 2 S pz 100 -0.637922 4 H s
Vector 26 Occ=0.000000D+00 E= 4.873076D-02
MO Center= -6.4D-01, 1.4D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.031354 2 S py 47 -0.611907 2 S py
52 0.577844 2 S pz 48 -0.342839 2 S pz
86 0.316844 3 Cl py 82 -0.226685 3 Cl py
16 0.224598 1 C py 87 0.177522 3 Cl pz
83 -0.127007 3 Cl pz 17 0.125834 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.951135D-02
MO Center= -1.1D+00, -5.7D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.946266 2 S s 14 -4.584531 1 C s
101 -2.500588 4 H s 52 2.417189 2 S pz
17 2.206101 1 C pz 51 -1.354301 2 S py
16 -1.236033 1 C py 87 -0.733532 3 Cl pz
50 0.626737 2 S px 46 0.541565 2 S px
Vector 28 Occ=0.000000D+00 E= 8.438922D-02
MO Center= -2.6D-01, -1.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.841457 1 C s 84 -3.904297 3 Cl s
15 2.992298 1 C px 101 -1.704740 4 H s
50 -1.277888 2 S px 49 0.934680 2 S s
52 0.934746 2 S pz 87 0.865984 3 Cl pz
85 0.576828 3 Cl px 51 -0.523715 2 S py
Vector 29 Occ=0.000000D+00 E= 8.465689D-02
MO Center= 2.9D-01, -3.3D-02, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.325284 2 S py 86 -1.159198 3 Cl py
52 0.742527 2 S pz 87 -0.649480 3 Cl pz
47 -0.458260 2 S py 82 0.453783 3 Cl py
16 -0.370907 1 C py 48 -0.256753 2 S pz
83 0.254247 3 Cl pz 17 -0.207810 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.098814D-02
MO Center= 9.0D-01, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.702105 3 Cl s 49 -1.309982 2 S s
50 -1.297813 2 S px 85 1.087956 3 Cl px
81 -1.008664 3 Cl px 15 -0.759939 1 C px
10 -0.756142 1 C s 46 0.729510 2 S px
17 -0.638185 1 C pz 100 0.636406 4 H s
Vector 31 Occ=0.000000D+00 E= 1.050096D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.535949 1 C py 86 -1.539970 3 Cl py
17 1.420832 1 C pz 51 -1.425542 2 S py
87 -0.862814 3 Cl pz 52 -0.798705 2 S pz
12 -0.381752 1 C py 82 0.328975 3 Cl py
13 -0.213888 1 C pz 83 0.184319 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.107404D-01
MO Center= 2.8D-02, -2.3D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.491118 2 S s 17 3.660530 1 C pz
15 3.230131 1 C px 101 -2.411138 4 H s
16 -2.050917 1 C py 84 -1.910380 3 Cl s
87 -1.726381 3 Cl pz 14 -1.679292 1 C s
86 0.967257 3 Cl py 33 0.888144 2 S s
Vector 33 Occ=0.000000D+00 E= 1.182265D-01
MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.944958 1 C s 49 -10.535729 2 S s
84 -3.954618 3 Cl s 101 3.927027 4 H s
17 -3.801819 1 C pz 16 2.130083 1 C py
50 -2.004705 2 S px 48 -1.215947 2 S pz
10 1.164454 1 C s 15 1.123148 1 C px
Vector 34 Occ=0.000000D+00 E= 1.290515D-01
MO Center= -1.2D+00, -6.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.656178 1 C s 101 -6.509245 4 H s
49 -3.723031 2 S s 15 -2.954840 1 C px
17 2.222390 1 C pz 16 -1.245159 1 C py
48 -0.999509 2 S pz 52 -0.980180 2 S pz
33 -0.800912 2 S s 100 -0.797012 4 H s
Vector 35 Occ=0.000000D+00 E= 1.451856D-01
MO Center= -8.7D-01, 3.0D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.063282 1 C s 49 -13.642916 2 S s
84 -9.405623 3 Cl s 52 -4.077191 2 S pz
50 -3.243720 2 S px 17 -3.227170 1 C pz
85 3.185163 3 Cl px 51 2.284365 2 S py
16 1.808122 1 C py 101 1.683852 4 H s
Vector 36 Occ=0.000000D+00 E= 1.716619D-01
MO Center= -1.4D-01, -2.9D-02, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.076535 2 S s 84 -9.709679 3 Cl s
17 8.634855 1 C pz 14 -8.484506 1 C s
15 6.716426 1 C px 52 5.213619 2 S pz
101 -5.234934 4 H s 16 -4.837923 1 C py
85 3.196859 3 Cl px 50 3.076678 2 S px
Vector 37 Occ=0.000000D+00 E= 1.932293D-01
MO Center= -3.3D-01, -3.7D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.677987 3 Cl s 14 10.015486 1 C s
49 -7.587021 2 S s 17 -6.296182 1 C pz
101 5.736656 4 H s 15 5.355439 1 C px
100 3.848440 4 H s 16 3.527625 1 C py
85 3.051443 3 Cl px 50 -1.610992 2 S px
Vector 38 Occ=0.000000D+00 E= 3.097161D-01
MO Center= -1.1D+00, 4.3D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221571 2 S py 51 -1.588113 2 S py
48 1.244704 2 S pz 52 -0.889790 2 S pz
44 -0.732717 2 S py 45 -0.410527 2 S pz
60 -0.161993 2 S d 0 12 -0.145171 1 C py
93 -0.135225 3 Cl d -2 86 0.123277 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.193583D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.969851 2 S s 14 -3.901097 1 C s
17 3.789755 1 C pz 48 2.460528 2 S pz
16 -2.123320 1 C py 101 -1.742777 4 H s
47 -1.378586 2 S py 15 1.298001 1 C px
100 -1.260725 4 H s 46 0.926949 2 S px
Vector 40 Occ=0.000000D+00 E= 3.264148D-01
MO Center= -1.4D+00, 3.7D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.225006 2 S s 46 2.690054 2 S px
15 1.907927 1 C px 50 -1.750586 2 S px
84 -1.703172 3 Cl s 52 1.214703 2 S pz
17 1.124479 1 C pz 101 -1.065748 4 H s
14 -0.989058 1 C s 43 -0.830772 2 S px
Vector 41 Occ=0.000000D+00 E= 3.535529D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.639529 2 S py 58 -0.455759 2 S d -2
48 0.358320 2 S pz 51 -0.287437 2 S py
61 0.255353 2 S d 1 93 0.248631 3 Cl d -2
60 0.247230 2 S d 0 16 -0.240035 1 C py
23 -0.236637 1 C d -2 44 -0.226531 2 S py
Vector 42 Occ=0.000000D+00 E= 3.729232D-01
MO Center= 5.5D-02, 9.6D-03, -1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.627896 2 S py 82 0.485405 3 Cl py
51 -0.476812 2 S py 86 -0.477524 3 Cl py
16 0.371090 1 C py 48 0.351789 2 S pz
44 -0.334970 2 S py 58 0.312145 2 S d -2
93 0.282636 3 Cl d -2 95 -0.281548 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.771543D-01
MO Center= 4.6D-01, -1.8D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.276792 1 C px 101 2.083395 4 H s
100 1.941006 4 H s 81 1.906577 3 Cl px
17 -1.707270 1 C pz 14 -1.457581 1 C s
46 -1.316994 2 S px 84 -1.320933 3 Cl s
85 -1.230277 3 Cl px 16 0.956553 1 C py
Vector 44 Occ=0.000000D+00 E= 3.844138D-01
MO Center= -5.3D-01, 1.2D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.327996 1 C s 84 -2.584404 3 Cl s
101 -2.529948 4 H s 17 2.312418 1 C pz
100 -1.622992 4 H s 49 1.528218 2 S s
16 -1.295600 1 C py 11 -1.276901 1 C px
85 1.272930 3 Cl px 81 -1.114046 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.051694D-01
MO Center= 3.4D-01, -2.8D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.647413 1 C pz 49 3.575428 2 S s
101 -3.087036 4 H s 100 -2.270382 4 H s
10 2.138446 1 C s 16 -2.043571 1 C py
87 -1.451922 3 Cl pz 84 1.348108 3 Cl s
48 -1.323181 2 S pz 33 -1.181189 2 S s
Vector 46 Occ=0.000000D+00 E= 4.261694D-01
MO Center= 7.5D-01, -1.8D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.203784 3 Cl py 86 -0.911670 3 Cl py
83 0.674459 3 Cl pz 87 -0.510793 3 Cl pz
79 -0.495862 3 Cl py 95 0.351660 3 Cl d 0
58 0.317008 2 S d -2 80 -0.277823 3 Cl pz
94 0.248621 3 Cl d -1 93 0.236411 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.307094D-01
MO Center= 7.4D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.437282 1 C s 100 -2.316023 4 H s
81 2.140601 3 Cl px 84 -1.600164 3 Cl s
49 -1.551026 2 S s 11 1.426606 1 C px
101 -1.399832 4 H s 10 1.074090 1 C s
13 1.055062 1 C pz 68 -0.931692 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.477599D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.900968 2 S s 100 -1.515452 4 H s
14 -1.475895 1 C s 17 1.069332 1 C pz
13 1.035039 1 C pz 46 0.872572 2 S px
101 -0.866776 4 H s 11 0.682282 1 C px
81 0.612697 3 Cl px 10 0.607843 1 C s
Vector 49 Occ=0.000000D+00 E= 4.669666D-01
MO Center= 6.5D-01, -8.0D-02, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.320822 3 Cl py 86 -0.916684 3 Cl py
83 0.740032 3 Cl pz 47 -0.707547 2 S py
79 -0.597158 3 Cl py 87 -0.513600 3 Cl pz
51 0.417154 2 S py 48 -0.396425 2 S pz
95 -0.372148 3 Cl d 0 80 -0.334576 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.732216D-01
MO Center= 4.2D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.081128 2 S s 14 -9.135941 1 C s
17 4.896157 1 C pz 101 -3.950755 4 H s
84 2.833336 3 Cl s 16 -2.743220 1 C py
52 2.062499 2 S pz 50 1.774897 2 S px
83 -1.645151 3 Cl pz 51 -1.155573 2 S py
Vector 51 Occ=0.000000D+00 E= 4.811911D-01
MO Center= 1.8D-01, -1.5D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.860829 3 Cl py 83 0.482312 3 Cl pz
12 0.468457 1 C py 79 -0.464184 3 Cl py
16 -0.429821 1 C py 8 -0.422067 1 C py
51 0.388306 2 S py 86 -0.386014 3 Cl py
93 -0.328413 3 Cl d -2 60 0.319010 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.140339D-01
MO Center= -3.9D-01, -4.1D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.740933 4 H s 84 3.608342 3 Cl s
11 -2.807824 1 C px 15 -1.697675 1 C px
81 -1.423245 3 Cl px 33 -1.314397 2 S s
10 1.296902 1 C s 13 0.973517 1 C pz
68 0.847830 3 Cl s 101 -0.742067 4 H s
Vector 53 Occ=0.000000D+00 E= 5.554818D-01
MO Center= -5.5D-01, -3.7D-01, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.471463 1 C py 16 -1.254519 1 C py
13 0.824428 1 C pz 51 0.794027 2 S py
17 -0.702881 1 C pz 8 -0.685444 1 C py
86 0.682466 3 Cl py 82 -0.654767 3 Cl py
47 -0.577277 2 S py 52 0.444878 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.990578D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.257036 2 S s 14 -3.794998 1 C s
13 3.307913 1 C pz 100 -3.177036 4 H s
49 2.501716 2 S s 10 2.410506 1 C s
12 -1.853355 1 C py 17 1.545350 1 C pz
99 -1.415779 4 H s 32 -1.244013 2 S s
Vector 55 Occ=0.000000D+00 E= 6.412088D-01
MO Center= -3.6D-01, -5.1D-02, 9.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.094350 1 C s 49 -2.354988 2 S s
11 2.008654 1 C px 10 -1.586755 1 C s
17 -1.023128 1 C pz 52 -0.941075 2 S pz
48 0.864547 2 S pz 83 -0.830302 3 Cl pz
33 0.818532 2 S s 84 -0.794005 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.800411D-01
MO Center= -3.4D-01, 2.6D-02, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.666383 2 S s 10 6.038970 1 C s
14 -5.821598 1 C s 33 -4.276961 2 S s
84 -3.042851 3 Cl s 15 2.590659 1 C px
52 2.388582 2 S pz 99 -1.589474 4 H s
11 -1.503917 1 C px 48 -1.446164 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.331983D-01
MO Center= 4.4D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.826651 1 C s 84 -4.972760 3 Cl s
10 -2.813431 1 C s 15 1.879440 1 C px
99 1.546840 4 H s 49 -1.525000 2 S s
13 -1.457423 1 C pz 85 1.294589 3 Cl px
6 0.976389 1 C s 68 0.935833 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.933938D-01
MO Center= -3.2D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.583475 1 C py 13 0.887223 1 C pz
47 -0.707589 2 S py 106 -0.709722 4 H py
82 -0.677140 3 Cl py 51 0.503555 2 S py
16 -0.493757 1 C py 93 0.457781 3 Cl d -2
48 -0.396441 2 S pz 107 -0.397644 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.104705D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.361956 2 S s 14 -3.631315 1 C s
10 3.196267 1 C s 33 -3.183409 2 S s
13 -3.132651 1 C pz 17 2.357545 1 C pz
101 -1.812183 4 H s 12 1.755179 1 C py
99 1.720358 4 H s 50 1.546399 2 S px
Vector 60 Occ=0.000000D+00 E= 8.852251D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.268454 2 S s 14 -4.136204 1 C s
17 2.504521 1 C pz 16 -1.403231 1 C py
15 1.366529 1 C px 32 -1.304104 2 S s
33 1.187105 2 S s 6 -1.095377 1 C s
11 -1.036704 1 C px 10 0.873157 1 C s
Vector 61 Occ=0.000000D+00 E= 9.526491D-01
MO Center= 8.8D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.192145 3 Cl s 10 -1.985037 1 C s
15 -1.767184 1 C px 49 -1.615358 2 S s
99 1.514548 4 H s 11 -1.405671 1 C px
85 -1.391108 3 Cl px 67 1.344870 3 Cl s
13 -0.906669 1 C pz 14 -0.750026 1 C s
Vector 62 Occ=0.000000D+00 E= 9.966465D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.175763 1 C d -2 26 -0.658754 1 C d 1
106 0.539419 4 H py 93 0.531524 3 Cl d -2
60 0.437725 2 S d 0 82 -0.417259 3 Cl py
59 0.309469 2 S d -1 107 0.302226 4 H pz
96 -0.297801 3 Cl d 1 47 0.270570 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048448D+00
MO Center= -7.9D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.216061 2 S s 10 -4.440103 1 C s
11 2.913764 1 C px 13 2.418223 1 C pz
48 1.705990 2 S pz 12 -1.354880 1 C py
45 1.294374 2 S pz 99 1.244338 4 H s
105 -1.104881 4 H px 100 -1.041633 4 H s
Vector 64 Occ=0.000000D+00 E= 1.075547D+00
MO Center= -4.9D-01, -3.3D-01, 6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.182513 1 C d 0 106 -1.166481 4 H py
24 0.836031 1 C d -1 27 0.682724 1 C d 2
107 -0.653558 4 H pz 58 0.418260 2 S d -2
44 0.367111 2 S py 60 0.344440 2 S d 0
59 0.243512 2 S d -1 61 -0.234346 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192921D+00
MO Center= 9.9D-01, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.521009 3 Cl s 84 -3.874572 3 Cl s
11 -3.252466 1 C px 10 -2.671889 1 C s
49 2.632558 2 S s 67 -2.509412 3 Cl s
14 2.414835 1 C s 81 -2.374018 3 Cl px
85 1.929596 3 Cl px 15 1.737367 1 C px
Vector 66 Occ=0.000000D+00 E= 1.282158D+00
MO Center= -6.0D-01, -3.0D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.081872 1 C s 68 -2.858536 3 Cl s
100 -2.391887 4 H s 49 2.113021 2 S s
17 1.809209 1 C pz 84 1.741672 3 Cl s
27 1.727200 1 C d 2 14 -1.638611 1 C s
101 -1.464827 4 H s 78 1.338914 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348531D+00
MO Center= -2.4D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.017265 2 S s 10 4.576189 1 C s
14 -4.480123 1 C s 33 -3.826018 2 S s
13 -2.649301 1 C pz 45 -2.269036 2 S pz
26 -2.009827 1 C d 1 17 1.910928 1 C pz
43 -1.632660 2 S px 12 1.484349 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435040D+00
MO Center= -8.2D-01, -5.2D-01, 9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.685118 1 C s 99 -4.689838 4 H s
100 -2.872998 4 H s 14 -2.841319 1 C s
107 2.174313 4 H pz 49 1.752368 2 S s
105 -1.696529 4 H px 13 1.686982 1 C pz
24 -1.594850 1 C d -1 11 -1.465740 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662328D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.824684 2 S py 41 -1.573878 2 S py
47 -1.187852 2 S py 45 1.022333 2 S pz
42 -0.881812 2 S pz 48 -0.665530 2 S pz
51 0.621015 2 S py 38 0.360288 2 S py
52 0.347943 2 S pz 39 0.201862 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.715227D+00
MO Center= -1.2D+00, 3.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.091362 2 S px 49 -1.608348 2 S s
40 -1.538572 2 S px 46 -1.180075 2 S px
14 0.999211 1 C s 10 -0.856838 1 C s
101 0.855669 4 H s 42 0.815054 2 S pz
45 -0.804796 2 S pz 17 -0.760126 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902647D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.327929 2 S s 10 3.173235 1 C s
49 3.124239 2 S s 14 -2.969726 1 C s
45 -2.657039 2 S pz 43 -1.810426 2 S px
13 -1.764703 1 C pz 44 1.488683 2 S py
42 1.355727 2 S pz 11 -1.278671 1 C px
Vector 72 Occ=0.000000D+00 E= 2.116937D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.818458 2 S d -2 58 -0.538218 2 S d -2
56 -0.458567 2 S d 1 55 -0.390551 2 S d 0
79 0.390022 3 Cl py 76 -0.384511 3 Cl py
61 0.301554 2 S d 1 54 -0.276114 2 S d -1
82 -0.258767 3 Cl py 60 0.232041 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.126285D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.363446 1 C s 84 -1.079465 3 Cl s
57 -0.821768 2 S d 2 54 0.558747 2 S d -1
62 0.541778 2 S d 2 59 -0.385260 2 S d -1
15 0.376078 1 C px 56 -0.369803 2 S d 1
85 0.356439 3 Cl px 101 -0.304889 4 H s
Vector 74 Occ=0.000000D+00 E= 2.215854D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.725180 2 S d 0 60 -0.660141 2 S d 0
54 0.512696 2 S d -1 59 -0.466713 2 S d -1
53 0.455945 2 S d -2 58 -0.421127 2 S d -2
57 0.418683 2 S d 2 62 -0.381133 2 S d 2
12 0.368298 1 C py 44 -0.256779 2 S py
Vector 75 Occ=0.000000D+00 E= 2.222153D+00
MO Center= -1.7D-01, 1.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.511755 2 S s 80 1.018907 3 Cl pz
10 -1.008773 1 C s 13 0.983699 1 C pz
77 -0.961087 3 Cl pz 61 -0.808751 2 S d 1
100 -0.772186 4 H s 84 0.730092 3 Cl s
83 -0.713351 3 Cl pz 56 0.687106 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236248D+00
MO Center= 1.2D+00, -2.7D-01, 4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.808402 3 Cl py 76 1.663379 3 Cl py
82 1.040005 3 Cl py 80 -1.013212 3 Cl pz
77 0.931959 3 Cl pz 70 -0.651093 3 Cl py
83 0.582694 3 Cl pz 86 -0.508686 3 Cl py
71 -0.364795 3 Cl pz 87 -0.285007 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264415D+00
MO Center= -3.0D-01, 8.3D-02, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.609866 2 S s 10 1.551113 1 C s
45 -0.955057 2 S pz 11 -0.882637 1 C px
80 -0.861004 3 Cl pz 84 0.840504 3 Cl s
78 0.835849 3 Cl px 100 -0.829127 4 H s
77 0.780533 3 Cl pz 59 0.727681 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.336088D+00
MO Center= 8.6D-01, -1.3D-01, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.168877 1 C s 49 -2.798663 2 S s
10 -1.847910 1 C s 33 1.541750 2 S s
11 0.929105 1 C px 80 -0.933347 3 Cl pz
17 -0.914415 1 C pz 45 0.858545 2 S pz
84 -0.823489 3 Cl s 77 0.806800 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.336263D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808272 3 Cl d 0 89 0.571404 3 Cl d -1
95 -0.533331 3 Cl d 0 92 0.466659 3 Cl d 2
94 -0.377036 3 Cl d -1 97 -0.307921 3 Cl d 2
44 0.171575 2 S py 25 0.138582 1 C d 0
24 0.097972 1 C d -1 106 -0.097787 4 H py
Vector 80 Occ=0.000000D+00 E= 2.363262D+00
MO Center= 7.4D-01, -1.7D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.463566 2 S s 78 1.044352 3 Cl px
75 -0.825228 3 Cl px 11 0.797502 1 C px
10 -0.743435 1 C s 45 0.717529 2 S pz
14 -0.701787 1 C s 89 -0.583426 3 Cl d -1
68 -0.559667 3 Cl s 80 -0.551784 3 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.416169D+00
MO Center= 8.9D-01, -1.7D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.791804 3 Cl s 14 -1.438903 1 C s
78 1.329887 3 Cl px 10 1.138252 1 C s
33 -1.108428 2 S s 75 -1.018235 3 Cl px
15 -0.950302 1 C px 81 -0.732557 3 Cl px
68 -0.678406 3 Cl s 80 0.621918 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455773D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959261 3 Cl d -2 93 -0.823804 3 Cl d -2
91 -0.537454 3 Cl d 1 12 -0.461674 1 C py
96 0.461561 3 Cl d 1 23 -0.274239 1 C d -2
13 -0.258667 1 C pz 82 0.237491 3 Cl py
26 0.153651 1 C d 1 16 0.133456 1 C py
Vector 83 Occ=0.000000D+00 E= 2.552992D+00
MO Center= 5.9D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.044480 2 S s 10 -2.715494 1 C s
14 1.873170 1 C s 99 1.494040 4 H s
45 1.369345 2 S pz 11 1.347675 1 C px
13 1.305914 1 C pz 43 0.973613 2 S px
100 -0.774849 4 H s 44 -0.767215 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663133D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427103 1 C py 4 -1.138832 1 C py
9 0.799577 1 C pz 12 -0.802617 1 C py
5 -0.638065 1 C pz 16 0.504955 1 C py
13 -0.449690 1 C pz 51 -0.333088 2 S py
17 0.282917 1 C pz 47 0.273804 2 S py
Vector 85 Occ=0.000000D+00 E= 2.693504D+00
MO Center= 2.7D-01, -2.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.221545 4 H s 68 -1.881579 3 Cl s
10 1.734391 1 C s 13 -1.631817 1 C pz
33 -1.620500 2 S s 11 1.543976 1 C px
78 1.235112 3 Cl px 43 -0.970043 2 S px
12 0.914275 1 C py 75 -0.814052 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.748577D+00
MO Center= -1.5D-01, -4.7D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.805271 1 C s 14 -4.386972 1 C s
99 -4.311551 4 H s 68 -2.108844 3 Cl s
49 1.855510 2 S s 78 1.567575 3 Cl px
13 1.344479 1 C pz 107 1.255194 4 H pz
98 1.237027 4 H s 101 1.057694 4 H s
Vector 87 Occ=0.000000D+00 E= 3.162675D+00
MO Center= -4.4D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685244 1 C d 0 25 -0.507914 1 C d 0
19 0.484460 1 C d -1 18 -0.417250 1 C d -2
22 0.395627 1 C d 2 103 0.391066 4 H py
24 -0.359087 1 C d -1 12 0.304917 1 C py
27 -0.293243 1 C d 2 23 0.248978 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.180260D+00
MO Center= -4.0D-01, -3.4D-01, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.729803 4 H s 10 -1.504169 1 C s
7 1.394832 1 C px 33 1.062341 2 S s
24 0.976072 1 C d -1 25 -0.865563 1 C d 0
78 0.868855 3 Cl px 84 0.808293 3 Cl s
101 -0.806736 4 H s 100 -0.798648 4 H s
Vector 89 Occ=0.000000D+00 E= 3.252534D+00
MO Center= -2.7D-01, -2.9D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.626570 3 Cl s 78 -2.068397 3 Cl px
7 -1.855549 1 C px 10 -1.471230 1 C s
11 -1.249034 1 C px 3 1.091530 1 C px
27 -1.085387 1 C d 2 75 0.927572 3 Cl px
97 0.785000 3 Cl d 2 14 0.745808 1 C s
Vector 90 Occ=0.000000D+00 E= 3.285709D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.905344 1 C d -2 23 -0.653082 1 C d -2
21 -0.507245 1 C d 1 20 0.390681 1 C d 0
26 0.365908 1 C d 1 25 -0.330874 1 C d 0
19 0.276208 1 C d -1 24 -0.233925 1 C d -1
22 0.225558 1 C d 2 82 0.192637 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.396183D+00
MO Center= -5.0D-01, -2.3D-01, 4.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.552143 4 H s 9 2.404808 1 C pz
10 1.736468 1 C s 8 -1.347365 1 C py
107 1.292054 4 H pz 5 -1.101036 1 C pz
100 -1.008410 4 H s 49 0.966476 2 S s
14 -0.911882 1 C s 106 -0.723911 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443281D+00
MO Center= -3.5D-01, -2.8D-01, 4.9D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520541 1 C d 1 33 1.482719 2 S s
10 -1.243155 1 C s 9 1.209340 1 C pz
45 0.992291 2 S pz 99 -0.996645 4 H s
23 0.851927 1 C d -2 21 -0.720531 1 C d 1
8 -0.677569 1 C py 13 0.663320 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.512057D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.724898 1 C s 14 -1.560838 1 C s
49 1.257631 2 S s 33 -1.221375 2 S s
25 0.842892 1 C d 0 22 0.732922 1 C d 2
13 -0.700042 1 C pz 24 -0.682576 1 C d -1
99 -0.654123 4 H s 11 -0.634132 1 C px
Vector 94 Occ=0.000000D+00 E= 3.903183D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028931 4 H py 106 -0.844876 4 H py
104 0.576489 4 H pz 107 -0.473367 4 H pz
12 0.383575 1 C py 20 -0.331214 1 C d 0
25 0.303829 1 C d 0 19 -0.234166 1 C d -1
13 0.214909 1 C pz 24 0.214804 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.987808D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.124358 4 H px 102 1.117884 4 H px
33 1.015103 2 S s 11 0.956374 1 C px
49 0.866452 2 S s 13 0.651921 1 C pz
84 -0.607365 3 Cl s 104 0.426009 4 H pz
15 0.385247 1 C px 10 -0.368772 1 C s
Vector 96 Occ=0.000000D+00 E= 4.709306D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.706608 1 C s 100 -1.354243 4 H s
104 -1.033949 4 H pz 9 -0.652748 1 C pz
103 0.579300 4 H py 107 0.536709 4 H pz
19 0.515561 1 C d -1 102 0.501240 4 H px
84 0.481300 3 Cl s 21 -0.452344 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.912395D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030171 2 S s 30 -2.555826 2 S s
32 -1.936106 2 S s 49 1.781586 2 S s
14 -1.557037 1 C s 10 1.167921 1 C s
17 1.020895 1 C pz 45 -0.664537 2 S pz
16 -0.571986 1 C py 43 -0.476638 2 S px
Vector 98 Occ=0.000000D+00 E= 9.744013D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200187 3 Cl s 65 -2.677056 3 Cl s
67 -2.093401 3 Cl s 84 -2.007347 3 Cl s
68 1.847282 3 Cl s 14 1.279957 1 C s
10 -0.905283 1 C s 15 0.800693 1 C px
85 0.787070 3 Cl px 49 0.551804 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728354D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057237 2 S py
41 -0.829730 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523095 2 S py
42 -0.464881 2 S pz 47 -0.299726 2 S py
45 0.293079 2 S pz 48 -0.167931 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732031D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.139472 2 S px 34 -1.000665 2 S px
40 -0.798927 2 S px 39 -0.679472 2 S pz
36 0.596687 2 S pz 43 0.539193 2 S px
42 0.476290 2 S pz 38 0.380696 2 S py
35 -0.334313 2 S py 45 -0.307891 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757435D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.162366 1 C s 14 -1.129257 1 C s
33 -1.100018 2 S s 49 1.066598 2 S s
39 -1.016392 2 S pz 36 0.875725 2 S pz
45 -0.842035 2 S pz 42 0.808538 2 S pz
37 -0.795898 2 S px 34 0.685855 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355355D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202152 1 C s 1 2.025910 1 C s
99 -0.689721 4 H s 6 0.666492 1 C s
49 -0.530473 2 S s 14 0.453371 1 C s
17 -0.255222 1 C pz 72 -0.249894 3 Cl px
69 -0.242042 3 Cl px 107 0.234289 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579680D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003142 3 Cl py 70 2.974250 3 Cl py
76 -2.113985 3 Cl py 74 1.682599 3 Cl pz
71 1.666411 3 Cl pz 77 -1.184422 3 Cl pz
79 1.105054 3 Cl py 80 0.619139 3 Cl pz
82 -0.525955 3 Cl py 83 -0.294682 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.595032D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999242 3 Cl pz 71 2.974568 3 Cl pz
77 -2.136505 3 Cl pz 73 -1.680414 3 Cl py
70 -1.666590 3 Cl py 76 1.197041 3 Cl py
80 1.162205 3 Cl pz 49 0.780601 2 S s
79 -0.651160 3 Cl py 14 -0.587929 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691920D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.522327 3 Cl px 72 3.518956 3 Cl px
75 -2.718330 3 Cl px 78 1.934240 3 Cl px
10 1.495381 1 C s 68 -1.286895 3 Cl s
14 -1.171013 1 C s 84 0.770320 3 Cl s
11 0.705767 1 C px 49 0.481102 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890775D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880755 2 S s 28 -1.538683 2 S s
30 -1.365937 2 S s 31 0.912788 2 S s
32 -0.415926 2 S s 49 0.372516 2 S s
14 -0.330286 1 C s 10 0.220038 1 C s
17 0.217918 1 C pz 16 -0.122095 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157392D+02
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918711 3 Cl s 63 -1.542476 3 Cl s
65 -1.457369 3 Cl s 66 0.998174 3 Cl s
67 -0.474376 3 Cl s 84 -0.460912 3 Cl s
68 0.415254 3 Cl s 14 0.284109 1 C s
10 -0.196379 1 C s 15 0.187404 1 C px
center of mass
--------------
x = 0.02106863 y = -0.02639771 z = 0.04711513
moments of inertia (a.u.)
------------------
153.445222235537 104.953406743124 -187.324134645830
104.953406743124 526.886051174121 65.432087810879
-187.324134645830 65.432087810879 446.761125179458
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.099173 0.554880 0.554880 -1.208933
1 0 1 0 -0.220540 0.612483 0.612483 -1.445506
1 0 0 1 0.393625 -1.093169 -1.093169 2.579964
2 2 0 0 -24.110644 -113.730289 -113.730289 203.349935
2 1 1 0 0.211696 25.459489 25.459489 -50.707283
2 1 0 1 -0.377842 -45.440901 -45.440901 90.503960
2 0 2 0 -23.300828 -21.224076 -21.224076 19.147324
2 0 1 1 -0.328573 16.923056 16.923056 -34.174686
2 0 0 2 -22.898477 -41.947213 -41.947213 60.995948
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.781523 -0.465919 0.831580 0.000741 -0.000262 0.000467
2 S -2.359973 0.793972 -1.417104 -0.000021 0.000279 -0.000499
3 Cl 2.520401 -0.586571 1.046931 -0.000653 0.000131 -0.000234
4 H -1.607047 -1.381836 2.466329 -0.000068 -0.000149 0.000266
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.53 |
----------------------------------------
| WALL | 0.00 | 4.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -897.14013132 -7.5D-05 0.00067 0.00028 0.00717 0.01544 48.8
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.59943 0.00050
2 Stretch 1 3 1.75218 -0.00067
3 Stretch 1 4 1.08356 0.00031
4 Bend 2 1 3 125.75773 -0.00028
5 Bend 2 1 4 124.74175 0.00017
6 Bend 3 1 4 109.50052 0.00011
7 Torsion 2 1 3 4 179.99994 -0.00000
8 Torsion 2 1 4 3 -179.99994 0.00000
9 Torsion 3 1 2 4 -179.99993 0.00000
10 Torsion 2 4 1 3 179.99994 -0.00000
11 Torsion 3 2 1 4 179.99993 -0.00000
12 Torsion 2 3 1 4 -179.99994 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 48.8
Time prior to 1st pass: 48.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1401316722 -1.02D+03 5.57D-05 1.13D-05 49.5
d= 0,ls=0.0,diis 2 -897.1401338744 -2.20D-06 2.23D-05 1.06D-06 50.1
d= 0,ls=0.0,diis 3 -897.1401337271 1.47D-07 1.34D-05 2.06D-06 50.8
d= 0,ls=0.0,diis 4 -897.1401340237 -2.97D-07 3.79D-06 2.32D-07 51.4
Total DFT energy = -897.140134023663
One electron energy = -1477.687184558565
Coulomb energy = 519.184207758842
Exchange-Corr. energy = -59.705550257743
Nuclear repulsion energy = 121.068393033804
Numeric. integr. density = 39.999999959598
Total iterative time = 2.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015829D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886552D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030660D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463620 1 C s
Vector 4 Occ=2.000000D+00 E=-9.496843D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610299 3 Cl s 65 0.497680 3 Cl s
64 -0.326965 3 Cl s 63 -0.121799 3 Cl s
67 0.059995 3 Cl s 84 0.030847 3 Cl s
68 -0.028700 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952754D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592807 2 S s 30 0.517250 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.055044 2 S s 49 -0.026074 2 S s
Vector 6 Occ=2.000000D+00 E=-7.260924D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229206 3 Cl px 72 0.332388 3 Cl px
71 0.089134 3 Cl pz 75 0.052858 3 Cl px
70 -0.049938 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.252785D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076453 3 Cl py 71 0.603115 3 Cl pz
73 0.290999 3 Cl py 74 0.163041 3 Cl pz
76 0.045615 3 Cl py 77 0.025557 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.250908D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072838 3 Cl pz 70 -0.601090 3 Cl py
74 0.290008 3 Cl pz 73 -0.162486 3 Cl py
69 -0.102210 3 Cl px 77 0.045269 3 Cl pz
72 -0.027630 3 Cl px 76 -0.025363 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.914947D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508466 2 S pz 37 0.400058 2 S px
38 -0.284889 2 S py 36 0.271731 2 S pz
34 0.213787 2 S px 35 -0.152248 2 S py
42 0.044429 2 S pz 40 0.034900 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914724D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617149 2 S py 39 0.345781 2 S pz
35 0.329587 2 S py 36 0.184663 2 S pz
41 0.052256 2 S py 42 0.029279 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.906459D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583256 2 S px 39 -0.349231 2 S pz
34 0.311861 2 S px 38 0.195668 2 S py
36 -0.186738 2 S pz 35 0.104626 2 S py
40 0.048734 2 S px 42 -0.029207 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.039302D-01
MO Center= 5.4D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.475634 3 Cl s 68 0.432957 3 Cl s
66 -0.314622 3 Cl s 6 0.287054 1 C s
32 0.172754 2 S s 65 -0.169558 3 Cl s
84 -0.122303 3 Cl s 2 -0.105737 1 C s
31 -0.098560 2 S s 33 0.094747 2 S s
Vector 13 Occ=2.000000D+00 E=-7.935517D-01
MO Center= -3.6D-01, 1.6D-02, -2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461226 2 S s 67 -0.343613 3 Cl s
68 -0.318880 3 Cl s 33 0.259053 2 S s
31 -0.256445 2 S s 6 0.231461 1 C s
66 0.221518 3 Cl s 30 -0.152835 2 S s
10 0.129734 1 C s 65 0.119875 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.117416D-01
MO Center= -3.3D-01, -2.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371182 2 S s 6 -0.297626 1 C s
33 0.271707 2 S s 68 0.226029 3 Cl s
10 -0.218581 1 C s 67 0.205470 3 Cl s
31 -0.199087 2 S s 99 -0.187386 4 H s
78 0.148032 3 Cl px 9 -0.140247 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.856541D-01
MO Center= 2.1D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.316431 3 Cl px 7 -0.210283 1 C px
69 -0.200105 3 Cl px 68 0.160369 3 Cl s
99 0.160539 4 H s 75 0.145437 3 Cl px
9 0.142164 1 C pz 43 -0.139487 2 S px
3 -0.135143 1 C px 67 0.131915 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.374213D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325266 2 S s 32 0.281439 2 S s
45 -0.265449 2 S pz 78 -0.210771 3 Cl px
43 -0.164773 2 S px 7 0.157371 1 C px
9 0.154688 1 C pz 31 -0.153593 2 S s
42 -0.154120 2 S pz 44 0.148726 2 S py
Vector 17 Occ=2.000000D+00 E=-3.999680D-01
MO Center= 3.9D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.354127 3 Cl py 70 -0.219015 3 Cl py
8 0.197698 1 C py 80 0.198410 3 Cl pz
82 0.192429 3 Cl py 44 0.177159 2 S py
76 0.162245 3 Cl py 12 0.149322 1 C py
4 0.123994 1 C py 71 -0.122710 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.370217D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468785 3 Cl pz 83 0.307692 3 Cl pz
71 -0.290384 3 Cl pz 79 -0.262650 3 Cl py
77 0.221136 3 Cl pz 82 -0.172394 3 Cl py
70 0.162696 3 Cl py 76 -0.123898 3 Cl py
49 -0.106659 2 S s 45 0.093346 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.116772D-01
MO Center= -9.7D-02, 2.3D-02, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.340130 2 S py 79 -0.330158 3 Cl py
82 -0.230661 3 Cl py 70 0.202059 3 Cl py
45 0.190568 2 S pz 80 -0.184981 3 Cl pz
41 0.172186 2 S py 47 0.169709 2 S py
76 -0.154242 3 Cl py 8 0.133137 1 C py
Vector 20 Occ=2.000000D+00 E=-2.625341D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.459174 2 S px 46 0.287129 2 S px
45 -0.265205 2 S pz 40 0.231220 2 S px
78 0.161324 3 Cl px 48 -0.159706 2 S pz
37 -0.158504 2 S px 44 0.148589 2 S py
42 -0.132075 2 S pz 81 0.115177 3 Cl px
Vector 21 Occ=0.000000D+00 E=-1.119444D-01
MO Center= -6.5D-01, 6.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372973 1 C py 44 -0.355565 2 S py
47 -0.328652 2 S py 8 0.289572 1 C py
16 0.222919 1 C py 13 0.208969 1 C pz
45 -0.199216 2 S pz 4 0.189905 1 C py
48 -0.184137 2 S pz 9 0.162241 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.697427D-02
MO Center= 1.0D-01, -4.0D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.728698 1 C s 84 -1.729584 3 Cl s
101 -1.174790 4 H s 49 -1.092204 2 S s
10 0.793791 1 C s 85 0.793995 3 Cl px
15 0.537964 1 C px 81 0.423308 3 Cl px
50 -0.393473 2 S px 6 0.330730 1 C s
Vector 23 Occ=0.000000D+00 E=-3.526442D-03
MO Center= -9.7D-02, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.509286 4 H s 84 -2.191743 3 Cl s
15 1.607982 1 C px 85 0.979654 3 Cl px
17 -0.813721 1 C pz 14 0.664263 1 C s
16 0.455913 1 C py 50 -0.456334 2 S px
68 -0.238973 3 Cl s 100 0.228030 4 H s
Vector 24 Occ=0.000000D+00 E= 3.028515D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.132282 3 Cl s 49 0.979349 2 S s
52 -0.897042 2 S pz 15 -0.711936 1 C px
101 -0.684768 4 H s 17 0.583540 1 C pz
50 -0.512656 2 S px 85 -0.511183 3 Cl px
51 0.502594 2 S py 33 -0.436876 2 S s
Vector 25 Occ=0.000000D+00 E= 3.436467D-02
MO Center= 2.5D-01, 5.6D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.853519 2 S s 101 -2.898195 4 H s
17 2.535127 1 C pz 84 -1.598570 3 Cl s
50 1.522888 2 S px 15 1.420557 1 C px
16 -1.420378 1 C py 85 1.138932 3 Cl px
52 1.007366 2 S pz 100 -0.636383 4 H s
Vector 26 Occ=0.000000D+00 E= 4.872002D-02
MO Center= -6.4D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.033477 2 S py 47 -0.612188 2 S py
52 0.579034 2 S pz 48 -0.342996 2 S pz
86 0.316300 3 Cl py 82 -0.226423 3 Cl py
16 0.222882 1 C py 87 0.177217 3 Cl pz
83 -0.126860 3 Cl pz 17 0.124873 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.945610D-02
MO Center= -1.1D+00, -5.8D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.988149 2 S s 14 -4.615712 1 C s
101 -2.515188 4 H s 52 2.424123 2 S pz
17 2.218933 1 C pz 51 -1.358186 2 S py
16 -1.243223 1 C py 87 -0.733181 3 Cl pz
50 0.640289 2 S px 46 0.540685 2 S px
Vector 28 Occ=0.000000D+00 E= 8.445744D-02
MO Center= -2.7D-01, -1.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.844860 1 C s 84 -3.901333 3 Cl s
15 2.996583 1 C px 101 -1.714836 4 H s
50 -1.287255 2 S px 49 0.941201 2 S s
52 0.938271 2 S pz 87 0.867176 3 Cl pz
85 0.588881 3 Cl px 51 -0.525689 2 S py
Vector 29 Occ=0.000000D+00 E= 8.467497D-02
MO Center= 2.9D-01, -3.5D-02, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323525 2 S py 86 -1.159520 3 Cl py
52 0.741540 2 S pz 87 -0.649661 3 Cl pz
47 -0.457541 2 S py 82 0.454337 3 Cl py
16 -0.371186 1 C py 48 -0.256350 2 S pz
83 0.254558 3 Cl pz 17 -0.207966 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.090691D-02
MO Center= 9.1D-01, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.688480 3 Cl s 49 -1.332808 2 S s
50 -1.298943 2 S px 85 1.093496 3 Cl px
81 -1.005171 3 Cl px 15 -0.759679 1 C px
10 -0.749256 1 C s 46 0.727827 2 S px
17 -0.644999 1 C pz 100 0.636612 4 H s
Vector 31 Occ=0.000000D+00 E= 1.050800D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.537833 1 C py 86 -1.539467 3 Cl py
17 1.421889 1 C pz 51 -1.427703 2 S py
87 -0.862532 3 Cl pz 52 -0.799916 2 S pz
12 -0.381881 1 C py 82 0.328551 3 Cl py
13 -0.213961 1 C pz 83 0.184081 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.107768D-01
MO Center= 6.1D-02, -2.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.351840 2 S s 17 3.609820 1 C pz
15 3.247594 1 C px 101 -2.362796 4 H s
16 -2.022505 1 C py 84 -1.970640 3 Cl s
87 -1.732368 3 Cl pz 14 -1.523148 1 C s
86 0.970612 3 Cl py 33 0.874135 2 S s
Vector 33 Occ=0.000000D+00 E= 1.183697D-01
MO Center= -4.8D-01, -1.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.942378 1 C s 49 -10.589199 2 S s
101 3.956803 4 H s 84 -3.919890 3 Cl s
17 -3.841937 1 C pz 16 2.152560 1 C py
50 -1.984356 2 S px 48 -1.221667 2 S pz
10 1.185851 1 C s 100 -1.104438 4 H s
Vector 34 Occ=0.000000D+00 E= 1.291050D-01
MO Center= -1.2D+00, -6.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.744580 1 C s 101 -6.502674 4 H s
49 -3.790487 2 S s 15 -2.963706 1 C px
17 2.207506 1 C pz 16 -1.236821 1 C py
48 -0.998046 2 S pz 52 -0.999517 2 S pz
100 -0.807416 4 H s 33 -0.801328 2 S s
Vector 35 Occ=0.000000D+00 E= 1.452238D-01
MO Center= -8.7D-01, 3.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.979298 1 C s 49 -13.561635 2 S s
84 -9.409535 3 Cl s 52 -4.056436 2 S pz
50 -3.240478 2 S px 17 -3.190597 1 C pz
85 3.182692 3 Cl px 51 2.272736 2 S py
16 1.787630 1 C py 15 1.686815 1 C px
Vector 36 Occ=0.000000D+00 E= 1.715943D-01
MO Center= -1.5D-01, -2.6D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.202907 2 S s 84 -9.650848 3 Cl s
14 -8.648223 1 C s 17 8.674661 1 C pz
15 6.718313 1 C px 52 5.234374 2 S pz
101 -5.257081 4 H s 16 -4.860226 1 C py
85 3.177505 3 Cl px 50 3.106327 2 S px
Vector 37 Occ=0.000000D+00 E= 1.933867D-01
MO Center= -3.2D-01, -3.7D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.712695 3 Cl s 14 10.069470 1 C s
49 -7.588016 2 S s 17 -6.278637 1 C pz
101 5.719449 4 H s 15 5.365353 1 C px
100 3.843078 4 H s 16 3.517796 1 C py
85 3.068628 3 Cl px 50 -1.615681 2 S px
Vector 38 Occ=0.000000D+00 E= 3.096010D-01
MO Center= -1.1D+00, 4.3D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221375 2 S py 51 -1.587407 2 S py
48 1.244594 2 S pz 52 -0.889393 2 S pz
44 -0.732461 2 S py 45 -0.410383 2 S pz
60 -0.161989 2 S d 0 12 -0.144661 1 C py
93 -0.135167 3 Cl d -2 86 0.123584 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.194111D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.994578 2 S s 14 -3.920075 1 C s
17 3.793506 1 C pz 48 2.460966 2 S pz
16 -2.125422 1 C py 101 -1.744108 4 H s
47 -1.378831 2 S py 15 1.304239 1 C px
100 -1.260952 4 H s 46 0.924724 2 S px
Vector 40 Occ=0.000000D+00 E= 3.263275D-01
MO Center= -1.4D+00, 3.7D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.275087 2 S s 46 2.692201 2 S px
15 1.914442 1 C px 50 -1.742641 2 S px
84 -1.704363 3 Cl s 52 1.223401 2 S pz
17 1.146835 1 C pz 101 -1.082429 4 H s
14 -1.020073 1 C s 43 -0.830989 2 S px
Vector 41 Occ=0.000000D+00 E= 3.534665D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.639545 2 S py 58 -0.455847 2 S d -2
48 0.358328 2 S pz 51 -0.287734 2 S py
61 0.255403 2 S d 1 60 0.248235 2 S d 0
93 0.247964 3 Cl d -2 16 -0.239189 1 C py
23 -0.236579 1 C d -2 44 -0.226524 2 S py
Vector 42 Occ=0.000000D+00 E= 3.730828D-01
MO Center= 5.3D-02, 9.8D-03, -1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.630518 2 S py 82 0.484553 3 Cl py
51 -0.479035 2 S py 86 -0.477177 3 Cl py
16 0.372050 1 C py 48 0.353260 2 S pz
44 -0.335624 2 S py 58 0.313550 2 S d -2
93 0.283726 3 Cl d -2 95 -0.280256 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.772450D-01
MO Center= 4.5D-01, -1.8D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.290972 1 C px 101 2.060210 4 H s
100 1.926718 4 H s 81 1.901800 3 Cl px
17 -1.687491 1 C pz 14 -1.393833 1 C s
84 -1.361860 3 Cl s 46 -1.318463 2 S px
85 -1.214501 3 Cl px 16 0.945471 1 C py
Vector 44 Occ=0.000000D+00 E= 3.844169D-01
MO Center= -5.2D-01, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.308254 1 C s 84 -2.575552 3 Cl s
101 -2.553282 4 H s 17 2.338414 1 C pz
100 -1.634980 4 H s 49 1.571285 2 S s
16 -1.310165 1 C py 85 1.287581 3 Cl px
11 -1.274686 1 C px 81 -1.133823 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.051964D-01
MO Center= 3.4D-01, -2.8D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.649004 1 C pz 49 3.588925 2 S s
101 -3.088016 4 H s 100 -2.264070 4 H s
10 2.134999 1 C s 16 -2.044463 1 C py
87 -1.451583 3 Cl pz 84 1.345562 3 Cl s
48 -1.324889 2 S pz 33 -1.185277 2 S s
Vector 46 Occ=0.000000D+00 E= 4.262399D-01
MO Center= 7.5D-01, -1.8D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.198716 3 Cl py 86 -0.907945 3 Cl py
83 0.671619 3 Cl pz 87 -0.508705 3 Cl pz
79 -0.493593 3 Cl py 95 0.353540 3 Cl d 0
58 0.316168 2 S d -2 80 -0.276551 3 Cl pz
94 0.249950 3 Cl d -1 93 0.236420 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.308231D-01
MO Center= 7.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.436960 1 C s 100 -2.334041 4 H s
81 2.140941 3 Cl px 84 -1.596250 3 Cl s
49 -1.522930 2 S s 11 1.430329 1 C px
101 -1.420870 4 H s 10 1.073012 1 C s
13 1.060447 1 C pz 68 -0.931403 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476840D-01
MO Center= 4.2D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.873529 2 S s 14 -1.502429 1 C s
100 -1.489357 4 H s 17 1.041906 1 C pz
13 1.027767 1 C pz 46 0.867749 2 S px
101 -0.835414 4 H s 11 0.675103 1 C px
10 0.598079 1 C s 81 0.600912 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.668633D-01
MO Center= 6.6D-01, -8.3D-02, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329701 3 Cl py 86 -0.921953 3 Cl py
83 0.745006 3 Cl pz 47 -0.707767 2 S py
79 -0.601679 3 Cl py 87 -0.516552 3 Cl pz
51 0.418817 2 S py 48 -0.396547 2 S pz
95 -0.370590 3 Cl d 0 80 -0.337109 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.733211D-01
MO Center= 4.3D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.125524 2 S s 14 -9.160782 1 C s
17 4.904994 1 C pz 101 -3.955344 4 H s
84 2.818405 3 Cl s 16 -2.748170 1 C py
52 2.068852 2 S pz 50 1.783492 2 S px
83 -1.649983 3 Cl pz 51 -1.159132 2 S py
Vector 51 Occ=0.000000D+00 E= 4.812407D-01
MO Center= 1.8D-01, -1.5D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.853661 3 Cl py 83 0.478295 3 Cl pz
12 0.469871 1 C py 79 -0.460941 3 Cl py
16 -0.432502 1 C py 8 -0.422884 1 C py
51 0.386681 2 S py 86 -0.380741 3 Cl py
93 -0.327974 3 Cl d -2 60 0.320089 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.142773D-01
MO Center= -3.9D-01, -4.1D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.742383 4 H s 84 3.582890 3 Cl s
11 -2.803976 1 C px 15 -1.692204 1 C px
81 -1.415928 3 Cl px 10 1.317557 1 C s
33 -1.324003 2 S s 13 0.975756 1 C pz
68 0.841801 3 Cl s 85 -0.730478 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.556579D-01
MO Center= -5.5D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.471005 1 C py 16 -1.254523 1 C py
13 0.824172 1 C pz 51 0.794792 2 S py
17 -0.702883 1 C pz 8 -0.685056 1 C py
86 0.681996 3 Cl py 82 -0.654183 3 Cl py
47 -0.577643 2 S py 52 0.445306 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.991974D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.258409 2 S s 14 -3.818376 1 C s
13 3.306744 1 C pz 100 -3.176217 4 H s
49 2.536831 2 S s 10 2.414416 1 C s
12 -1.852700 1 C py 17 1.555050 1 C pz
99 -1.419406 4 H s 32 -1.244240 2 S s
Vector 55 Occ=0.000000D+00 E= 6.410869D-01
MO Center= -3.6D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.099470 1 C s 49 -2.356892 2 S s
11 2.017238 1 C px 10 -1.582211 1 C s
17 -1.024629 1 C pz 52 -0.941181 2 S pz
48 0.868218 2 S pz 33 0.834747 2 S s
83 -0.828862 3 Cl pz 84 -0.813076 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.798714D-01
MO Center= -3.4D-01, 2.7D-02, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.649045 2 S s 10 6.039491 1 C s
14 -5.803828 1 C s 33 -4.289158 2 S s
84 -3.049697 3 Cl s 15 2.594130 1 C px
52 2.385785 2 S pz 99 -1.588355 4 H s
11 -1.502639 1 C px 48 -1.448900 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.328081D-01
MO Center= 4.4D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.855616 1 C s 84 -4.972168 3 Cl s
10 -2.835040 1 C s 15 1.879514 1 C px
49 -1.564118 2 S s 99 1.547630 4 H s
13 -1.451555 1 C pz 85 1.294063 3 Cl px
6 0.978206 1 C s 68 0.934283 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.931896D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.582975 1 C py 13 0.886937 1 C pz
47 -0.708072 2 S py 106 -0.708169 4 H py
82 -0.677167 3 Cl py 51 0.504151 2 S py
16 -0.494100 1 C py 93 0.457920 3 Cl d -2
48 -0.396713 2 S pz 107 -0.396774 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.105070D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.374176 2 S s 14 -3.620247 1 C s
10 3.202237 1 C s 33 -3.191572 2 S s
13 -3.139903 1 C pz 17 2.359155 1 C pz
101 -1.810280 4 H s 12 1.759239 1 C py
99 1.719372 4 H s 50 1.549130 2 S px
Vector 60 Occ=0.000000D+00 E= 8.856492D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.287862 2 S s 14 -4.153889 1 C s
17 2.504107 1 C pz 16 -1.402998 1 C py
15 1.376993 1 C px 32 -1.301956 2 S s
33 1.180424 2 S s 6 -1.095918 1 C s
11 -1.045879 1 C px 10 0.882288 1 C s
Vector 61 Occ=0.000000D+00 E= 9.523553D-01
MO Center= 8.8D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.193538 3 Cl s 10 -1.990638 1 C s
15 -1.772693 1 C px 49 -1.604007 2 S s
99 1.526613 4 H s 11 -1.393503 1 C px
85 -1.391045 3 Cl px 67 1.344036 3 Cl s
13 -0.910273 1 C pz 14 -0.750880 1 C s
Vector 62 Occ=0.000000D+00 E= 9.966559D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.175069 1 C d -2 26 -0.658365 1 C d 1
106 0.545278 4 H py 93 0.529401 3 Cl d -2
60 0.437690 2 S d 0 82 -0.415474 3 Cl py
59 0.309444 2 S d -1 107 0.305509 4 H pz
96 -0.296612 3 Cl d 1 47 0.271098 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048396D+00
MO Center= -7.9D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.214889 2 S s 10 -4.427553 1 C s
11 2.919135 1 C px 13 2.411322 1 C pz
48 1.704696 2 S pz 12 -1.351013 1 C py
45 1.291563 2 S pz 99 1.243838 4 H s
105 -1.108821 4 H px 100 -1.043547 4 H s
Vector 64 Occ=0.000000D+00 E= 1.075759D+00
MO Center= -4.9D-01, -3.3D-01, 5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.183622 1 C d 0 106 -1.165950 4 H py
24 0.836814 1 C d -1 27 0.683364 1 C d 2
107 -0.653260 4 H pz 58 0.419200 2 S d -2
44 0.369035 2 S py 60 0.345717 2 S d 0
59 0.244416 2 S d -1 61 -0.234872 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192797D+00
MO Center= 9.9D-01, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.509830 3 Cl s 84 -3.878872 3 Cl s
11 -3.249245 1 C px 10 -2.655976 1 C s
49 2.648880 2 S s 67 -2.510822 3 Cl s
14 2.402023 1 C s 81 -2.370364 3 Cl px
85 1.930700 3 Cl px 15 1.744210 1 C px
Vector 66 Occ=0.000000D+00 E= 1.282709D+00
MO Center= -6.0D-01, -3.0D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.078751 1 C s 68 -2.852372 3 Cl s
100 -2.394180 4 H s 49 2.102510 2 S s
17 1.801810 1 C pz 84 1.745216 3 Cl s
27 1.728962 1 C d 2 14 -1.637094 1 C s
101 -1.458606 4 H s 78 1.336187 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348743D+00
MO Center= -2.4D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.044773 2 S s 10 4.607423 1 C s
14 -4.501609 1 C s 33 -3.836806 2 S s
13 -2.650969 1 C pz 45 -2.272534 2 S pz
26 -2.012796 1 C d 1 17 1.919933 1 C pz
43 -1.638700 2 S px 12 1.485284 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435543D+00
MO Center= -8.2D-01, -5.2D-01, 9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.686456 1 C s 99 -4.696096 4 H s
100 -2.871792 4 H s 14 -2.838805 1 C s
107 2.175551 4 H pz 49 1.755906 2 S s
105 -1.695962 4 H px 13 1.687060 1 C pz
24 -1.595795 1 C d -1 11 -1.466652 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662180D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825034 2 S py 41 -1.573900 2 S py
47 -1.187821 2 S py 45 1.022529 2 S pz
42 -0.881824 2 S pz 48 -0.665512 2 S pz
51 0.620797 2 S py 38 0.360284 2 S py
52 0.347821 2 S pz 39 0.201860 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.715025D+00
MO Center= -1.2D+00, 3.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.092160 2 S px 49 -1.617439 2 S s
40 -1.538276 2 S px 46 -1.179095 2 S px
14 1.008288 1 C s 10 -0.858416 1 C s
101 0.858403 4 H s 42 0.815526 2 S pz
45 -0.805070 2 S pz 17 -0.763763 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902527D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.336306 2 S s 10 3.174556 1 C s
49 3.124438 2 S s 14 -2.969099 1 C s
45 -2.659224 2 S pz 43 -1.813235 2 S px
13 -1.766741 1 C pz 44 1.489907 2 S py
42 1.355808 2 S pz 11 -1.286854 1 C px
Vector 72 Occ=0.000000D+00 E= 2.116805D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.818241 2 S d -2 58 -0.538239 2 S d -2
56 -0.458445 2 S d 1 55 -0.391311 2 S d 0
79 0.388129 3 Cl py 76 -0.382586 3 Cl py
61 0.301565 2 S d 1 54 -0.276652 2 S d -1
82 -0.257709 3 Cl py 60 0.232553 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.126077D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.355833 1 C s 84 -1.075635 3 Cl s
57 -0.821195 2 S d 2 54 0.559495 2 S d -1
62 0.541508 2 S d 2 59 -0.385817 2 S d -1
15 0.375194 1 C px 56 -0.369968 2 S d 1
85 0.356511 3 Cl px 101 -0.309460 4 H s
Vector 74 Occ=0.000000D+00 E= 2.215693D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.724539 2 S d 0 60 -0.659739 2 S d 0
54 0.512242 2 S d -1 59 -0.466429 2 S d -1
53 0.457915 2 S d -2 58 -0.422881 2 S d -2
57 0.418313 2 S d 2 62 -0.380900 2 S d 2
12 0.368501 1 C py 44 -0.256686 2 S py
Vector 75 Occ=0.000000D+00 E= 2.221723D+00
MO Center= -1.7D-01, 1.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.525739 2 S s 10 -1.019811 1 C s
80 1.021278 3 Cl pz 13 0.986632 1 C pz
77 -0.963418 3 Cl pz 61 -0.811536 2 S d 1
100 -0.769272 4 H s 84 0.726597 3 Cl s
83 -0.715181 3 Cl pz 56 0.687842 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236316D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.809450 3 Cl py 76 1.664478 3 Cl py
82 1.041029 3 Cl py 80 -1.013799 3 Cl pz
77 0.932574 3 Cl pz 70 -0.651543 3 Cl py
83 0.583268 3 Cl pz 86 -0.509296 3 Cl py
71 -0.365047 3 Cl pz 87 -0.285348 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264299D+00
MO Center= -3.1D-01, 8.6D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.618285 2 S s 10 1.566698 1 C s
45 -0.959026 2 S pz 11 -0.889236 1 C px
80 -0.849839 3 Cl pz 84 0.849353 3 Cl s
78 0.839719 3 Cl px 100 -0.831335 4 H s
77 0.770854 3 Cl pz 59 0.730148 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.336109D+00
MO Center= 8.6D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.171095 1 C s 49 -2.799618 2 S s
10 -1.847222 1 C s 33 1.545352 2 S s
80 -0.938253 3 Cl pz 11 0.930333 1 C px
17 -0.909066 1 C pz 45 0.859429 2 S pz
84 -0.817673 3 Cl s 77 0.811196 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.336351D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808164 3 Cl d 0 89 0.571343 3 Cl d -1
95 -0.533139 3 Cl d 0 92 0.466596 3 Cl d 2
94 -0.376910 3 Cl d -1 97 -0.307809 3 Cl d 2
44 0.171630 2 S py 25 0.138505 1 C d 0
24 0.097919 1 C d -1 106 -0.097616 4 H py
Vector 80 Occ=0.000000D+00 E= 2.362948D+00
MO Center= 7.5D-01, -1.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.458431 2 S s 78 1.033769 3 Cl px
75 -0.816663 3 Cl px 11 0.790368 1 C px
10 -0.739301 1 C s 45 0.713998 2 S pz
14 -0.700346 1 C s 89 -0.587987 3 Cl d -1
80 -0.558846 3 Cl pz 68 -0.554037 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.415737D+00
MO Center= 8.9D-01, -1.7D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.788835 3 Cl s 14 -1.432528 1 C s
78 1.338940 3 Cl px 10 1.120400 1 C s
33 -1.087914 2 S s 75 -1.025840 3 Cl px
15 -0.951600 1 C px 81 -0.734259 3 Cl px
68 -0.682901 3 Cl s 80 0.618990 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455777D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959097 3 Cl d -2 93 -0.823081 3 Cl d -2
91 -0.537362 3 Cl d 1 12 -0.461198 1 C py
96 0.461156 3 Cl d 1 23 -0.273643 1 C d -2
13 -0.258400 1 C pz 82 0.237213 3 Cl py
26 0.153316 1 C d 1 16 0.133170 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553145D+00
MO Center= 6.0D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.044962 2 S s 10 -2.714880 1 C s
14 1.867859 1 C s 99 1.495379 4 H s
45 1.367651 2 S pz 11 1.347909 1 C px
13 1.303728 1 C pz 43 0.974494 2 S px
100 -0.775419 4 H s 44 -0.766266 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663250D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427125 1 C py 4 -1.138814 1 C py
9 0.799589 1 C pz 12 -0.802740 1 C py
5 -0.638054 1 C pz 16 0.505295 1 C py
13 -0.449759 1 C pz 51 -0.333544 2 S py
17 0.283107 1 C pz 47 0.274008 2 S py
Vector 85 Occ=0.000000D+00 E= 2.692757D+00
MO Center= 2.8D-01, -2.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.197803 4 H s 68 -1.878707 3 Cl s
10 1.754597 1 C s 13 -1.623336 1 C pz
33 -1.626526 2 S s 11 1.539631 1 C px
78 1.231149 3 Cl px 43 -0.971051 2 S px
12 0.909523 1 C py 75 -0.811973 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.747633D+00
MO Center= -1.6D-01, -4.7D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.795551 1 C s 14 -4.391859 1 C s
99 -4.325348 4 H s 68 -2.098206 3 Cl s
49 1.852368 2 S s 78 1.561111 3 Cl px
13 1.355190 1 C pz 107 1.257900 4 H pz
98 1.240582 4 H s 101 1.062335 4 H s
Vector 87 Occ=0.000000D+00 E= 3.162035D+00
MO Center= -4.4D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685301 1 C d 0 25 -0.507819 1 C d 0
19 0.484500 1 C d -1 18 -0.416317 1 C d -2
22 0.395660 1 C d 2 103 0.391495 4 H py
24 -0.359020 1 C d -1 12 0.304806 1 C py
27 -0.293188 1 C d 2 23 0.247793 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.180098D+00
MO Center= -4.0D-01, -3.4D-01, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.744179 4 H s 10 -1.500785 1 C s
7 1.408727 1 C px 33 1.060722 2 S s
24 0.977999 1 C d -1 78 0.885648 3 Cl px
25 -0.872283 1 C d 0 84 0.809340 3 Cl s
68 -0.804306 3 Cl s 101 -0.805271 4 H s
Vector 89 Occ=0.000000D+00 E= 3.252583D+00
MO Center= -2.8D-01, -3.0D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.614106 3 Cl s 78 -2.058421 3 Cl px
7 -1.843164 1 C px 10 -1.462377 1 C s
11 -1.245937 1 C px 3 1.085938 1 C px
27 -1.081524 1 C d 2 75 0.926011 3 Cl px
97 0.782624 3 Cl d 2 14 0.736632 1 C s
Vector 90 Occ=0.000000D+00 E= 3.285962D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.905785 1 C d -2 23 -0.653767 1 C d -2
21 -0.507492 1 C d 1 20 0.390041 1 C d 0
26 0.366292 1 C d 1 25 -0.330954 1 C d 0
19 0.275756 1 C d -1 24 -0.233982 1 C d -1
22 0.225188 1 C d 2 82 0.192365 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.397711D+00
MO Center= -5.1D-01, -2.3D-01, 4.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.550610 4 H s 9 2.409243 1 C pz
10 1.733316 1 C s 8 -1.349850 1 C py
107 1.292897 4 H pz 5 -1.102731 1 C pz
100 -1.010994 4 H s 49 0.968173 2 S s
14 -0.916772 1 C s 106 -0.724384 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443651D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520712 1 C d 1 33 1.497647 2 S s
10 -1.279588 1 C s 9 1.202803 1 C pz
45 0.997233 2 S pz 99 -0.977850 4 H s
23 0.852023 1 C d -2 21 -0.721747 1 C d 1
8 -0.673906 1 C py 13 0.666912 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.511908D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.716971 1 C s 14 -1.561504 1 C s
49 1.255692 2 S s 33 -1.211114 2 S s
25 0.842818 1 C d 0 22 0.734729 1 C d 2
13 -0.694738 1 C pz 24 -0.680899 1 C d -1
99 -0.661398 4 H s 11 -0.631710 1 C px
Vector 94 Occ=0.000000D+00 E= 3.903725D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028813 4 H py 106 -0.845097 4 H py
104 0.576422 4 H pz 107 -0.473490 4 H pz
12 0.383815 1 C py 20 -0.331808 1 C d 0
25 0.304278 1 C d 0 19 -0.234585 1 C d -1
13 0.215044 1 C pz 24 0.215122 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.988395D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.124945 4 H px 102 1.118076 4 H px
33 1.015591 2 S s 11 0.954033 1 C px
49 0.869538 2 S s 13 0.651246 1 C pz
84 -0.606004 3 Cl s 104 0.425244 4 H pz
15 0.386127 1 C px 10 -0.372963 1 C s
Vector 96 Occ=0.000000D+00 E= 4.710456D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.700908 1 C s 100 -1.353049 4 H s
104 -1.034636 4 H pz 9 -0.654481 1 C pz
103 0.579686 4 H py 107 0.535315 4 H pz
19 0.516343 1 C d -1 102 0.500516 4 H px
84 0.478082 3 Cl s 21 -0.452240 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.913174D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030687 2 S s 30 -2.555974 2 S s
32 -1.937699 2 S s 49 1.796114 2 S s
14 -1.570689 1 C s 10 1.175192 1 C s
17 1.024672 1 C pz 45 -0.666392 2 S pz
16 -0.574103 1 C py 43 -0.478840 2 S px
Vector 98 Occ=0.000000D+00 E= 9.743862D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200084 3 Cl s 65 -2.677039 3 Cl s
67 -2.093103 3 Cl s 84 -2.007002 3 Cl s
68 1.846545 3 Cl s 14 1.275150 1 C s
10 -0.902106 1 C s 15 0.802742 1 C px
85 0.787009 3 Cl px 49 0.555349 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728339D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057238 2 S py
41 -0.829736 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523156 2 S py
42 -0.464884 2 S pz 47 -0.299688 2 S py
45 0.293114 2 S pz 48 -0.167909 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732014D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.138977 2 S px 34 -1.000232 2 S px
40 -0.798575 2 S px 39 -0.680099 2 S pz
36 0.597239 2 S pz 43 0.539030 2 S px
42 0.476725 2 S pz 38 0.381047 2 S py
35 -0.334622 2 S py 45 -0.308138 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757432D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161289 1 C s 14 -1.128231 1 C s
33 -1.101039 2 S s 49 1.066870 2 S s
39 -1.015959 2 S pz 36 0.875348 2 S pz
45 -0.841690 2 S pz 42 0.808180 2 S pz
37 -0.796639 2 S px 34 0.686491 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355462D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202332 1 C s 1 2.025988 1 C s
99 -0.691678 4 H s 6 0.667510 1 C s
49 -0.531472 2 S s 14 0.453933 1 C s
17 -0.255664 1 C pz 72 -0.248814 3 Cl px
69 -0.241021 3 Cl px 107 0.234822 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579674D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003122 3 Cl py 70 2.974224 3 Cl py
76 -2.113930 3 Cl py 74 1.682588 3 Cl pz
71 1.666397 3 Cl pz 77 -1.184392 3 Cl pz
79 1.104951 3 Cl py 80 0.619082 3 Cl pz
82 -0.525972 3 Cl py 83 -0.294691 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594984D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999077 3 Cl pz 71 2.974386 3 Cl pz
77 -2.136265 3 Cl pz 73 -1.680322 3 Cl py
70 -1.666488 3 Cl py 76 1.196906 3 Cl py
80 1.161797 3 Cl pz 49 0.783129 2 S s
79 -0.650931 3 Cl py 14 -0.588260 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691677D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.521952 3 Cl px 72 3.518670 3 Cl px
75 -2.717467 3 Cl px 78 1.931943 3 Cl px
10 1.487766 1 C s 68 -1.281795 3 Cl s
14 -1.166377 1 C s 84 0.769049 3 Cl s
11 0.703675 1 C px 49 0.477913 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890784D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880769 2 S s 28 -1.538686 2 S s
30 -1.366007 2 S s 31 0.912928 2 S s
32 -0.416237 2 S s 49 0.375737 2 S s
14 -0.333167 1 C s 10 0.221475 1 C s
17 0.218784 1 C pz 16 -0.122580 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157390D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918707 3 Cl s 63 -1.542475 3 Cl s
65 -1.457349 3 Cl s 66 0.998135 3 Cl s
67 -0.474297 3 Cl s 84 -0.460815 3 Cl s
68 0.415030 3 Cl s 14 0.283012 1 C s
10 -0.195671 1 C s 15 0.187858 1 C px
center of mass
--------------
x = 0.02088180 y = -0.02706485 z = 0.04830584
moments of inertia (a.u.)
------------------
153.475779384471 105.127887209125 -187.635551655622
105.127887209125 527.610409931299 65.445116979458
-187.635551655622 65.445116979458 447.469524537172
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.103708 0.556553 0.556553 -1.216813
1 0 1 0 -0.219210 0.625914 0.625914 -1.471038
1 0 0 1 0.391251 -1.117141 -1.117141 2.625532
2 2 0 0 -24.107794 -113.900840 -113.900840 203.693886
2 1 1 0 0.209535 25.501940 25.501940 -50.794344
2 1 0 1 -0.373985 -45.516667 -45.516667 90.659350
2 0 2 0 -23.300822 -21.225522 -21.225522 19.150221
2 0 1 1 -0.327111 16.926373 16.926373 -34.179857
2 0 0 2 -22.900262 -41.952721 -41.952721 61.005180
Line search:
step= 1.00 grad=-4.8D-06 hess= 2.1D-06 energy= -897.140134 mode=accept
new step= 1.00 predicted energy= -897.140134
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.41392316 -0.24609731 0.43923853
2 S 16.0000 -1.25008315 0.41983210 -0.74932861
3 Cl 17.0000 1.33475219 -0.31108729 0.55523859
4 H 1.0000 -0.84982788 -0.73068551 1.30414249
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.0683930338
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2168134951 -1.4710375776 2.6255321959
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 51.6
Time prior to 1st pass: 51.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1401340519 -1.02D+03 1.60D-06 1.14D-08 52.2
d= 0,ls=0.0,diis 2 -897.1401340485 3.38D-09 1.01D-06 3.71D-08 52.8
Total DFT energy = -897.140134048486
One electron energy = -1477.687052694504
Coulomb energy = 519.184078114918
Exchange-Corr. energy = -59.705552502704
Nuclear repulsion energy = 121.068393033804
Numeric. integr. density = 39.999999959290
Total iterative time = 1.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015829D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886554D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030661D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463620 1 C s
Vector 4 Occ=2.000000D+00 E=-9.496830D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610299 3 Cl s 65 0.497680 3 Cl s
64 -0.326965 3 Cl s 63 -0.121799 3 Cl s
67 0.059995 3 Cl s 84 0.030847 3 Cl s
68 -0.028700 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952771D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592807 2 S s 30 0.517251 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.055043 2 S s 49 -0.026074 2 S s
Vector 6 Occ=2.000000D+00 E=-7.260910D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229204 3 Cl px 72 0.332387 3 Cl px
71 0.089156 3 Cl pz 75 0.052859 3 Cl px
70 -0.049951 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.252771D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076453 3 Cl py 71 0.603115 3 Cl pz
73 0.290999 3 Cl py 74 0.163041 3 Cl pz
76 0.045615 3 Cl py 77 0.025557 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.250894D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072836 3 Cl pz 70 -0.601089 3 Cl py
74 0.290008 3 Cl pz 73 -0.162485 3 Cl py
69 -0.102237 3 Cl px 77 0.045269 3 Cl pz
72 -0.027637 3 Cl px 76 -0.025363 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.914964D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508460 2 S pz 37 0.400069 2 S px
38 -0.284885 2 S py 36 0.271728 2 S pz
34 0.213792 2 S px 35 -0.152246 2 S py
42 0.044428 2 S pz 40 0.034901 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914741D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617149 2 S py 39 0.345781 2 S pz
35 0.329587 2 S py 36 0.184663 2 S pz
41 0.052256 2 S py 42 0.029278 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.906477D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583249 2 S px 39 -0.349240 2 S pz
34 0.311857 2 S px 38 0.195673 2 S py
36 -0.186743 2 S pz 35 0.104629 2 S py
40 0.048733 2 S px 42 -0.029207 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.039326D-01
MO Center= 5.4D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.475609 3 Cl s 68 0.432937 3 Cl s
66 -0.314607 3 Cl s 6 0.287073 1 C s
32 0.172776 2 S s 65 -0.169550 3 Cl s
84 -0.122298 3 Cl s 2 -0.105744 1 C s
31 -0.098571 2 S s 33 0.094758 2 S s
Vector 13 Occ=2.000000D+00 E=-7.935582D-01
MO Center= -3.6D-01, 1.6D-02, -2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461222 2 S s 67 -0.343634 3 Cl s
68 -0.318900 3 Cl s 33 0.259049 2 S s
31 -0.256442 2 S s 6 0.231443 1 C s
66 0.221532 3 Cl s 30 -0.152833 2 S s
10 0.129726 1 C s 65 0.119882 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.117476D-01
MO Center= -3.3D-01, -2.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371178 2 S s 6 -0.297631 1 C s
33 0.271702 2 S s 68 0.226034 3 Cl s
10 -0.218581 1 C s 67 0.205476 3 Cl s
31 -0.199084 2 S s 99 -0.187390 4 H s
78 0.148016 3 Cl px 9 -0.140250 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.856569D-01
MO Center= 2.1D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.316419 3 Cl px 7 -0.210278 1 C px
69 -0.200097 3 Cl px 68 0.160382 3 Cl s
99 0.160536 4 H s 75 0.145430 3 Cl px
9 0.142170 1 C pz 43 -0.139498 2 S px
3 -0.135140 1 C px 67 0.131928 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.374279D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325260 2 S s 32 0.281437 2 S s
45 -0.265453 2 S pz 78 -0.210782 3 Cl px
43 -0.164761 2 S px 7 0.157383 1 C px
9 0.154686 1 C pz 31 -0.153591 2 S s
42 -0.154123 2 S pz 44 0.148728 2 S py
Vector 17 Occ=2.000000D+00 E=-3.999703D-01
MO Center= 3.9D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.354104 3 Cl py 70 -0.219001 3 Cl py
8 0.197710 1 C py 80 0.198397 3 Cl pz
82 0.192414 3 Cl py 44 0.177178 2 S py
76 0.162233 3 Cl py 12 0.149332 1 C py
4 0.124002 1 C py 71 -0.122701 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.370192D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468787 3 Cl pz 83 0.307695 3 Cl pz
71 -0.290385 3 Cl pz 79 -0.262652 3 Cl py
77 0.221135 3 Cl pz 82 -0.172395 3 Cl py
70 0.162697 3 Cl py 76 -0.123898 3 Cl py
49 -0.106649 2 S s 45 0.093344 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.116802D-01
MO Center= -9.7D-02, 2.3D-02, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.340123 2 S py 79 -0.330179 3 Cl py
82 -0.230673 3 Cl py 70 0.202072 3 Cl py
45 0.190564 2 S pz 80 -0.184992 3 Cl pz
41 0.172183 2 S py 47 0.169706 2 S py
76 -0.154251 3 Cl py 8 0.133123 1 C py
Vector 20 Occ=2.000000D+00 E=-2.625403D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.459177 2 S px 46 0.287125 2 S px
45 -0.265201 2 S pz 40 0.231223 2 S px
78 0.161329 3 Cl px 48 -0.159703 2 S pz
37 -0.158505 2 S px 44 0.148587 2 S py
42 -0.132073 2 S pz 81 0.115178 3 Cl px
Vector 21 Occ=0.000000D+00 E=-1.119509D-01
MO Center= -6.5D-01, 6.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372970 1 C py 44 -0.355565 2 S py
47 -0.328647 2 S py 8 0.289575 1 C py
16 0.222905 1 C py 13 0.208967 1 C pz
45 -0.199216 2 S pz 4 0.189907 1 C py
48 -0.184134 2 S pz 9 0.162243 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.697597D-02
MO Center= 1.0D-01, -4.0D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.728633 1 C s 84 -1.729525 3 Cl s
101 -1.174761 4 H s 49 -1.092226 2 S s
10 0.793801 1 C s 85 0.793961 3 Cl px
15 0.537941 1 C px 81 0.423308 3 Cl px
50 -0.393470 2 S px 6 0.330738 1 C s
Vector 23 Occ=0.000000D+00 E=-3.527316D-03
MO Center= -9.7D-02, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.509251 4 H s 84 -2.191727 3 Cl s
15 1.607969 1 C px 85 0.979624 3 Cl px
17 -0.813695 1 C pz 14 0.664239 1 C s
16 0.455898 1 C py 50 -0.456328 2 S px
68 -0.238977 3 Cl s 100 0.228035 4 H s
Vector 24 Occ=0.000000D+00 E= 3.028368D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.132129 3 Cl s 49 0.979908 2 S s
52 -0.896968 2 S pz 15 -0.711825 1 C px
101 -0.685103 4 H s 17 0.583805 1 C pz
50 -0.512429 2 S px 85 -0.511028 3 Cl px
51 0.502552 2 S py 33 -0.436906 2 S s
Vector 25 Occ=0.000000D+00 E= 3.436381D-02
MO Center= 2.5D-01, 5.6D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.853464 2 S s 101 -2.898063 4 H s
17 2.535038 1 C pz 84 -1.598850 3 Cl s
50 1.522955 2 S px 15 1.420734 1 C px
16 -1.420328 1 C py 85 1.139018 3 Cl px
52 1.007535 2 S pz 100 -0.636336 4 H s
Vector 26 Occ=0.000000D+00 E= 4.871898D-02
MO Center= -6.4D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.033469 2 S py 47 -0.612179 2 S py
52 0.579029 2 S pz 48 -0.342992 2 S pz
86 0.316284 3 Cl py 82 -0.226421 3 Cl py
16 0.222896 1 C py 87 0.177208 3 Cl pz
83 -0.126859 3 Cl pz 17 0.124881 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.945441D-02
MO Center= -1.1D+00, -5.8D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.987877 2 S s 14 -4.615603 1 C s
101 -2.515137 4 H s 52 2.424004 2 S pz
17 2.218815 1 C pz 51 -1.358119 2 S py
16 -1.243156 1 C py 87 -0.733148 3 Cl pz
50 0.640187 2 S px 46 0.540720 2 S px
Vector 28 Occ=0.000000D+00 E= 8.445682D-02
MO Center= -2.7D-01, -1.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.845340 1 C s 84 -3.901578 3 Cl s
15 2.996643 1 C px 101 -1.714701 4 H s
50 -1.287267 2 S px 49 0.940836 2 S s
52 0.938182 2 S pz 87 0.867186 3 Cl pz
85 0.588889 3 Cl px 51 -0.525641 2 S py
Vector 29 Occ=0.000000D+00 E= 8.467461D-02
MO Center= 2.9D-01, -3.5D-02, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323554 2 S py 86 -1.159480 3 Cl py
52 0.741558 2 S pz 87 -0.649637 3 Cl pz
47 -0.457532 2 S py 82 0.454335 3 Cl py
16 -0.371260 1 C py 48 -0.256345 2 S pz
83 0.254556 3 Cl pz 17 -0.208008 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.090660D-02
MO Center= 9.1D-01, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.688148 3 Cl s 49 -1.332537 2 S s
50 -1.298979 2 S px 85 1.093578 3 Cl px
81 -1.005181 3 Cl px 15 -0.759398 1 C px
10 -0.749250 1 C s 46 0.727819 2 S px
17 -0.644927 1 C pz 100 0.636582 4 H s
Vector 31 Occ=0.000000D+00 E= 1.050790D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.537817 1 C py 86 -1.539504 3 Cl py
17 1.421880 1 C pz 51 -1.427668 2 S py
87 -0.862553 3 Cl pz 52 -0.799896 2 S pz
12 -0.381869 1 C py 82 0.328567 3 Cl py
13 -0.213954 1 C pz 83 0.184090 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.107759D-01
MO Center= 6.1D-02, -2.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.353325 2 S s 17 3.610339 1 C pz
15 3.247393 1 C px 101 -2.363403 4 H s
16 -2.022796 1 C py 84 -1.970023 3 Cl s
87 -1.732279 3 Cl pz 14 -1.524693 1 C s
86 0.970562 3 Cl py 33 0.874231 2 S s
Vector 33 Occ=0.000000D+00 E= 1.183668D-01
MO Center= -4.8D-01, -1.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.941076 1 C s 49 -10.587278 2 S s
101 3.955975 4 H s 84 -3.919756 3 Cl s
17 -3.840885 1 C pz 16 2.151971 1 C py
50 -1.984211 2 S px 48 -1.221672 2 S pz
10 1.185801 1 C s 100 -1.104372 4 H s
Vector 34 Occ=0.000000D+00 E= 1.291030D-01
MO Center= -1.2D+00, -6.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.742689 1 C s 101 -6.502959 4 H s
49 -3.788975 2 S s 15 -2.963732 1 C px
17 2.207900 1 C pz 16 -1.237042 1 C py
48 -0.998047 2 S pz 52 -0.999138 2 S pz
100 -0.807276 4 H s 33 -0.801356 2 S s
Vector 35 Occ=0.000000D+00 E= 1.452216D-01
MO Center= -8.7D-01, 3.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.980733 1 C s 49 -13.563132 2 S s
84 -9.409195 3 Cl s 52 -4.056755 2 S pz
50 -3.240638 2 S px 17 -3.190873 1 C pz
85 3.182630 3 Cl px 51 2.272915 2 S py
16 1.787785 1 C py 15 1.686337 1 C px
Vector 36 Occ=0.000000D+00 E= 1.715931D-01
MO Center= -1.5D-01, -2.6D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.202976 2 S s 84 -9.650858 3 Cl s
14 -8.648123 1 C s 17 8.674794 1 C pz
15 6.718291 1 C px 52 5.234308 2 S pz
101 -5.257187 4 H s 16 -4.860301 1 C py
85 3.177492 3 Cl px 50 3.106296 2 S px
Vector 37 Occ=0.000000D+00 E= 1.933851D-01
MO Center= -3.2D-01, -3.7D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.713070 3 Cl s 14 10.069559 1 C s
49 -7.587768 2 S s 17 -6.278553 1 C pz
101 5.719460 4 H s 15 5.365531 1 C px
100 3.842999 4 H s 16 3.517749 1 C py
85 3.068746 3 Cl px 50 -1.615660 2 S px
Vector 38 Occ=0.000000D+00 E= 3.095980D-01
MO Center= -1.1D+00, 4.3D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221377 2 S py 51 -1.587413 2 S py
48 1.244595 2 S pz 52 -0.889397 2 S pz
44 -0.732456 2 S py 45 -0.410381 2 S pz
60 -0.161993 2 S d 0 12 -0.144656 1 C py
93 -0.135160 3 Cl d -2 86 0.123592 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.194081D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.994283 2 S s 14 -3.919992 1 C s
17 3.793321 1 C pz 48 2.461036 2 S pz
16 -2.125318 1 C py 101 -1.743933 4 H s
47 -1.378870 2 S py 15 1.304193 1 C px
100 -1.260901 4 H s 46 0.924586 2 S px
Vector 40 Occ=0.000000D+00 E= 3.263248D-01
MO Center= -1.4D+00, 3.7D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.275360 2 S s 46 2.692270 2 S px
15 1.914512 1 C px 50 -1.742650 2 S px
84 -1.704382 3 Cl s 52 1.223359 2 S pz
17 1.146954 1 C pz 101 -1.082446 4 H s
14 -1.020307 1 C s 43 -0.830985 2 S px
Vector 41 Occ=0.000000D+00 E= 3.534619D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.639482 2 S py 58 -0.455880 2 S d -2
48 0.358293 2 S pz 51 -0.287690 2 S py
61 0.255421 2 S d 1 60 0.248231 2 S d 0
93 0.247934 3 Cl d -2 16 -0.239219 1 C py
23 -0.236574 1 C d -2 44 -0.226492 2 S py
Vector 42 Occ=0.000000D+00 E= 3.730803D-01
MO Center= 5.3D-02, 9.8D-03, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.630600 2 S py 82 0.484547 3 Cl py
51 -0.479074 2 S py 86 -0.477156 3 Cl py
16 0.372024 1 C py 48 0.353306 2 S pz
44 -0.335652 2 S py 58 0.313531 2 S d -2
93 0.283728 3 Cl d -2 95 -0.280230 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.772436D-01
MO Center= 4.5D-01, -1.8D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.291271 1 C px 101 2.059832 4 H s
100 1.926532 4 H s 81 1.901424 3 Cl px
17 -1.687214 1 C pz 14 -1.392778 1 C s
84 -1.362465 3 Cl s 46 -1.318508 2 S px
85 -1.214162 3 Cl px 16 0.945316 1 C py
Vector 44 Occ=0.000000D+00 E= 3.844128D-01
MO Center= -5.2D-01, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.308860 1 C s 84 -2.575526 3 Cl s
101 -2.553799 4 H s 17 2.338851 1 C pz
100 -1.635491 4 H s 49 1.571475 2 S s
16 -1.310409 1 C py 85 1.287935 3 Cl px
11 -1.274621 1 C px 81 -1.134193 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.051950D-01
MO Center= 3.4D-01, -2.8D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.649093 1 C pz 49 3.589171 2 S s
101 -3.088063 4 H s 100 -2.264018 4 H s
10 2.135044 1 C s 16 -2.044513 1 C py
87 -1.451595 3 Cl pz 84 1.345621 3 Cl s
48 -1.324877 2 S pz 33 -1.185313 2 S s
Vector 46 Occ=0.000000D+00 E= 4.262394D-01
MO Center= 7.5D-01, -1.8D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.198713 3 Cl py 86 -0.907941 3 Cl py
83 0.671617 3 Cl pz 87 -0.508703 3 Cl pz
79 -0.493585 3 Cl py 95 0.353533 3 Cl d 0
58 0.316150 2 S d -2 80 -0.276547 3 Cl pz
94 0.249945 3 Cl d -1 93 0.236440 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.308230D-01
MO Center= 7.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.436785 1 C s 100 -2.334098 4 H s
81 2.141103 3 Cl px 84 -1.596227 3 Cl s
49 -1.522836 2 S s 11 1.430448 1 C px
101 -1.420790 4 H s 10 1.073063 1 C s
13 1.060586 1 C pz 68 -0.931495 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476843D-01
MO Center= 4.2D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.872992 2 S s 14 -1.502572 1 C s
100 -1.489098 4 H s 17 1.041479 1 C pz
13 1.027668 1 C pz 46 0.867664 2 S px
101 -0.834946 4 H s 11 0.674923 1 C px
10 0.597976 1 C s 81 0.600671 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.668636D-01
MO Center= 6.6D-01, -8.3D-02, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329616 3 Cl py 86 -0.921917 3 Cl py
83 0.744959 3 Cl pz 47 -0.707737 2 S py
79 -0.601637 3 Cl py 87 -0.516532 3 Cl pz
51 0.418769 2 S py 48 -0.396531 2 S pz
95 -0.370622 3 Cl d 0 80 -0.337086 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.733199D-01
MO Center= 4.3D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.125745 2 S s 14 -9.160778 1 C s
17 4.905059 1 C pz 101 -3.955395 4 H s
84 2.818216 3 Cl s 16 -2.748207 1 C py
52 2.068881 2 S pz 50 1.783507 2 S px
83 -1.650015 3 Cl pz 51 -1.159148 2 S py
Vector 51 Occ=0.000000D+00 E= 4.812382D-01
MO Center= 1.8D-01, -1.5D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.853782 3 Cl py 83 0.478363 3 Cl pz
12 0.469916 1 C py 79 -0.461008 3 Cl py
16 -0.432525 1 C py 8 -0.422894 1 C py
51 0.386753 2 S py 86 -0.380816 3 Cl py
93 -0.327969 3 Cl d -2 60 0.320053 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.142731D-01
MO Center= -3.9D-01, -4.1D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.742395 4 H s 84 3.582842 3 Cl s
11 -2.804011 1 C px 15 -1.692153 1 C px
81 -1.415962 3 Cl px 10 1.317550 1 C s
33 -1.323965 2 S s 13 0.975749 1 C pz
68 0.841841 3 Cl s 85 -0.730449 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.556529D-01
MO Center= -5.5D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.470988 1 C py 16 -1.254517 1 C py
13 0.824163 1 C pz 51 0.794784 2 S py
17 -0.702880 1 C pz 8 -0.685042 1 C py
86 0.682011 3 Cl py 82 -0.654210 3 Cl py
47 -0.577637 2 S py 52 0.445302 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.991929D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.258429 2 S s 14 -3.818374 1 C s
13 3.306721 1 C pz 100 -3.176237 4 H s
49 2.536792 2 S s 10 2.414397 1 C s
12 -1.852688 1 C py 17 1.555076 1 C pz
99 -1.419372 4 H s 32 -1.244258 2 S s
Vector 55 Occ=0.000000D+00 E= 6.410841D-01
MO Center= -3.6D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.099512 1 C s 49 -2.356819 2 S s
11 2.017301 1 C px 10 -1.582283 1 C s
17 -1.024503 1 C pz 52 -0.941201 2 S pz
48 0.868259 2 S pz 33 0.834901 2 S s
83 -0.828863 3 Cl pz 84 -0.813084 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.798690D-01
MO Center= -3.4D-01, 2.7D-02, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.649187 2 S s 10 6.039635 1 C s
14 -5.804222 1 C s 33 -4.289084 2 S s
84 -3.049483 3 Cl s 15 2.594036 1 C px
52 2.385807 2 S pz 99 -1.588424 4 H s
11 -1.502562 1 C px 48 -1.448884 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.328069D-01
MO Center= 4.4D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.855356 1 C s 84 -4.972317 3 Cl s
10 -2.834721 1 C s 15 1.879636 1 C px
49 -1.563848 2 S s 99 1.547537 4 H s
13 -1.451568 1 C pz 85 1.294075 3 Cl px
6 0.978172 1 C s 68 0.934302 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.931861D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.582979 1 C py 13 0.886939 1 C pz
47 -0.708077 2 S py 106 -0.708166 4 H py
82 -0.677172 3 Cl py 51 0.504155 2 S py
16 -0.494104 1 C py 93 0.457922 3 Cl d -2
48 -0.396716 2 S pz 107 -0.396772 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.105034D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.374112 2 S s 14 -3.620180 1 C s
10 3.202198 1 C s 33 -3.191597 2 S s
13 -3.139932 1 C pz 17 2.359142 1 C pz
101 -1.810292 4 H s 12 1.759255 1 C py
99 1.719397 4 H s 50 1.549117 2 S px
Vector 60 Occ=0.000000D+00 E= 8.856411D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.287864 2 S s 14 -4.153865 1 C s
17 2.504115 1 C pz 16 -1.403003 1 C py
15 1.377013 1 C px 32 -1.301969 2 S s
33 1.180509 2 S s 6 -1.095912 1 C s
11 -1.045814 1 C px 10 0.882240 1 C s
Vector 61 Occ=0.000000D+00 E= 9.523519D-01
MO Center= 8.8D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.193475 3 Cl s 10 -1.990724 1 C s
15 -1.772661 1 C px 49 -1.603927 2 S s
99 1.526643 4 H s 11 -1.393549 1 C px
85 -1.391012 3 Cl px 67 1.343994 3 Cl s
13 -0.910281 1 C pz 14 -0.750861 1 C s
Vector 62 Occ=0.000000D+00 E= 9.966515D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.175067 1 C d -2 26 -0.658365 1 C d 1
106 0.545278 4 H py 93 0.529408 3 Cl d -2
60 0.437685 2 S d 0 82 -0.415480 3 Cl py
59 0.309440 2 S d -1 107 0.305509 4 H pz
96 -0.296616 3 Cl d 1 47 0.271094 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048390D+00
MO Center= -7.9D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.214900 2 S s 10 -4.427586 1 C s
11 2.919157 1 C px 13 2.411337 1 C pz
48 1.704700 2 S pz 12 -1.351022 1 C py
45 1.291567 2 S pz 99 1.243843 4 H s
105 -1.108819 4 H px 100 -1.043543 4 H s
Vector 64 Occ=0.000000D+00 E= 1.075753D+00
MO Center= -4.9D-01, -3.3D-01, 5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.183620 1 C d 0 106 -1.165952 4 H py
24 0.836813 1 C d -1 27 0.683363 1 C d 2
107 -0.653261 4 H pz 58 0.419198 2 S d -2
44 0.369032 2 S py 60 0.345717 2 S d 0
59 0.244416 2 S d -1 61 -0.234871 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192798D+00
MO Center= 9.9D-01, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.509784 3 Cl s 84 -3.878908 3 Cl s
11 -3.249226 1 C px 10 -2.655777 1 C s
49 2.649020 2 S s 67 -2.510834 3 Cl s
14 2.401936 1 C s 81 -2.370333 3 Cl px
85 1.930702 3 Cl px 15 1.744234 1 C px
Vector 66 Occ=0.000000D+00 E= 1.282704D+00
MO Center= -6.0D-01, -3.0D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.078715 1 C s 68 -2.852461 3 Cl s
100 -2.394174 4 H s 49 2.102400 2 S s
17 1.801760 1 C pz 84 1.745285 3 Cl s
27 1.728977 1 C d 2 14 -1.637076 1 C s
101 -1.458574 4 H s 78 1.336203 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348738D+00
MO Center= -2.4D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.044777 2 S s 10 4.607482 1 C s
14 -4.501653 1 C s 33 -3.836799 2 S s
13 -2.650959 1 C pz 45 -2.272535 2 S pz
26 -2.012803 1 C d 1 17 1.919939 1 C pz
43 -1.638681 2 S px 12 1.485278 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435537D+00
MO Center= -8.2D-01, -5.2D-01, 9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.686498 1 C s 99 -4.696083 4 H s
100 -2.871808 4 H s 14 -2.838842 1 C s
107 2.175550 4 H pz 49 1.755926 2 S s
105 -1.695967 4 H px 13 1.687059 1 C pz
24 -1.595795 1 C d -1 11 -1.466642 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662172D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825037 2 S py 41 -1.573900 2 S py
47 -1.187824 2 S py 45 1.022531 2 S pz
42 -0.881824 2 S pz 48 -0.665514 2 S pz
51 0.620799 2 S py 38 0.360283 2 S py
52 0.347822 2 S pz 39 0.201859 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.715017D+00
MO Center= -1.2D+00, 3.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.092166 2 S px 49 -1.617463 2 S s
40 -1.538275 2 S px 46 -1.179099 2 S px
14 1.008329 1 C s 10 -0.858444 1 C s
101 0.858409 4 H s 42 0.815526 2 S pz
45 -0.805068 2 S pz 17 -0.763776 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902519D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.336312 2 S s 10 3.174567 1 C s
49 3.124449 2 S s 14 -2.969118 1 C s
45 -2.659224 2 S pz 43 -1.813239 2 S px
13 -1.766750 1 C pz 44 1.489908 2 S py
42 1.355807 2 S pz 11 -1.286848 1 C px
Vector 72 Occ=0.000000D+00 E= 2.116796D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.818247 2 S d -2 58 -0.538245 2 S d -2
56 -0.458449 2 S d 1 55 -0.391310 2 S d 0
79 0.388079 3 Cl py 76 -0.382541 3 Cl py
61 0.301568 2 S d 1 54 -0.276652 2 S d -1
82 -0.257681 3 Cl py 60 0.232554 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.126068D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.355878 1 C s 84 -1.075682 3 Cl s
57 -0.821196 2 S d 2 54 0.559495 2 S d -1
62 0.541510 2 S d 2 59 -0.385817 2 S d -1
15 0.375219 1 C px 56 -0.369977 2 S d 1
85 0.356519 3 Cl px 101 -0.309444 4 H s
Vector 74 Occ=0.000000D+00 E= 2.215683D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.724539 2 S d 0 60 -0.659740 2 S d 0
54 0.512243 2 S d -1 59 -0.466430 2 S d -1
53 0.457919 2 S d -2 58 -0.422886 2 S d -2
57 0.418313 2 S d 2 62 -0.380901 2 S d 2
12 0.368506 1 C py 44 -0.256684 2 S py
Vector 75 Occ=0.000000D+00 E= 2.221719D+00
MO Center= -1.7D-01, 1.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.525765 2 S s 10 -1.019834 1 C s
80 1.021182 3 Cl pz 13 0.986651 1 C pz
77 -0.963338 3 Cl pz 61 -0.811558 2 S d 1
100 -0.769326 4 H s 84 0.726572 3 Cl s
83 -0.715125 3 Cl pz 56 0.687858 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236321D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.809462 3 Cl py 76 1.664491 3 Cl py
82 1.041031 3 Cl py 80 -1.013806 3 Cl pz
77 0.932582 3 Cl pz 70 -0.651549 3 Cl py
83 0.583269 3 Cl pz 86 -0.509297 3 Cl py
71 -0.365050 3 Cl pz 87 -0.285349 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264295D+00
MO Center= -3.1D-01, 8.6D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.618529 2 S s 10 1.566877 1 C s
45 -0.959149 2 S pz 11 -0.889355 1 C px
80 -0.849838 3 Cl pz 84 0.849282 3 Cl s
78 0.839598 3 Cl px 100 -0.831293 4 H s
77 0.770859 3 Cl pz 59 0.730206 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.336111D+00
MO Center= 8.6D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.171050 1 C s 49 -2.799630 2 S s
10 -1.847242 1 C s 33 1.545444 2 S s
80 -0.938359 3 Cl pz 11 0.930387 1 C px
17 -0.909048 1 C pz 45 0.859463 2 S pz
84 -0.817591 3 Cl s 77 0.811290 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.336358D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808164 3 Cl d 0 89 0.571343 3 Cl d -1
95 -0.533138 3 Cl d 0 92 0.466596 3 Cl d 2
94 -0.376909 3 Cl d -1 97 -0.307809 3 Cl d 2
44 0.171629 2 S py 25 0.138502 1 C d 0
24 0.097917 1 C d -1 106 -0.097615 4 H py
Vector 80 Occ=0.000000D+00 E= 2.362952D+00
MO Center= 7.5D-01, -1.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.458251 2 S s 78 1.033746 3 Cl px
75 -0.816646 3 Cl px 11 0.790253 1 C px
10 -0.739101 1 C s 45 0.713890 2 S pz
14 -0.700539 1 C s 89 -0.588055 3 Cl d -1
80 -0.558872 3 Cl pz 68 -0.554000 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.415742D+00
MO Center= 8.9D-01, -1.7D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.788865 3 Cl s 14 -1.432557 1 C s
78 1.339013 3 Cl px 10 1.120437 1 C s
33 -1.087928 2 S s 75 -1.025906 3 Cl px
15 -0.951628 1 C px 81 -0.734292 3 Cl px
68 -0.682914 3 Cl s 80 0.618999 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455783D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959099 3 Cl d -2 93 -0.823080 3 Cl d -2
91 -0.537364 3 Cl d 1 12 -0.461199 1 C py
96 0.461155 3 Cl d 1 23 -0.273640 1 C d -2
13 -0.258400 1 C pz 82 0.237230 3 Cl py
26 0.153315 1 C d 1 16 0.133173 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553147D+00
MO Center= 6.0D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.044891 2 S s 10 -2.714902 1 C s
14 1.867873 1 C s 99 1.495459 4 H s
45 1.367619 2 S pz 11 1.347881 1 C px
13 1.303673 1 C pz 43 0.974464 2 S px
100 -0.775420 4 H s 44 -0.766248 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663238D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427125 1 C py 4 -1.138813 1 C py
9 0.799589 1 C pz 12 -0.802740 1 C py
5 -0.638054 1 C pz 16 0.505296 1 C py
13 -0.449759 1 C pz 51 -0.333545 2 S py
17 0.283108 1 C pz 47 0.274008 2 S py
Vector 85 Occ=0.000000D+00 E= 2.692755D+00
MO Center= 2.8D-01, -2.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.197925 4 H s 68 -1.878616 3 Cl s
10 1.754403 1 C s 13 -1.623373 1 C pz
33 -1.626495 2 S s 11 1.539596 1 C px
78 1.231068 3 Cl px 43 -0.971039 2 S px
12 0.909544 1 C py 75 -0.811922 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.747629D+00
MO Center= -1.6D-01, -4.7D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.795552 1 C s 14 -4.391808 1 C s
99 -4.325255 4 H s 68 -2.098247 3 Cl s
49 1.852385 2 S s 78 1.561133 3 Cl px
13 1.355161 1 C pz 107 1.257880 4 H pz
98 1.240545 4 H s 101 1.062302 4 H s
Vector 87 Occ=0.000000D+00 E= 3.162024D+00
MO Center= -4.4D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685303 1 C d 0 25 -0.507821 1 C d 0
19 0.484501 1 C d -1 18 -0.416316 1 C d -2
22 0.395660 1 C d 2 103 0.391492 4 H py
24 -0.359022 1 C d -1 12 0.304805 1 C py
27 -0.293189 1 C d 2 23 0.247793 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.180088D+00
MO Center= -4.0D-01, -3.4D-01, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.744194 4 H s 10 -1.500797 1 C s
7 1.408719 1 C px 33 1.060721 2 S s
24 0.978000 1 C d -1 78 0.885646 3 Cl px
25 -0.872281 1 C d 0 84 0.809339 3 Cl s
68 -0.804297 3 Cl s 101 -0.805276 4 H s
Vector 89 Occ=0.000000D+00 E= 3.252574D+00
MO Center= -2.8D-01, -3.0D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.614126 3 Cl s 78 -2.058442 3 Cl px
7 -1.843163 1 C px 10 -1.462415 1 C s
11 -1.245948 1 C px 3 1.085936 1 C px
27 -1.081534 1 C d 2 75 0.926023 3 Cl px
97 0.782629 3 Cl d 2 14 0.736657 1 C s
Vector 90 Occ=0.000000D+00 E= 3.285950D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.905786 1 C d -2 23 -0.653769 1 C d -2
21 -0.507492 1 C d 1 20 0.390040 1 C d 0
26 0.366293 1 C d 1 25 -0.330954 1 C d 0
19 0.275755 1 C d -1 24 -0.233982 1 C d -1
22 0.225188 1 C d 2 82 0.192366 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.397698D+00
MO Center= -5.1D-01, -2.3D-01, 4.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.550619 4 H s 9 2.409256 1 C pz
10 1.733296 1 C s 8 -1.349857 1 C py
107 1.292903 4 H pz 5 -1.102735 1 C pz
100 -1.010997 4 H s 49 0.968183 2 S s
14 -0.916779 1 C s 106 -0.724387 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443640D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520711 1 C d 1 33 1.497646 2 S s
10 -1.279610 1 C s 9 1.202778 1 C pz
45 0.997231 2 S pz 99 -0.977819 4 H s
23 0.852022 1 C d -2 21 -0.721752 1 C d 1
8 -0.673892 1 C py 13 0.666906 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.511898D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.716977 1 C s 14 -1.561513 1 C s
49 1.255699 2 S s 33 -1.211110 2 S s
25 0.842816 1 C d 0 22 0.734732 1 C d 2
13 -0.694735 1 C pz 24 -0.680898 1 C d -1
99 -0.661394 4 H s 11 -0.631695 1 C px
Vector 94 Occ=0.000000D+00 E= 3.903718D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028814 4 H py 106 -0.845098 4 H py
104 0.576423 4 H pz 107 -0.473491 4 H pz
12 0.383816 1 C py 20 -0.331806 1 C d 0
25 0.304277 1 C d 0 19 -0.234584 1 C d -1
13 0.215044 1 C pz 24 0.215121 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.988388D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.124946 4 H px 102 1.118078 4 H px
33 1.015598 2 S s 11 0.954038 1 C px
49 0.869533 2 S s 13 0.651249 1 C pz
84 -0.606004 3 Cl s 104 0.425245 4 H pz
15 0.386126 1 C px 10 -0.372971 1 C s
Vector 96 Occ=0.000000D+00 E= 4.710447D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.700911 1 C s 100 -1.353052 4 H s
104 -1.034637 4 H pz 9 -0.654480 1 C pz
103 0.579686 4 H py 107 0.535316 4 H pz
19 0.516343 1 C d -1 102 0.500516 4 H px
84 0.478084 3 Cl s 21 -0.452239 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.913159D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030687 2 S s 30 -2.555973 2 S s
32 -1.937701 2 S s 49 1.796115 2 S s
14 -1.570690 1 C s 10 1.175193 1 C s
17 1.024673 1 C pz 45 -0.666393 2 S pz
16 -0.574103 1 C py 43 -0.478840 2 S px
Vector 98 Occ=0.000000D+00 E= 9.743873D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200084 3 Cl s 65 -2.677039 3 Cl s
67 -2.093102 3 Cl s 84 -2.007001 3 Cl s
68 1.846545 3 Cl s 14 1.275150 1 C s
10 -0.902106 1 C s 15 0.802742 1 C px
85 0.787009 3 Cl px 49 0.555349 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728337D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057238 2 S py
41 -0.829736 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523156 2 S py
42 -0.464884 2 S pz 47 -0.299688 2 S py
45 0.293114 2 S pz 48 -0.167909 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732012D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.138977 2 S px 34 -1.000233 2 S px
40 -0.798575 2 S px 39 -0.680099 2 S pz
36 0.597239 2 S pz 43 0.539031 2 S px
42 0.476725 2 S pz 38 0.381047 2 S py
35 -0.334622 2 S py 45 -0.308137 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757430D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161289 1 C s 14 -1.128232 1 C s
33 -1.101040 2 S s 49 1.066871 2 S s
39 -1.015960 2 S pz 36 0.875348 2 S pz
45 -0.841691 2 S pz 42 0.808181 2 S pz
37 -0.796639 2 S px 34 0.686490 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355460D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202332 1 C s 1 2.025989 1 C s
99 -0.691678 4 H s 6 0.667510 1 C s
49 -0.531472 2 S s 14 0.453932 1 C s
17 -0.255664 1 C pz 72 -0.248812 3 Cl px
69 -0.241019 3 Cl px 107 0.234822 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579675D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003122 3 Cl py 70 2.974224 3 Cl py
76 -2.113930 3 Cl py 74 1.682588 3 Cl pz
71 1.666397 3 Cl pz 77 -1.184392 3 Cl pz
79 1.104951 3 Cl py 80 0.619082 3 Cl pz
82 -0.525972 3 Cl py 83 -0.294691 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594985D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999077 3 Cl pz 71 2.974386 3 Cl pz
77 -2.136265 3 Cl pz 73 -1.680322 3 Cl py
70 -1.666488 3 Cl py 76 1.196906 3 Cl py
80 1.161797 3 Cl pz 49 0.783129 2 S s
79 -0.650931 3 Cl py 14 -0.588260 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691678D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.521952 3 Cl px 72 3.518671 3 Cl px
75 -2.717467 3 Cl px 78 1.931943 3 Cl px
10 1.487765 1 C s 68 -1.281795 3 Cl s
14 -1.166377 1 C s 84 0.769048 3 Cl s
11 0.703675 1 C px 49 0.477913 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890784D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880769 2 S s 28 -1.538686 2 S s
30 -1.366007 2 S s 31 0.912928 2 S s
32 -0.416237 2 S s 49 0.375737 2 S s
14 -0.333167 1 C s 10 0.221475 1 C s
17 0.218784 1 C pz 16 -0.122580 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157390D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918707 3 Cl s 63 -1.542475 3 Cl s
65 -1.457349 3 Cl s 66 0.998135 3 Cl s
67 -0.474297 3 Cl s 84 -0.460815 3 Cl s
68 0.415030 3 Cl s 14 0.283012 1 C s
10 -0.195671 1 C s 15 0.187858 1 C px
center of mass
--------------
x = 0.02088180 y = -0.02706485 z = 0.04830584
moments of inertia (a.u.)
------------------
153.475779384471 105.127887209125 -187.635551655622
105.127887209125 527.610409931299 65.445116979458
-187.635551655622 65.445116979458 447.469524537172
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.103583 0.556615 0.556615 -1.216813
1 0 1 0 -0.219241 0.625898 0.625898 -1.471038
1 0 0 1 0.391306 -1.117113 -1.117113 2.625532
2 2 0 0 -24.107128 -113.900507 -113.900507 203.693886
2 1 1 0 0.209425 25.501884 25.501884 -50.794344
2 1 0 1 -0.373788 -45.516569 -45.516569 90.659350
2 0 2 0 -23.300736 -21.225478 -21.225478 19.150221
2 0 1 1 -0.327162 16.926348 16.926348 -34.179857
2 0 0 2 -22.900113 -41.952646 -41.952646 61.005180
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782201 -0.465056 0.830040 0.000068 -0.000038 0.000067
2 S -2.362315 0.793368 -1.416026 0.000057 0.000009 -0.000015
3 Cl 2.522316 -0.587870 1.049249 -0.000215 0.000013 -0.000023
4 H -1.605942 -1.380795 2.464472 0.000090 0.000016 -0.000029
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.35 |
----------------------------------------
| WALL | 0.00 | 4.35 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -897.14013405 -2.7D-06 0.00022 0.00007 0.00150 0.00234 58.1
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 1.59854 -0.00001
2 Stretch 1 3 1.75372 -0.00022
3 Stretch 1 4 1.08300 -0.00007
4 Bend 2 1 3 125.88725 -0.00004
5 Bend 2 1 4 124.72671 0.00006
6 Bend 3 1 4 109.38604 -0.00002
7 Torsion 2 1 3 4 180.00000 -0.00000
8 Torsion 2 1 4 3 -180.00000 0.00000
9 Torsion 3 1 2 4 -179.99994 0.00000
10 Torsion 2 4 1 3 180.00000 -0.00000
11 Torsion 3 2 1 4 179.99994 -0.00000
12 Torsion 2 3 1 4 -180.00000 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 58.2
Time prior to 1st pass: 58.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1401340976 -1.02D+03 1.14D-05 5.63D-07 58.8
d= 0,ls=0.0,diis 2 -897.1401341950 -9.74D-08 4.58D-06 9.17D-08 59.5
Total DFT energy = -897.140134194974
One electron energy = -1477.647846119040
Coulomb energy = 519.164106434874
Exchange-Corr. energy = -59.705327802505
Nuclear repulsion energy = 121.048933291697
Numeric. integr. density = 39.999999959417
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015828D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886561D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030672D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463620 1 C s
Vector 4 Occ=2.000000D+00 E=-9.496769D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610299 3 Cl s 65 0.497680 3 Cl s
64 -0.326965 3 Cl s 63 -0.121799 3 Cl s
67 0.059994 3 Cl s 84 0.030839 3 Cl s
68 -0.028697 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952838D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592807 2 S s 30 0.517251 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.055043 2 S s 49 -0.026074 2 S s
Vector 6 Occ=2.000000D+00 E=-7.260850D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229184 3 Cl px 72 0.332382 3 Cl px
71 0.089365 3 Cl pz 75 0.052858 3 Cl px
70 -0.050068 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.252709D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076453 3 Cl py 71 0.603115 3 Cl pz
73 0.290999 3 Cl py 74 0.163041 3 Cl pz
76 0.045615 3 Cl py 77 0.025557 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.250834D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072819 3 Cl pz 70 -0.601079 3 Cl py
74 0.290003 3 Cl pz 73 -0.162483 3 Cl py
69 -0.102476 3 Cl px 77 0.045268 3 Cl pz
72 -0.027701 3 Cl px 76 -0.025363 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.915031D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508307 2 S pz 37 0.400324 2 S px
38 -0.284799 2 S py 36 0.271646 2 S pz
34 0.213929 2 S px 35 -0.152201 2 S py
42 0.044415 2 S pz 40 0.034923 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914808D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617149 2 S py 39 0.345781 2 S pz
35 0.329587 2 S py 36 0.184663 2 S pz
41 0.052256 2 S py 42 0.029278 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.906545D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583074 2 S px 39 -0.349463 2 S pz
34 0.311764 2 S px 38 0.195798 2 S py
36 -0.186862 2 S pz 35 0.104695 2 S py
40 0.048718 2 S px 42 -0.029226 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.038148D-01
MO Center= 5.4D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.475485 3 Cl s 68 0.432842 3 Cl s
66 -0.314527 3 Cl s 6 0.287145 1 C s
32 0.173022 2 S s 65 -0.169508 3 Cl s
84 -0.122217 3 Cl s 2 -0.105766 1 C s
31 -0.098708 2 S s 33 0.094846 2 S s
Vector 13 Occ=2.000000D+00 E=-7.936184D-01
MO Center= -3.6D-01, 1.6D-02, -2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461133 2 S s 67 -0.343843 3 Cl s
68 -0.319090 3 Cl s 33 0.258984 2 S s
31 -0.256387 2 S s 6 0.231351 1 C s
66 0.221673 3 Cl s 30 -0.152800 2 S s
10 0.129651 1 C s 65 0.119958 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.117334D-01
MO Center= -3.3D-01, -2.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371272 2 S s 6 -0.297694 1 C s
33 0.271794 2 S s 68 0.225935 3 Cl s
10 -0.218664 1 C s 67 0.205412 3 Cl s
31 -0.199132 2 S s 99 -0.187385 4 H s
78 0.147917 3 Cl px 9 -0.140232 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.856067D-01
MO Center= 2.1D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.316296 3 Cl px 7 -0.210247 1 C px
69 -0.199999 3 Cl px 68 0.160314 3 Cl s
99 0.160537 4 H s 75 0.145349 3 Cl px
9 0.142232 1 C pz 43 -0.139626 2 S px
3 -0.135111 1 C px 67 0.131926 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.374451D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325175 2 S s 32 0.281329 2 S s
45 -0.265444 2 S pz 78 -0.210926 3 Cl px
43 -0.164823 2 S px 7 0.157436 1 C px
9 0.154707 1 C pz 31 -0.153532 2 S s
42 -0.154122 2 S pz 44 0.148723 2 S py
Vector 17 Occ=2.000000D+00 E=-3.999127D-01
MO Center= 3.8D-01, -1.9D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.353933 3 Cl py 70 -0.218891 3 Cl py
8 0.197768 1 C py 80 0.198301 3 Cl pz
82 0.192343 3 Cl py 44 0.177389 2 S py
76 0.162150 3 Cl py 12 0.149402 1 C py
4 0.124044 1 C py 71 -0.122640 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.369992D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468844 3 Cl pz 83 0.307724 3 Cl pz
71 -0.290418 3 Cl pz 79 -0.262684 3 Cl py
77 0.221156 3 Cl pz 82 -0.172411 3 Cl py
70 0.162715 3 Cl py 76 -0.123909 3 Cl py
49 -0.106519 2 S s 45 0.093160 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.117206D-01
MO Center= -9.5D-02, 2.3D-02, -4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.340003 2 S py 79 -0.330361 3 Cl py
82 -0.230763 3 Cl py 70 0.202189 3 Cl py
45 0.190497 2 S pz 80 -0.185095 3 Cl pz
41 0.172125 2 S py 47 0.169637 2 S py
76 -0.154336 3 Cl py 8 0.133045 1 C py
Vector 20 Occ=2.000000D+00 E=-2.625873D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.459032 2 S px 46 0.287014 2 S px
45 -0.265344 2 S pz 40 0.231142 2 S px
78 0.161455 3 Cl px 48 -0.159781 2 S pz
37 -0.158449 2 S px 44 0.148668 2 S py
42 -0.132164 2 S pz 81 0.115256 3 Cl px
Vector 21 Occ=0.000000D+00 E=-1.119877D-01
MO Center= -6.5D-01, 6.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372943 1 C py 44 -0.355604 2 S py
47 -0.328664 2 S py 8 0.289589 1 C py
16 0.222822 1 C py 13 0.208952 1 C pz
45 -0.199238 2 S pz 4 0.189919 1 C py
48 -0.184144 2 S pz 9 0.162251 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.707280D-02
MO Center= 1.1D-01, -4.0D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.725681 1 C s 84 -1.733896 3 Cl s
101 -1.164205 4 H s 49 -1.092231 2 S s
10 0.793730 1 C s 85 0.795537 3 Cl px
15 0.542502 1 C px 81 0.423894 3 Cl px
50 -0.394824 2 S px 6 0.330939 1 C s
Vector 23 Occ=0.000000D+00 E=-3.560783D-03
MO Center= -1.1D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.513584 4 H s 84 -2.181984 3 Cl s
15 1.604966 1 C px 85 0.974937 3 Cl px
17 -0.813039 1 C pz 14 0.645058 1 C s
16 0.455531 1 C py 50 -0.454545 2 S px
68 -0.238066 3 Cl s 100 0.229168 4 H s
Vector 24 Occ=0.000000D+00 E= 3.027009D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.131131 3 Cl s 49 0.978441 2 S s
52 -0.897303 2 S pz 15 -0.711481 1 C px
101 -0.684571 4 H s 17 0.582892 1 C pz
50 -0.512822 2 S px 85 -0.510684 3 Cl px
51 0.502741 2 S py 33 -0.436902 2 S s
Vector 25 Occ=0.000000D+00 E= 3.435757D-02
MO Center= 2.5D-01, 5.6D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.852702 2 S s 101 -2.895801 4 H s
17 2.533816 1 C pz 84 -1.600510 3 Cl s
50 1.522760 2 S px 15 1.422413 1 C px
16 -1.419643 1 C py 85 1.140108 3 Cl px
52 1.007034 2 S pz 100 -0.636025 4 H s
Vector 26 Occ=0.000000D+00 E= 4.871420D-02
MO Center= -6.4D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.033955 2 S py 47 -0.612238 2 S py
52 0.579301 2 S pz 48 -0.343024 2 S pz
86 0.316021 3 Cl py 82 -0.226310 3 Cl py
16 0.222615 1 C py 87 0.177061 3 Cl pz
83 -0.126797 3 Cl pz 17 0.124723 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.943679D-02
MO Center= -1.1D+00, -5.9D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.992929 2 S s 14 -4.621648 1 C s
101 -2.517011 4 H s 52 2.424154 2 S pz
17 2.220221 1 C pz 51 -1.358204 2 S py
16 -1.243944 1 C py 87 -0.733078 3 Cl pz
50 0.642721 2 S px 46 0.540657 2 S px
Vector 28 Occ=0.000000D+00 E= 8.446359D-02
MO Center= -2.7D-01, -1.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.843035 1 C s 84 -3.898555 3 Cl s
15 2.996401 1 C px 101 -1.714345 4 H s
50 -1.290184 2 S px 49 0.940281 2 S s
52 0.939020 2 S pz 87 0.867243 3 Cl pz
85 0.591914 3 Cl px 51 -0.526118 2 S py
Vector 29 Occ=0.000000D+00 E= 8.467923D-02
MO Center= 2.9D-01, -3.6D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323288 2 S py 86 -1.159280 3 Cl py
52 0.741414 2 S pz 87 -0.649520 3 Cl pz
47 -0.457347 2 S py 82 0.454430 3 Cl py
16 -0.371771 1 C py 48 -0.256243 2 S pz
83 0.254608 3 Cl pz 17 -0.208295 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.086935D-02
MO Center= 9.1D-01, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.685139 3 Cl s 49 -1.336949 2 S s
50 -1.298074 2 S px 85 1.095158 3 Cl px
81 -1.004107 3 Cl px 15 -0.760081 1 C px
10 -0.746952 1 C s 46 0.726966 2 S px
17 -0.646094 1 C pz 100 0.636836 4 H s
Vector 31 Occ=0.000000D+00 E= 1.050854D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.537777 1 C py 86 -1.539434 3 Cl py
17 1.421857 1 C pz 51 -1.427719 2 S py
87 -0.862514 3 Cl pz 52 -0.799925 2 S pz
12 -0.381821 1 C py 82 0.328540 3 Cl py
13 -0.213927 1 C pz 83 0.184075 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.107786D-01
MO Center= 6.6D-02, -2.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.335506 2 S s 17 3.603560 1 C pz
15 3.249066 1 C px 101 -2.357402 4 H s
16 -2.018997 1 C py 84 -1.977183 3 Cl s
87 -1.732847 3 Cl pz 14 -1.505023 1 C s
86 0.970880 3 Cl py 33 0.872234 2 S s
Vector 33 Occ=0.000000D+00 E= 1.183744D-01
MO Center= -4.8D-01, -1.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.921210 1 C s 49 -10.579840 2 S s
101 3.959518 4 H s 84 -3.910639 3 Cl s
17 -3.842807 1 C pz 16 2.153047 1 C py
50 -1.978871 2 S px 48 -1.222099 2 S pz
10 1.188976 1 C s 100 -1.106030 4 H s
Vector 34 Occ=0.000000D+00 E= 1.291003D-01
MO Center= -1.2D+00, -6.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.748901 1 C s 101 -6.497882 4 H s
49 -3.800232 2 S s 15 -2.966085 1 C px
17 2.202326 1 C pz 16 -1.233919 1 C py
48 -0.998882 2 S pz 52 -1.000540 2 S pz
100 -0.807295 4 H s 33 -0.802988 2 S s
Vector 35 Occ=0.000000D+00 E= 1.452057D-01
MO Center= -8.7D-01, 3.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.971901 1 C s 49 -13.553874 2 S s
84 -9.404269 3 Cl s 52 -4.054044 2 S pz
50 -3.240033 2 S px 17 -3.183628 1 C pz
85 3.181499 3 Cl px 51 2.271396 2 S py
16 1.783726 1 C py 15 1.685345 1 C px
Vector 36 Occ=0.000000D+00 E= 1.715659D-01
MO Center= -1.5D-01, -2.6D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.221406 2 S s 84 -9.629646 3 Cl s
14 -8.681308 1 C s 17 8.682162 1 C pz
15 6.712417 1 C px 52 5.236674 2 S pz
101 -5.261829 4 H s 16 -4.864429 1 C py
85 3.171459 3 Cl px 50 3.112275 2 S px
Vector 37 Occ=0.000000D+00 E= 1.933573D-01
MO Center= -3.2D-01, -3.7D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.729520 3 Cl s 14 10.071770 1 C s
49 -7.567873 2 S s 17 -6.267919 1 C pz
101 5.713010 4 H s 15 5.376654 1 C px
100 3.839116 4 H s 16 3.511791 1 C py
85 3.074558 3 Cl px 50 -1.614829 2 S px
Vector 38 Occ=0.000000D+00 E= 3.095722D-01
MO Center= -1.1D+00, 4.3D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221346 2 S py 51 -1.587297 2 S py
48 1.244576 2 S pz 52 -0.889332 2 S pz
44 -0.732410 2 S py 45 -0.410355 2 S pz
60 -0.162008 2 S d 0 12 -0.144532 1 C py
93 -0.135127 3 Cl d -2 86 0.123605 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.194073D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.996683 2 S s 14 -3.922462 1 C s
17 3.793642 1 C pz 48 2.461347 2 S pz
16 -2.125498 1 C py 101 -1.744180 4 H s
47 -1.379043 2 S py 15 1.304077 1 C px
100 -1.261048 4 H s 46 0.925508 2 S px
Vector 40 Occ=0.000000D+00 E= 3.263017D-01
MO Center= -1.4D+00, 3.7D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.283038 2 S s 46 2.692648 2 S px
15 1.914587 1 C px 50 -1.741162 2 S px
84 -1.702923 3 Cl s 52 1.225151 2 S pz
17 1.150489 1 C pz 101 -1.085600 4 H s
14 -1.025811 1 C s 43 -0.830975 2 S px
Vector 41 Occ=0.000000D+00 E= 3.534353D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.639505 2 S py 58 -0.455858 2 S d -2
48 0.358306 2 S pz 51 -0.287868 2 S py
61 0.255409 2 S d 1 60 0.248485 2 S d 0
93 0.247901 3 Cl d -2 16 -0.238831 1 C py
23 -0.236591 1 C d -2 44 -0.226511 2 S py
Vector 42 Occ=0.000000D+00 E= 3.731107D-01
MO Center= 5.1D-02, 1.0D-02, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.631183 2 S py 82 0.484148 3 Cl py
51 -0.479529 2 S py 86 -0.476904 3 Cl py
16 0.372123 1 C py 48 0.353633 2 S pz
44 -0.335791 2 S py 58 0.314026 2 S d -2
93 0.283840 3 Cl d -2 95 -0.279917 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.772499D-01
MO Center= 4.5D-01, -1.8D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.294073 1 C px 101 2.054322 4 H s
100 1.922717 4 H s 81 1.900780 3 Cl px
17 -1.682072 1 C pz 14 -1.382669 1 C s
84 -1.369307 3 Cl s 46 -1.318277 2 S px
85 -1.211561 3 Cl px 16 0.942435 1 C py
Vector 44 Occ=0.000000D+00 E= 3.844088D-01
MO Center= -5.2D-01, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.304488 1 C s 84 -2.573558 3 Cl s
101 -2.554932 4 H s 17 2.340717 1 C pz
100 -1.635816 4 H s 49 1.575741 2 S s
16 -1.311455 1 C py 85 1.290211 3 Cl px
11 -1.273656 1 C px 81 -1.136986 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.051950D-01
MO Center= 3.4D-01, -2.8D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.651138 1 C pz 49 3.591870 2 S s
101 -3.090166 4 H s 100 -2.264950 4 H s
10 2.134148 1 C s 16 -2.045659 1 C py
87 -1.451468 3 Cl pz 84 1.347692 3 Cl s
48 -1.324982 2 S pz 33 -1.185151 2 S s
Vector 46 Occ=0.000000D+00 E= 4.262587D-01
MO Center= 7.5D-01, -1.8D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.197336 3 Cl py 86 -0.906977 3 Cl py
83 0.670846 3 Cl pz 87 -0.508163 3 Cl pz
79 -0.492956 3 Cl py 95 0.353877 3 Cl d 0
58 0.315930 2 S d -2 80 -0.276194 3 Cl pz
94 0.250189 3 Cl d -1 93 0.236619 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.308268D-01
MO Center= 7.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.431802 1 C s 100 -2.337053 4 H s
81 2.140897 3 Cl px 84 -1.591366 3 Cl s
49 -1.518610 2 S s 11 1.430701 1 C px
101 -1.422889 4 H s 10 1.071911 1 C s
13 1.062427 1 C pz 68 -0.931017 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476783D-01
MO Center= 4.2D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.867397 2 S s 14 -1.509267 1 C s
100 -1.484594 4 H s 17 1.036819 1 C pz
13 1.025764 1 C pz 46 0.866963 2 S px
101 -0.829274 4 H s 11 0.672173 1 C px
10 0.594561 1 C s 81 0.596630 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.668313D-01
MO Center= 6.6D-01, -8.3D-02, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.330789 3 Cl py 86 -0.922748 3 Cl py
83 0.745616 3 Cl pz 47 -0.707479 2 S py
79 -0.602220 3 Cl py 87 -0.516997 3 Cl pz
51 0.418656 2 S py 48 -0.396386 2 S pz
95 -0.370501 3 Cl d 0 80 -0.337412 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.733174D-01
MO Center= 4.3D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.126200 2 S s 14 -9.162193 1 C s
17 4.903587 1 C pz 101 -3.953086 4 H s
84 2.817388 3 Cl s 16 -2.747382 1 C py
52 2.068573 2 S pz 50 1.784018 2 S px
83 -1.650905 3 Cl pz 51 -1.158976 2 S py
Vector 51 Occ=0.000000D+00 E= 4.812045D-01
MO Center= 1.8D-01, -1.5D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.853800 3 Cl py 83 0.478373 3 Cl pz
12 0.470082 1 C py 79 -0.461012 3 Cl py
16 -0.432782 1 C py 8 -0.422927 1 C py
51 0.386709 2 S py 86 -0.380794 3 Cl py
93 -0.327757 3 Cl d -2 60 0.320051 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.142593D-01
MO Center= -4.0D-01, -4.1D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.743497 4 H s 84 3.576443 3 Cl s
11 -2.803034 1 C px 15 -1.691786 1 C px
81 -1.414698 3 Cl px 10 1.321634 1 C s
33 -1.324369 2 S s 13 0.976865 1 C pz
68 0.840430 3 Cl s 49 -0.729236 2 S s
Vector 53 Occ=0.000000D+00 E= 5.556464D-01
MO Center= -5.5D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.470567 1 C py 16 -1.254391 1 C py
13 0.823927 1 C pz 51 0.794810 2 S py
17 -0.702809 1 C pz 8 -0.684929 1 C py
86 0.681775 3 Cl py 82 -0.653845 3 Cl py
47 -0.577560 2 S py 52 0.445316 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.991702D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.258790 2 S s 14 -3.816659 1 C s
13 3.304277 1 C pz 100 -3.172589 4 H s
49 2.532886 2 S s 10 2.410907 1 C s
12 -1.851318 1 C py 17 1.552266 1 C pz
99 -1.417989 4 H s 32 -1.245087 2 S s
Vector 55 Occ=0.000000D+00 E= 6.410102D-01
MO Center= -3.6D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.092663 1 C s 49 -2.350408 2 S s
11 2.017480 1 C px 10 -1.574737 1 C s
17 -1.023757 1 C pz 52 -0.939183 2 S pz
48 0.868122 2 S pz 33 0.836264 2 S s
83 -0.829096 3 Cl pz 84 -0.818259 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.798453D-01
MO Center= -3.3D-01, 2.6D-02, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.647589 2 S s 10 6.036633 1 C s
14 -5.798983 1 C s 33 -4.287402 2 S s
84 -3.053684 3 Cl s 15 2.597120 1 C px
52 2.385406 2 S pz 99 -1.587288 4 H s
11 -1.503902 1 C px 48 -1.448827 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.326577D-01
MO Center= 4.4D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.864189 1 C s 84 -4.969047 3 Cl s
10 -2.840899 1 C s 15 1.876859 1 C px
49 -1.575450 2 S s 99 1.548897 4 H s
13 -1.450632 1 C pz 85 1.293410 3 Cl px
6 0.979078 1 C s 68 0.931633 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.930864D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.582834 1 C py 13 0.886856 1 C pz
47 -0.708068 2 S py 106 -0.707755 4 H py
82 -0.677314 3 Cl py 51 0.504230 2 S py
16 -0.494204 1 C py 93 0.458030 3 Cl d -2
48 -0.396711 2 S pz 107 -0.396542 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.104364D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.375275 2 S s 14 -3.618981 1 C s
10 3.202013 1 C s 33 -3.192004 2 S s
13 -3.139566 1 C pz 17 2.358095 1 C pz
101 -1.808638 4 H s 12 1.759050 1 C py
99 1.718785 4 H s 50 1.549874 2 S px
Vector 60 Occ=0.000000D+00 E= 8.856386D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.288597 2 S s 14 -4.154915 1 C s
17 2.503235 1 C pz 16 -1.402510 1 C py
15 1.378300 1 C px 32 -1.301875 2 S s
33 1.181422 2 S s 6 -1.095980 1 C s
11 -1.044946 1 C px 10 0.882578 1 C s
Vector 61 Occ=0.000000D+00 E= 9.521885D-01
MO Center= 8.8D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.194363 3 Cl s 10 -1.988800 1 C s
15 -1.774232 1 C px 49 -1.601421 2 S s
99 1.527667 4 H s 11 -1.392302 1 C px
85 -1.391181 3 Cl px 67 1.343638 3 Cl s
13 -0.912284 1 C pz 14 -0.751854 1 C s
Vector 62 Occ=0.000000D+00 E= 9.966210D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.174878 1 C d -2 26 -0.658259 1 C d 1
106 0.545778 4 H py 93 0.528912 3 Cl d -2
60 0.437887 2 S d 0 82 -0.415033 3 Cl py
59 0.309583 2 S d -1 107 0.305789 4 H pz
96 -0.296337 3 Cl d 1 47 0.271423 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048329D+00
MO Center= -7.9D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.214036 2 S s 10 -4.427907 1 C s
11 2.919258 1 C px 13 2.409975 1 C pz
48 1.703969 2 S pz 12 -1.350258 1 C py
45 1.291029 2 S pz 99 1.245394 4 H s
105 -1.108513 4 H px 100 -1.044270 4 H s
Vector 64 Occ=0.000000D+00 E= 1.075626D+00
MO Center= -4.9D-01, -3.3D-01, 5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.183368 1 C d 0 106 -1.165729 4 H py
24 0.836635 1 C d -1 27 0.683218 1 C d 2
107 -0.653136 4 H pz 58 0.419239 2 S d -2
44 0.368947 2 S py 60 0.345558 2 S d 0
59 0.244304 2 S d -1 61 -0.234894 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192759D+00
MO Center= 9.9D-01, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.504854 3 Cl s 84 -3.876980 3 Cl s
11 -3.248925 1 C px 10 -2.645654 1 C s
49 2.652539 2 S s 67 -2.510700 3 Cl s
14 2.396553 1 C s 81 -2.368717 3 Cl px
85 1.930011 3 Cl px 15 1.744198 1 C px
Vector 66 Occ=0.000000D+00 E= 1.282773D+00
MO Center= -6.0D-01, -3.0D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.083655 1 C s 68 -2.854031 3 Cl s
100 -2.393293 4 H s 49 2.099159 2 S s
17 1.799155 1 C pz 84 1.750301 3 Cl s
27 1.729359 1 C d 2 14 -1.641258 1 C s
101 -1.456159 4 H s 78 1.335378 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348630D+00
MO Center= -2.4D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.046142 2 S s 10 4.608665 1 C s
14 -4.501730 1 C s 33 -3.836482 2 S s
13 -2.650303 1 C pz 45 -2.271485 2 S pz
26 -2.012271 1 C d 1 17 1.920603 1 C pz
43 -1.639468 2 S px 12 1.484911 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435429D+00
MO Center= -8.2D-01, -5.2D-01, 9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.680315 1 C s 99 -4.694304 4 H s
100 -2.871269 4 H s 14 -2.832859 1 C s
107 2.175036 4 H pz 49 1.750414 2 S s
13 1.688217 1 C pz 105 -1.695971 4 H px
24 -1.594694 1 C d -1 11 -1.466458 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662119D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825032 2 S py 41 -1.573897 2 S py
47 -1.187824 2 S py 45 1.022528 2 S pz
42 -0.881823 2 S pz 48 -0.665514 2 S pz
51 0.620776 2 S py 38 0.360282 2 S py
52 0.347809 2 S pz 39 0.201859 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.714971D+00
MO Center= -1.2D+00, 3.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.092023 2 S px 49 -1.618708 2 S s
40 -1.538142 2 S px 46 -1.179040 2 S px
14 1.009387 1 C s 10 -0.857470 1 C s
101 0.859103 4 H s 42 0.815720 2 S pz
45 -0.805531 2 S pz 17 -0.764576 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902429D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.337484 2 S s 10 3.176045 1 C s
49 3.126335 2 S s 14 -2.970407 1 C s
45 -2.659677 2 S pz 43 -1.814111 2 S px
13 -1.766652 1 C pz 44 1.490161 2 S py
42 1.355795 2 S pz 11 -1.288438 1 C px
Vector 72 Occ=0.000000D+00 E= 2.116742D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.818189 2 S d -2 58 -0.538211 2 S d -2
56 -0.458416 2 S d 1 55 -0.391511 2 S d 0
79 0.387568 3 Cl py 76 -0.382029 3 Cl py
61 0.301550 2 S d 1 54 -0.276793 2 S d -1
82 -0.257393 3 Cl py 60 0.232708 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.125998D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.353960 1 C s 84 -1.074368 3 Cl s
57 -0.821064 2 S d 2 54 0.559655 2 S d -1
62 0.541436 2 S d 2 59 -0.385898 2 S d -1
15 0.374671 1 C px 56 -0.370025 2 S d 1
85 0.356458 3 Cl px 101 -0.310194 4 H s
Vector 74 Occ=0.000000D+00 E= 2.215632D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.724370 2 S d 0 60 -0.659583 2 S d 0
54 0.512123 2 S d -1 59 -0.466319 2 S d -1
53 0.458461 2 S d -2 58 -0.423330 2 S d -2
57 0.418215 2 S d 2 62 -0.380811 2 S d 2
12 0.368516 1 C py 44 -0.256568 2 S py
Vector 75 Occ=0.000000D+00 E= 2.221628D+00
MO Center= -1.7D-01, 1.0D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.526477 2 S s 10 -1.020387 1 C s
80 1.021214 3 Cl pz 13 0.986586 1 C pz
77 -0.963370 3 Cl pz 61 -0.811914 2 S d 1
100 -0.768497 4 H s 84 0.726935 3 Cl s
83 -0.715121 3 Cl pz 56 0.687973 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236341D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.809738 3 Cl py 76 1.664789 3 Cl py
82 1.041299 3 Cl py 80 -1.013961 3 Cl pz
77 0.932749 3 Cl pz 70 -0.651672 3 Cl py
83 0.583419 3 Cl pz 86 -0.509452 3 Cl py
71 -0.365119 3 Cl pz 87 -0.285436 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264264D+00
MO Center= -3.1D-01, 8.6D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.620223 2 S s 10 1.569882 1 C s
45 -0.959965 2 S pz 11 -0.889810 1 C px
80 -0.848827 3 Cl pz 84 0.850240 3 Cl s
78 0.840400 3 Cl px 100 -0.831196 4 H s
77 0.770030 3 Cl pz 59 0.730555 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.336092D+00
MO Center= 8.6D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.169319 1 C s 49 -2.799137 2 S s
10 -1.848489 1 C s 33 1.548343 2 S s
80 -0.939669 3 Cl pz 11 0.931973 1 C px
17 -0.908310 1 C pz 45 0.860695 2 S pz
77 0.812513 3 Cl pz 84 -0.815486 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.336389D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808146 3 Cl d 0 89 0.571336 3 Cl d -1
95 -0.533090 3 Cl d 0 92 0.466585 3 Cl d 2
94 -0.376880 3 Cl d -1 97 -0.307781 3 Cl d 2
44 0.171579 2 S py 25 0.138432 1 C d 0
24 0.097868 1 C d -1 106 -0.097535 4 H py
Vector 80 Occ=0.000000D+00 E= 2.362859D+00
MO Center= 7.5D-01, -1.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.455138 2 S s 78 1.031311 3 Cl px
75 -0.814766 3 Cl px 11 0.787807 1 C px
10 -0.737048 1 C s 45 0.712141 2 S pz
14 -0.703780 1 C s 89 -0.589910 3 Cl d -1
80 -0.558481 3 Cl pz 68 -0.552366 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.415638D+00
MO Center= 9.0D-01, -1.7D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.787797 3 Cl s 14 -1.430906 1 C s
78 1.340977 3 Cl px 10 1.117085 1 C s
33 -1.083854 2 S s 75 -1.027605 3 Cl px
15 -0.951829 1 C px 81 -0.734598 3 Cl px
68 -0.683679 3 Cl s 80 0.618577 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455765D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959072 3 Cl d -2 93 -0.822848 3 Cl d -2
91 -0.537349 3 Cl d 1 12 -0.461024 1 C py
96 0.461025 3 Cl d 1 23 -0.273437 1 C d -2
13 -0.258302 1 C pz 82 0.237224 3 Cl py
26 0.153201 1 C d 1 16 0.133113 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553116D+00
MO Center= 6.0D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.044453 2 S s 10 -2.715377 1 C s
14 1.868981 1 C s 99 1.497772 4 H s
45 1.367355 2 S pz 11 1.349302 1 C px
13 1.302129 1 C pz 43 0.974386 2 S px
100 -0.775575 4 H s 44 -0.766100 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663178D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427103 1 C py 4 -1.138800 1 C py
9 0.799577 1 C pz 12 -0.802811 1 C py
5 -0.638046 1 C pz 16 0.505348 1 C py
13 -0.449799 1 C pz 51 -0.333629 2 S py
17 0.283137 1 C pz 47 0.274062 2 S py
Vector 85 Occ=0.000000D+00 E= 2.692466D+00
MO Center= 2.8D-01, -2.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.183736 4 H s 68 -1.880922 3 Cl s
10 1.769966 1 C s 33 -1.630065 2 S s
13 -1.619330 1 C pz 11 1.538975 1 C px
78 1.232336 3 Cl px 43 -0.971560 2 S px
12 0.907279 1 C py 75 -0.812494 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.747711D+00
MO Center= -1.6D-01, -4.7D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.789696 1 C s 14 -4.393133 1 C s
99 -4.331923 4 H s 68 -2.090563 3 Cl s
49 1.851068 2 S s 78 1.556076 3 Cl px
13 1.359046 1 C pz 107 1.259379 4 H pz
98 1.242832 4 H s 101 1.064170 4 H s
Vector 87 Occ=0.000000D+00 E= 3.161985D+00
MO Center= -4.4D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685389 1 C d 0 25 -0.507741 1 C d 0
19 0.484563 1 C d -1 18 -0.416205 1 C d -2
22 0.395710 1 C d 2 103 0.391396 4 H py
24 -0.358965 1 C d -1 12 0.304597 1 C py
27 -0.293143 1 C d 2 23 0.247683 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.179865D+00
MO Center= -4.0D-01, -3.4D-01, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.743247 4 H s 10 -1.499110 1 C s
7 1.408001 1 C px 33 1.060235 2 S s
24 0.977474 1 C d -1 78 0.886093 3 Cl px
25 -0.871948 1 C d 0 84 0.809373 3 Cl s
68 -0.805041 3 Cl s 101 -0.804815 4 H s
Vector 89 Occ=0.000000D+00 E= 3.252445D+00
MO Center= -2.8D-01, -3.0D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.612354 3 Cl s 78 -2.057913 3 Cl px
7 -1.842397 1 C px 10 -1.461071 1 C s
11 -1.244979 1 C px 3 1.085770 1 C px
27 -1.081027 1 C d 2 75 0.926771 3 Cl px
97 0.783027 3 Cl d 2 14 0.735914 1 C s
Vector 90 Occ=0.000000D+00 E= 3.285950D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.905832 1 C d -2 23 -0.653842 1 C d -2
21 -0.507518 1 C d 1 20 0.389974 1 C d 0
26 0.366334 1 C d 1 25 -0.330873 1 C d 0
19 0.275709 1 C d -1 24 -0.233924 1 C d -1
22 0.225150 1 C d 2 82 0.192260 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.397566D+00
MO Center= -5.1D-01, -2.3D-01, 4.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.551814 4 H s 9 2.410788 1 C pz
10 1.731521 1 C s 8 -1.350715 1 C py
107 1.292922 4 H pz 5 -1.103553 1 C pz
100 -1.010579 4 H s 49 0.967202 2 S s
14 -0.917535 1 C s 106 -0.724398 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443614D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520495 1 C d 1 33 1.501019 2 S s
10 -1.288443 1 C s 9 1.198710 1 C pz
45 0.997828 2 S pz 99 -0.971513 4 H s
23 0.851901 1 C d -2 21 -0.722836 1 C d 1
8 -0.671613 1 C py 13 0.668017 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.511904D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.709677 1 C s 14 -1.558828 1 C s
49 1.254342 2 S s 33 -1.206468 2 S s
25 0.843247 1 C d 0 22 0.735962 1 C d 2
13 -0.693047 1 C pz 24 -0.679872 1 C d -1
99 -0.662100 4 H s 11 -0.631727 1 C px
Vector 94 Occ=0.000000D+00 E= 3.903615D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028845 4 H py 106 -0.845044 4 H py
104 0.576441 4 H pz 107 -0.473461 4 H pz
12 0.383797 1 C py 20 -0.331668 1 C d 0
25 0.304141 1 C d 0 19 -0.234486 1 C d -1
13 0.215033 1 C pz 24 0.215025 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.988298D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.124737 4 H px 102 1.117982 4 H px
33 1.015609 2 S s 11 0.954415 1 C px
49 0.869987 2 S s 13 0.651135 1 C pz
84 -0.606207 3 Cl s 104 0.425475 4 H pz
15 0.386594 1 C px 10 -0.373332 1 C s
Vector 96 Occ=0.000000D+00 E= 4.710221D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.700152 1 C s 100 -1.352866 4 H s
104 -1.034474 4 H pz 9 -0.654300 1 C pz
103 0.579595 4 H py 107 0.535338 4 H pz
19 0.516200 1 C d -1 102 0.500738 4 H px
84 0.477949 3 Cl s 21 -0.452273 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.913080D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030680 2 S s 30 -2.555973 2 S s
32 -1.937644 2 S s 49 1.796090 2 S s
14 -1.571194 1 C s 10 1.175027 1 C s
17 1.024328 1 C pz 45 -0.666338 2 S pz
16 -0.573910 1 C py 43 -0.478981 2 S px
Vector 98 Occ=0.000000D+00 E= 9.743843D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200054 3 Cl s 65 -2.677034 3 Cl s
67 -2.093028 3 Cl s 84 -2.006440 3 Cl s
68 1.846342 3 Cl s 14 1.273732 1 C s
10 -0.901166 1 C s 15 0.803010 1 C px
85 0.786906 3 Cl px 49 0.555716 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728330D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057237 2 S py
41 -0.829735 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523154 2 S py
42 -0.464884 2 S pz 47 -0.299684 2 S py
45 0.293112 2 S pz 48 -0.167907 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732005D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.138860 2 S px 34 -1.000130 2 S px
40 -0.798490 2 S px 39 -0.680248 2 S pz
36 0.597370 2 S pz 43 0.538963 2 S px
42 0.476830 2 S pz 38 0.381130 2 S py
35 -0.334695 2 S py 45 -0.308219 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757419D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161237 1 C s 14 -1.128236 1 C s
33 -1.101037 2 S s 49 1.067156 2 S s
39 -1.015852 2 S pz 36 0.875258 2 S pz
45 -0.841636 2 S pz 42 0.808082 2 S pz
37 -0.796810 2 S px 34 0.686641 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355435D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202334 1 C s 1 2.026002 1 C s
99 -0.691363 4 H s 6 0.667450 1 C s
49 -0.531815 2 S s 14 0.454603 1 C s
17 -0.255701 1 C pz 72 -0.248485 3 Cl px
69 -0.240707 3 Cl px 107 0.234715 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579673D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003115 3 Cl py 70 2.974215 3 Cl py
76 -2.113911 3 Cl py 74 1.682584 3 Cl pz
71 1.666392 3 Cl pz 77 -1.184381 3 Cl pz
79 1.104915 3 Cl py 80 0.619062 3 Cl pz
82 -0.525979 3 Cl py 83 -0.294695 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594964D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999052 3 Cl pz 71 2.974353 3 Cl pz
77 -2.136197 3 Cl pz 73 -1.680308 3 Cl py
70 -1.666470 3 Cl py 76 1.196868 3 Cl py
80 1.161648 3 Cl pz 49 0.782818 2 S s
79 -0.650848 3 Cl py 14 -0.588147 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691599D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.521863 3 Cl px 72 3.518611 3 Cl px
75 -2.717201 3 Cl px 78 1.931146 3 Cl px
10 1.485101 1 C s 68 -1.280046 3 Cl s
14 -1.164506 1 C s 84 0.768426 3 Cl s
11 0.702907 1 C px 49 0.476906 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890783D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880768 2 S s 28 -1.538686 2 S s
30 -1.366005 2 S s 31 0.912923 2 S s
32 -0.416221 2 S s 49 0.375741 2 S s
14 -0.333242 1 C s 10 0.221406 1 C s
17 0.218716 1 C pz 16 -0.122542 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157390D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918706 3 Cl s 63 -1.542475 3 Cl s
65 -1.457344 3 Cl s 66 0.998124 3 Cl s
67 -0.474276 3 Cl s 84 -0.460682 3 Cl s
68 0.414965 3 Cl s 14 0.282689 1 C s
10 -0.195461 1 C s 15 0.187916 1 C px
center of mass
--------------
x = 0.02104679 y = -0.02714764 z = 0.04845360
moments of inertia (a.u.)
------------------
153.475093965617 105.167342930736 -187.705973190184
105.167342930736 527.847847728629 65.444824370361
-187.705973190184 65.444824370361 447.707319154190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.104289 0.553270 0.553270 -1.210828
1 0 1 0 -0.218981 0.627616 0.627616 -1.474214
1 0 0 1 0.390843 -1.120179 -1.120179 2.631202
2 2 0 0 -24.103654 -113.957624 -113.957624 203.811594
2 1 1 0 0.208751 25.511243 25.511243 -50.813735
2 1 0 1 -0.372585 -45.533272 -45.533272 90.693959
2 0 2 0 -23.301056 -21.225560 -21.225560 19.150065
2 0 1 1 -0.327243 16.926168 16.926168 -34.179580
2 0 0 2 -22.900334 -41.952509 -41.952509 61.004684
Line search:
step= 1.00 grad=-2.7D-07 hess= 1.3D-07 energy= -897.140134 mode=accept
new step= 1.00 predicted energy= -897.140134
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.41391145 -0.24603179 0.43912163
2 S 16.0000 -1.25037241 0.41978559 -0.74924560
3 Cl 17.0000 1.33521767 -0.31116922 0.55538482
4 H 1.0000 -0.85001581 -0.73062258 1.30403016
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.0489332917
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2108280593 -1.4742143528 2.6312019171
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 59.7
Time prior to 1st pass: 59.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1401341932 -1.02D+03 5.48D-06 1.10D-07 60.3
d= 0,ls=0.0,diis 2 -897.1401341590 3.42D-08 3.22D-06 3.82D-07 60.9
Total DFT energy = -897.140134158995
One electron energy = -1477.647929903900
Coulomb energy = 519.164202834365
Exchange-Corr. energy = -59.705340381157
Nuclear repulsion energy = 121.048933291697
Numeric. integr. density = 39.999999959584
Total iterative time = 1.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015829D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886556D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030666D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463620 1 C s
Vector 4 Occ=2.000000D+00 E=-9.496807D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610299 3 Cl s 65 0.497680 3 Cl s
64 -0.326965 3 Cl s 63 -0.121799 3 Cl s
67 0.059994 3 Cl s 84 0.030838 3 Cl s
68 -0.028696 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952795D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592808 2 S s 30 0.517250 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.055043 2 S s 49 -0.026075 2 S s
Vector 6 Occ=2.000000D+00 E=-7.260889D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229183 3 Cl px 72 0.332382 3 Cl px
71 0.089388 3 Cl pz 75 0.052857 3 Cl px
70 -0.050080 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.252748D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076453 3 Cl py 71 0.603115 3 Cl pz
73 0.290999 3 Cl py 74 0.163041 3 Cl pz
76 0.045614 3 Cl py 77 0.025557 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.250872D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072817 3 Cl pz 70 -0.601078 3 Cl py
74 0.290002 3 Cl pz 73 -0.162482 3 Cl py
69 -0.102502 3 Cl px 77 0.045268 3 Cl pz
72 -0.027708 3 Cl px 76 -0.025363 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.914988D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508292 2 S pz 37 0.400349 2 S px
38 -0.284791 2 S py 36 0.271638 2 S pz
34 0.213942 2 S px 35 -0.152196 2 S py
42 0.044414 2 S pz 40 0.034925 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914765D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617149 2 S py 39 0.345780 2 S pz
35 0.329587 2 S py 36 0.184663 2 S pz
41 0.052256 2 S py 42 0.029279 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.906502D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583057 2 S px 39 -0.349485 2 S pz
34 0.311754 2 S px 38 0.195810 2 S py
36 -0.186874 2 S pz 35 0.104702 2 S py
40 0.048717 2 S px 42 -0.029228 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.038072D-01
MO Center= 5.4D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.475562 3 Cl s 68 0.432902 3 Cl s
66 -0.314573 3 Cl s 6 0.287088 1 C s
32 0.172960 2 S s 65 -0.169533 3 Cl s
84 -0.122227 3 Cl s 2 -0.105747 1 C s
31 -0.098674 2 S s 33 0.094815 2 S s
Vector 13 Occ=2.000000D+00 E=-7.936016D-01
MO Center= -3.6D-01, 1.6D-02, -2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461137 2 S s 67 -0.343788 3 Cl s
68 -0.319036 3 Cl s 33 0.258992 2 S s
31 -0.256392 2 S s 6 0.231410 1 C s
66 0.221634 3 Cl s 30 -0.152803 2 S s
10 0.129677 1 C s 65 0.119937 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.117190D-01
MO Center= -3.3D-01, -2.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371285 2 S s 6 -0.297676 1 C s
33 0.271804 2 S s 68 0.225908 3 Cl s
10 -0.218656 1 C s 67 0.205385 3 Cl s
31 -0.199141 2 S s 99 -0.187378 4 H s
78 0.147959 3 Cl px 9 -0.140229 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.855989D-01
MO Center= 2.1D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.316340 3 Cl px 7 -0.210264 1 C px
69 -0.200028 3 Cl px 68 0.160282 3 Cl s
99 0.160546 4 H s 75 0.145372 3 Cl px
9 0.142206 1 C pz 43 -0.139587 2 S px
3 -0.135122 1 C px 67 0.131889 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.374243D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325197 2 S s 32 0.281344 2 S s
45 -0.265433 2 S pz 78 -0.210886 3 Cl px
43 -0.164855 2 S px 7 0.157394 1 C px
9 0.154714 1 C pz 31 -0.153542 2 S s
42 -0.154113 2 S pz 44 0.148717 2 S py
Vector 17 Occ=2.000000D+00 E=-3.999060D-01
MO Center= 3.9D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.354012 3 Cl py 70 -0.218940 3 Cl py
8 0.197725 1 C py 80 0.198345 3 Cl pz
82 0.192394 3 Cl py 44 0.177328 2 S py
76 0.162189 3 Cl py 12 0.149368 1 C py
4 0.124016 1 C py 71 -0.122667 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.370098D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468836 3 Cl pz 83 0.307714 3 Cl pz
71 -0.290414 3 Cl pz 79 -0.262679 3 Cl py
77 0.221156 3 Cl pz 82 -0.172406 3 Cl py
70 0.162713 3 Cl py 76 -0.123909 3 Cl py
49 -0.106542 2 S s 45 0.093173 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.117127D-01
MO Center= -9.6D-02, 2.3D-02, -4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.340029 2 S py 79 -0.330292 3 Cl py
82 -0.230721 3 Cl py 70 0.202146 3 Cl py
45 0.190511 2 S pz 80 -0.185056 3 Cl pz
41 0.172137 2 S py 47 0.169647 2 S py
76 -0.154306 3 Cl py 8 0.133091 1 C py
Vector 20 Occ=2.000000D+00 E=-2.625673D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.459018 2 S px 46 0.287013 2 S px
45 -0.265355 2 S pz 40 0.231132 2 S px
78 0.161454 3 Cl px 48 -0.159796 2 S pz
37 -0.158444 2 S px 44 0.148674 2 S py
42 -0.132168 2 S pz 81 0.115267 3 Cl px
Vector 21 Occ=0.000000D+00 E=-1.119661D-01
MO Center= -6.5D-01, 6.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372954 1 C py 44 -0.355601 2 S py
47 -0.328679 2 S py 8 0.289580 1 C py
16 0.222870 1 C py 13 0.208959 1 C pz
45 -0.199236 2 S pz 4 0.189913 1 C py
48 -0.184152 2 S pz 9 0.162246 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.706868D-02
MO Center= 1.1D-01, -4.0D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.725838 1 C s 84 -1.734119 3 Cl s
101 -1.164378 4 H s 49 -1.092009 2 S s
10 0.793707 1 C s 85 0.795663 3 Cl px
15 0.542588 1 C px 81 0.423890 3 Cl px
50 -0.394793 2 S px 6 0.330907 1 C s
Vector 23 Occ=0.000000D+00 E=-3.559031D-03
MO Center= -1.1D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.513588 4 H s 84 -2.182066 3 Cl s
15 1.605027 1 C px 85 0.975084 3 Cl px
17 -0.813048 1 C pz 14 0.645172 1 C s
16 0.455536 1 C py 50 -0.454485 2 S px
68 -0.238065 3 Cl s 100 0.229146 4 H s
Vector 24 Occ=0.000000D+00 E= 3.027676D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.131412 3 Cl s 49 0.977276 2 S s
52 -0.897448 2 S pz 15 -0.711708 1 C px
101 -0.683724 4 H s 17 0.582305 1 C pz
50 -0.513292 2 S px 85 -0.510989 3 Cl px
51 0.502821 2 S py 33 -0.436861 2 S s
Vector 25 Occ=0.000000D+00 E= 3.435916D-02
MO Center= 2.5D-01, 5.6D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.852579 2 S s 101 -2.896155 4 H s
17 2.534025 1 C pz 84 -1.599671 3 Cl s
50 1.522538 2 S px 15 1.421926 1 C px
16 -1.419761 1 C py 85 1.139896 3 Cl px
52 1.006602 2 S pz 100 -0.636114 4 H s
Vector 26 Occ=0.000000D+00 E= 4.871843D-02
MO Center= -6.4D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.033878 2 S py 47 -0.612223 2 S py
52 0.579259 2 S pz 48 -0.343016 2 S pz
86 0.316155 3 Cl py 82 -0.226351 3 Cl py
16 0.222599 1 C py 87 0.177136 3 Cl pz
83 -0.126820 3 Cl pz 17 0.124715 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.944233D-02
MO Center= -1.1D+00, -5.9D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.993506 2 S s 14 -4.621983 1 C s
101 -2.517093 4 H s 52 2.424400 2 S pz
17 2.220571 1 C pz 51 -1.358341 2 S py
16 -1.244140 1 C py 87 -0.733256 3 Cl pz
50 0.643091 2 S px 46 0.540526 2 S px
Vector 28 Occ=0.000000D+00 E= 8.446538D-02
MO Center= -2.7D-01, -1.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.841004 1 C s 84 -3.897912 3 Cl s
15 2.996188 1 C px 101 -1.714888 4 H s
50 -1.289653 2 S px 49 0.942191 2 S s
52 0.939430 2 S pz 87 0.867260 3 Cl pz
85 0.591484 3 Cl px 51 -0.526345 2 S py
Vector 29 Occ=0.000000D+00 E= 8.467914D-02
MO Center= 2.9D-01, -3.6D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323126 2 S py 86 -1.159540 3 Cl py
52 0.741321 2 S pz 87 -0.649667 3 Cl pz
47 -0.457397 2 S py 82 0.454461 3 Cl py
16 -0.371269 1 C py 48 -0.256270 2 S pz
83 0.254626 3 Cl pz 17 -0.208013 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.086970D-02
MO Center= 9.1D-01, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.685006 3 Cl s 49 -1.338101 2 S s
50 -1.298353 2 S px 85 1.095106 3 Cl px
81 -1.004062 3 Cl px 15 -0.760281 1 C px
10 -0.746968 1 C s 46 0.727005 2 S px
17 -0.646567 1 C pz 100 0.636803 4 H s
Vector 31 Occ=0.000000D+00 E= 1.050885D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.537862 1 C py 86 -1.539208 3 Cl py
17 1.421906 1 C pz 51 -1.427956 2 S py
87 -0.862387 3 Cl pz 52 -0.800058 2 S pz
12 -0.381874 1 C py 82 0.328449 3 Cl py
13 -0.213956 1 C pz 83 0.184024 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.107806D-01
MO Center= 6.6D-02, -2.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.331041 2 S s 17 3.602137 1 C pz
15 3.249569 1 C px 101 -2.356049 4 H s
16 -2.018200 1 C py 84 -1.978977 3 Cl s
87 -1.733067 3 Cl pz 14 -1.499883 1 C s
86 0.971003 3 Cl py 33 0.871896 2 S s
Vector 33 Occ=0.000000D+00 E= 1.183814D-01
MO Center= -4.8D-01, -1.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.924211 1 C s 49 -10.585232 2 S s
101 3.962465 4 H s 84 -3.911098 3 Cl s
17 -3.846037 1 C pz 16 2.154858 1 C py
50 -1.979353 2 S px 48 -1.221981 2 S pz
10 1.189142 1 C s 100 -1.106201 4 H s
Vector 34 Occ=0.000000D+00 E= 1.291064D-01
MO Center= -1.2D+00, -6.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.756293 1 C s 101 -6.496491 4 H s
49 -3.806277 2 S s 15 -2.965918 1 C px
17 2.200538 1 C pz 16 -1.232917 1 C py
48 -0.998965 2 S pz 52 -1.001918 2 S pz
100 -0.807848 4 H s 33 -0.803003 2 S s
Vector 35 Occ=0.000000D+00 E= 1.452138D-01
MO Center= -8.7D-01, 3.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.967025 1 C s 49 -13.548372 2 S s
84 -9.405895 3 Cl s 52 -4.052830 2 S pz
50 -3.239473 2 S px 17 -3.182571 1 C pz
85 3.181856 3 Cl px 51 2.270716 2 S py
16 1.783134 1 C py 15 1.687287 1 C px
Vector 36 Occ=0.000000D+00 E= 1.715691D-01
MO Center= -1.5D-01, -2.6D-02, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.221948 2 S s 84 -9.629095 3 Cl s
14 -8.682744 1 C s 17 8.681986 1 C pz
15 6.712356 1 C px 52 5.237066 2 S pz
101 -5.261635 4 H s 16 -4.864331 1 C py
85 3.171325 3 Cl px 50 3.112539 2 S px
Vector 37 Occ=0.000000D+00 E= 1.933604D-01
MO Center= -3.2D-01, -3.7D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.728466 3 Cl s 14 10.071068 1 C s
49 -7.568090 2 S s 17 -6.268023 1 C pz
101 5.712939 4 H s 15 5.376256 1 C px
100 3.839306 4 H s 16 3.511849 1 C py
85 3.074203 3 Cl px 50 -1.614815 2 S px
Vector 38 Occ=0.000000D+00 E= 3.095835D-01
MO Center= -1.1D+00, 4.3D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221326 2 S py 51 -1.587273 2 S py
48 1.244566 2 S pz 52 -0.889318 2 S pz
44 -0.732417 2 S py 45 -0.410359 2 S pz
60 -0.162000 2 S d 0 12 -0.144537 1 C py
93 -0.135153 3 Cl d -2 86 0.123586 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.194174D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.997255 2 S s 14 -3.922590 1 C s
17 3.794149 1 C pz 48 2.461156 2 S pz
16 -2.125782 1 C py 101 -1.744652 4 H s
47 -1.378937 2 S py 15 1.304001 1 C px
100 -1.261312 4 H s 46 0.925552 2 S px
Vector 40 Occ=0.000000D+00 E= 3.263115D-01
MO Center= -1.4D+00, 3.7D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.283142 2 S s 46 2.692538 2 S px
15 1.914605 1 C px 50 -1.741073 2 S px
84 -1.702997 3 Cl s 52 1.225243 2 S pz
17 1.150608 1 C pz 101 -1.085729 4 H s
14 -1.025704 1 C s 43 -0.830986 2 S px
Vector 41 Occ=0.000000D+00 E= 3.534494D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.639694 2 S py 58 -0.455753 2 S d -2
48 0.358411 2 S pz 51 -0.288000 2 S py
61 0.255350 2 S d 1 60 0.248486 2 S d 0
93 0.247997 3 Cl d -2 16 -0.238734 1 C py
23 -0.236610 1 C d -2 44 -0.226604 2 S py
Vector 42 Occ=0.000000D+00 E= 3.731187D-01
MO Center= 5.2D-02, 1.0D-02, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.630957 2 S py 82 0.484167 3 Cl py
51 -0.479432 2 S py 86 -0.476967 3 Cl py
16 0.372213 1 C py 48 0.353506 2 S pz
44 -0.335712 2 S py 58 0.314066 2 S d -2
93 0.283835 3 Cl d -2 95 -0.280009 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.772531D-01
MO Center= 4.5D-01, -1.8D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.293091 1 C px 101 2.055598 4 H s
100 1.923335 4 H s 81 1.902031 3 Cl px
17 -1.683035 1 C pz 14 -1.386086 1 C s
84 -1.367371 3 Cl s 46 -1.318171 2 S px
85 -1.212660 3 Cl px 16 0.942974 1 C py
Vector 44 Occ=0.000000D+00 E= 3.844218D-01
MO Center= -5.2D-01, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.302502 1 C s 84 -2.573587 3 Cl s
101 -2.553278 4 H s 17 2.339300 1 C pz
100 -1.634124 4 H s 49 1.575095 2 S s
16 -1.310661 1 C py 85 1.289037 3 Cl px
11 -1.273894 1 C px 81 -1.135782 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.051976D-01
MO Center= 3.4D-01, -2.8D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.650750 1 C pz 49 3.590871 2 S s
101 -3.089954 4 H s 100 -2.265155 4 H s
10 2.134039 1 C s 16 -2.045442 1 C py
87 -1.451411 3 Cl pz 84 1.347531 3 Cl s
48 -1.325013 2 S pz 33 -1.185042 2 S s
Vector 46 Occ=0.000000D+00 E= 4.262576D-01
MO Center= 7.5D-01, -1.8D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.197390 3 Cl py 86 -0.907019 3 Cl py
83 0.670876 3 Cl pz 87 -0.508186 3 Cl pz
79 -0.493000 3 Cl py 95 0.353893 3 Cl d 0
58 0.315996 2 S d -2 80 -0.276219 3 Cl pz
94 0.250200 3 Cl d -1 93 0.236548 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.308255D-01
MO Center= 7.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.432415 1 C s 100 -2.336895 4 H s
81 2.140318 3 Cl px 84 -1.591474 3 Cl s
49 -1.518888 2 S s 11 1.430281 1 C px
101 -1.423171 4 H s 10 1.071702 1 C s
13 1.062014 1 C pz 68 -0.930682 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476746D-01
MO Center= 4.2D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.869730 2 S s 14 -1.509269 1 C s
100 -1.485557 4 H s 17 1.038517 1 C pz
13 1.026121 1 C pz 46 0.867317 2 S px
101 -0.831035 4 H s 11 0.672688 1 C px
10 0.594906 1 C s 81 0.597367 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.668294D-01
MO Center= 6.6D-01, -8.3D-02, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.331058 3 Cl py 86 -0.922851 3 Cl py
83 0.745766 3 Cl pz 47 -0.707604 2 S py
79 -0.602358 3 Cl py 87 -0.517055 3 Cl pz
51 0.418841 2 S py 48 -0.396456 2 S pz
95 -0.370397 3 Cl d 0 80 -0.337489 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.733189D-01
MO Center= 4.3D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.125407 2 S s 14 -9.162153 1 C s
17 4.903359 1 C pz 101 -3.952913 4 H s
84 2.817987 3 Cl s 16 -2.747254 1 C py
52 2.068485 2 S pz 50 1.783971 2 S px
83 -1.650769 3 Cl pz 51 -1.158927 2 S py
Vector 51 Occ=0.000000D+00 E= 4.812105D-01
MO Center= 1.8D-01, -1.5D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.853365 3 Cl py 83 0.478129 3 Cl pz
12 0.469919 1 C py 79 -0.460776 3 Cl py
16 -0.432698 1 C py 8 -0.422883 1 C py
51 0.386454 2 S py 86 -0.380523 3 Cl py
93 -0.327777 3 Cl d -2 60 0.320181 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.142701D-01
MO Center= -4.0D-01, -4.1D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.743449 4 H s 84 3.576611 3 Cl s
11 -2.802938 1 C px 15 -1.691910 1 C px
81 -1.414600 3 Cl px 10 1.321680 1 C s
33 -1.324447 2 S s 13 0.976894 1 C pz
68 0.840314 3 Cl s 49 -0.729774 2 S s
Vector 53 Occ=0.000000D+00 E= 5.556606D-01
MO Center= -5.5D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.470615 1 C py 16 -1.254415 1 C py
13 0.823954 1 C pz 51 0.794842 2 S py
17 -0.702823 1 C pz 8 -0.684987 1 C py
86 0.681715 3 Cl py 82 -0.653738 3 Cl py
47 -0.577577 2 S py 52 0.445334 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.991838D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.258675 2 S s 14 -3.816808 1 C s
13 3.304301 1 C pz 100 -3.172491 4 H s
49 2.533119 2 S s 10 2.411034 1 C s
12 -1.851332 1 C py 17 1.552215 1 C pz
99 -1.418097 4 H s 32 -1.245035 2 S s
Vector 55 Occ=0.000000D+00 E= 6.410171D-01
MO Center= -3.6D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.092484 1 C s 49 -2.350647 2 S s
11 2.017251 1 C px 10 -1.574497 1 C s
17 -1.024136 1 C pz 52 -0.939129 2 S pz
48 0.868000 2 S pz 33 0.835813 2 S s
83 -0.829091 3 Cl pz 84 -0.818175 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.798517D-01
MO Center= -3.3D-01, 2.6D-02, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.647129 2 S s 10 6.036069 1 C s
14 -5.797663 1 C s 33 -4.287591 2 S s
84 -3.054424 3 Cl s 15 2.597448 1 C px
52 2.385333 2 S pz 99 -1.587058 4 H s
11 -1.504138 1 C px 48 -1.448863 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.326609D-01
MO Center= 4.4D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.864973 1 C s 84 -4.968559 3 Cl s
10 -2.841862 1 C s 15 1.876459 1 C px
49 -1.576240 2 S s 99 1.549231 4 H s
13 -1.450651 1 C pz 85 1.293372 3 Cl px
6 0.979167 1 C s 68 0.931559 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.930947D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.582834 1 C py 13 0.886856 1 C pz
47 -0.708061 2 S py 106 -0.707772 4 H py
82 -0.677302 3 Cl py 51 0.504224 2 S py
16 -0.494200 1 C py 93 0.458027 3 Cl d -2
48 -0.396707 2 S pz 107 -0.396551 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.104459D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.375580 2 S s 14 -3.619389 1 C s
10 3.202258 1 C s 33 -3.191991 2 S s
13 -3.139461 1 C pz 17 2.358135 1 C pz
101 -1.808581 4 H s 12 1.758991 1 C py
99 1.718659 4 H s 50 1.549948 2 S px
Vector 60 Occ=0.000000D+00 E= 8.856634D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.288541 2 S s 14 -4.154983 1 C s
17 2.503184 1 C pz 16 -1.402482 1 C py
15 1.378226 1 C px 32 -1.301832 2 S s
33 1.181160 2 S s 6 -1.096003 1 C s
11 -1.045135 1 C px 10 0.882711 1 C s
Vector 61 Occ=0.000000D+00 E= 9.521962D-01
MO Center= 8.8D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.194555 3 Cl s 10 -1.988475 1 C s
15 -1.774322 1 C px 49 -1.601649 2 S s
99 1.527560 4 H s 11 -1.392212 1 C px
85 -1.391284 3 Cl px 67 1.343761 3 Cl s
13 -0.912303 1 C pz 14 -0.751919 1 C s
Vector 62 Occ=0.000000D+00 E= 9.966330D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.174883 1 C d -2 26 -0.658261 1 C d 1
106 0.545799 4 H py 93 0.528886 3 Cl d -2
60 0.437897 2 S d 0 82 -0.415011 3 Cl py
59 0.309590 2 S d -1 107 0.305801 4 H pz
96 -0.296323 3 Cl d 1 47 0.271435 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048343D+00
MO Center= -7.9D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.214030 2 S s 10 -4.427847 1 C s
11 2.919194 1 C px 13 2.409920 1 C pz
48 1.703969 2 S pz 12 -1.350227 1 C py
45 1.291015 2 S pz 99 1.245389 4 H s
105 -1.108512 4 H px 100 -1.044267 4 H s
Vector 64 Occ=0.000000D+00 E= 1.075642D+00
MO Center= -4.9D-01, -3.3D-01, 5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.183379 1 C d 0 106 -1.165708 4 H py
24 0.836642 1 C d -1 27 0.683224 1 C d 2
107 -0.653124 4 H pz 58 0.419250 2 S d -2
44 0.368959 2 S py 60 0.345569 2 S d 0
59 0.244312 2 S d -1 61 -0.234900 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192753D+00
MO Center= 9.9D-01, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.505003 3 Cl s 84 -3.876876 3 Cl s
11 -3.248980 1 C px 10 -2.646290 1 C s
49 2.652092 2 S s 67 -2.510666 3 Cl s
14 2.396834 1 C s 81 -2.368818 3 Cl px
85 1.930010 3 Cl px 15 1.744125 1 C px
Vector 66 Occ=0.000000D+00 E= 1.282785D+00
MO Center= -6.0D-01, -3.0D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.083761 1 C s 68 -2.853740 3 Cl s
100 -2.393373 4 H s 49 2.099456 2 S s
17 1.799301 1 C pz 84 1.750097 3 Cl s
27 1.729309 1 C d 2 14 -1.641279 1 C s
101 -1.456239 4 H s 78 1.335323 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348645D+00
MO Center= -2.4D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.046160 2 S s 10 4.608489 1 C s
14 -4.501576 1 C s 33 -3.836532 2 S s
13 -2.650367 1 C pz 45 -2.271492 2 S pz
26 -2.012272 1 C d 1 17 1.920609 1 C pz
43 -1.639512 2 S px 12 1.484947 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435444D+00
MO Center= -8.2D-01, -5.2D-01, 9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.680184 1 C s 99 -4.694349 4 H s
100 -2.871186 4 H s 14 -2.832785 1 C s
107 2.175020 4 H pz 49 1.750386 2 S s
13 1.688198 1 C pz 105 -1.695965 4 H px
24 -1.594710 1 C d -1 11 -1.466506 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662144D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825025 2 S py 41 -1.573898 2 S py
47 -1.187814 2 S py 45 1.022524 2 S pz
42 -0.881823 2 S pz 48 -0.665508 2 S pz
51 0.620771 2 S py 38 0.360283 2 S py
52 0.347806 2 S pz 39 0.201859 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.714994D+00
MO Center= -1.2D+00, 3.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.092011 2 S px 49 -1.618665 2 S s
40 -1.538148 2 S px 46 -1.179031 2 S px
14 1.009301 1 C s 10 -0.857407 1 C s
101 0.859086 4 H s 42 0.815718 2 S pz
45 -0.805532 2 S pz 17 -0.764551 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902455D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.337470 2 S s 10 3.176014 1 C s
49 3.126302 2 S s 14 -2.970354 1 C s
45 -2.659681 2 S pz 43 -1.814097 2 S px
13 -1.766632 1 C pz 44 1.490164 2 S py
42 1.355802 2 S pz 11 -1.288453 1 C px
Vector 72 Occ=0.000000D+00 E= 2.116770D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.818174 2 S d -2 58 -0.538198 2 S d -2
56 -0.458407 2 S d 1 55 -0.391503 2 S d 0
79 0.387724 3 Cl py 76 -0.382171 3 Cl py
61 0.301542 2 S d 1 54 -0.276788 2 S d -1
82 -0.257485 3 Cl py 60 0.232697 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.126025D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.353801 1 C s 84 -1.074213 3 Cl s
57 -0.821068 2 S d 2 54 0.559647 2 S d -1
62 0.541434 2 S d 2 59 -0.385889 2 S d -1
15 0.374592 1 C px 56 -0.369998 2 S d 1
85 0.356433 3 Cl px 101 -0.310252 4 H s
Vector 74 Occ=0.000000D+00 E= 2.215661D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.724373 2 S d 0 60 -0.659582 2 S d 0
54 0.512126 2 S d -1 59 -0.466318 2 S d -1
53 0.458442 2 S d -2 58 -0.423312 2 S d -2
57 0.418217 2 S d 2 62 -0.380810 2 S d 2
12 0.368501 1 C py 44 -0.256565 2 S py
Vector 75 Occ=0.000000D+00 E= 2.221638D+00
MO Center= -1.7D-01, 1.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.526381 2 S s 10 -1.020311 1 C s
80 1.021491 3 Cl pz 13 0.986523 1 C pz
77 -0.963602 3 Cl pz 61 -0.811852 2 S d 1
100 -0.768343 4 H s 84 0.727026 3 Cl s
83 -0.715285 3 Cl pz 56 0.687931 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236324D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.809700 3 Cl py 76 1.664747 3 Cl py
82 1.041295 3 Cl py 80 -1.013939 3 Cl pz
77 0.932725 3 Cl pz 70 -0.651654 3 Cl py
83 0.583417 3 Cl pz 86 -0.509447 3 Cl py
71 -0.365109 3 Cl pz 87 -0.285433 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264274D+00
MO Center= -3.1D-01, 8.6D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.619467 2 S s 10 1.569278 1 C s
45 -0.959575 2 S pz 11 -0.889427 1 C px
80 -0.848871 3 Cl pz 84 0.850420 3 Cl s
78 0.840743 3 Cl px 100 -0.831311 4 H s
77 0.770053 3 Cl pz 59 0.730371 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.336080D+00
MO Center= 8.6D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.169497 1 C s 49 -2.799113 2 S s
10 -1.848464 1 C s 33 1.548093 2 S s
80 -0.939298 3 Cl pz 11 0.931818 1 C px
17 -0.908377 1 C pz 45 0.860608 2 S pz
77 0.812184 3 Cl pz 84 -0.815782 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.336367D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808146 3 Cl d 0 89 0.571336 3 Cl d -1
95 -0.533094 3 Cl d 0 92 0.466584 3 Cl d 2
94 -0.376882 3 Cl d -1 97 -0.307783 3 Cl d 2
44 0.171589 2 S py 25 0.138443 1 C d 0
24 0.097876 1 C d -1 106 -0.097538 4 H py
Vector 80 Occ=0.000000D+00 E= 2.362847D+00
MO Center= 7.5D-01, -1.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.455663 2 S s 78 1.031394 3 Cl px
75 -0.814828 3 Cl px 11 0.788171 1 C px
10 -0.737658 1 C s 45 0.712457 2 S pz
14 -0.703111 1 C s 89 -0.589686 3 Cl d -1
80 -0.558448 3 Cl pz 68 -0.552490 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.415622D+00
MO Center= 9.0D-01, -1.7D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.787706 3 Cl s 14 -1.430781 1 C s
78 1.340751 3 Cl px 10 1.116957 1 C s
33 -1.083829 2 S s 75 -1.027403 3 Cl px
15 -0.951750 1 C px 81 -0.734509 3 Cl px
68 -0.683622 3 Cl s 80 0.618541 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455745D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959066 3 Cl d -2 93 -0.822852 3 Cl d -2
91 -0.537345 3 Cl d 1 12 -0.461020 1 C py
96 0.461027 3 Cl d 1 23 -0.273445 1 C d -2
13 -0.258300 1 C pz 82 0.237166 3 Cl py
26 0.153206 1 C d 1 16 0.133103 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553109D+00
MO Center= 6.0D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.044684 2 S s 10 -2.715402 1 C s
14 1.868994 1 C s 99 1.497604 4 H s
45 1.367465 2 S pz 11 1.349396 1 C px
13 1.302269 1 C pz 43 0.974476 2 S px
100 -0.775571 4 H s 44 -0.766162 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663215D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427101 1 C py 4 -1.138805 1 C py
9 0.799575 1 C pz 12 -0.802811 1 C py
5 -0.638049 1 C pz 16 0.505345 1 C py
13 -0.449799 1 C pz 51 -0.333628 2 S py
17 0.283135 1 C pz 47 0.274061 2 S py
Vector 85 Occ=0.000000D+00 E= 2.692471D+00
MO Center= 2.8D-01, -2.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.183718 4 H s 68 -1.881023 3 Cl s
10 1.770085 1 C s 33 -1.630099 2 S s
13 -1.619333 1 C pz 11 1.539037 1 C px
78 1.232453 3 Cl px 43 -0.971591 2 S px
12 0.907280 1 C py 75 -0.812577 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.747720D+00
MO Center= -1.6D-01, -4.7D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.789829 1 C s 14 -4.393242 1 C s
99 -4.332009 4 H s 68 -2.090613 3 Cl s
49 1.851071 2 S s 78 1.556130 3 Cl px
13 1.359022 1 C pz 107 1.259394 4 H pz
98 1.242873 4 H s 101 1.064203 4 H s
Vector 87 Occ=0.000000D+00 E= 3.162017D+00
MO Center= -4.4D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685385 1 C d 0 25 -0.507733 1 C d 0
19 0.484559 1 C d -1 18 -0.416203 1 C d -2
22 0.395708 1 C d 2 103 0.391411 4 H py
24 -0.358959 1 C d -1 12 0.304604 1 C py
27 -0.293138 1 C d 2 23 0.247679 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.179893D+00
MO Center= -4.0D-01, -3.4D-01, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.743184 4 H s 10 -1.499117 1 C s
7 1.407954 1 C px 33 1.060236 2 S s
24 0.977464 1 C d -1 78 0.886019 3 Cl px
25 -0.871925 1 C d 0 84 0.809365 3 Cl s
68 -0.804966 3 Cl s 101 -0.804808 4 H s
Vector 89 Occ=0.000000D+00 E= 3.252472D+00
MO Center= -2.8D-01, -3.0D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.612314 3 Cl s 78 -2.057877 3 Cl px
7 -1.842458 1 C px 10 -1.460858 1 C s
11 -1.244983 1 C px 3 1.085804 1 C px
27 -1.080993 1 C d 2 75 0.926749 3 Cl px
97 0.783023 3 Cl d 2 14 0.735821 1 C s
Vector 90 Occ=0.000000D+00 E= 3.285986D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.905832 1 C d -2 23 -0.653838 1 C d -2
21 -0.507519 1 C d 1 20 0.389974 1 C d 0
26 0.366331 1 C d 1 25 -0.330870 1 C d 0
19 0.275708 1 C d -1 24 -0.233923 1 C d -1
22 0.225150 1 C d 2 82 0.192257 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.397604D+00
MO Center= -5.1D-01, -2.3D-01, 4.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.551800 4 H s 9 2.410740 1 C pz
10 1.731597 1 C s 8 -1.350689 1 C py
107 1.292907 4 H pz 5 -1.103536 1 C pz
100 -1.010566 4 H s 49 0.967156 2 S s
14 -0.917504 1 C s 106 -0.724389 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443647D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520507 1 C d 1 33 1.501034 2 S s
10 -1.288379 1 C s 9 1.198806 1 C pz
45 0.997839 2 S pz 99 -0.971639 4 H s
23 0.851908 1 C d -2 21 -0.722822 1 C d 1
8 -0.671666 1 C py 13 0.668048 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.511933D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.709652 1 C s 14 -1.558808 1 C s
49 1.254326 2 S s 33 -1.206467 2 S s
25 0.843253 1 C d 0 22 0.735959 1 C d 2
13 -0.693054 1 C pz 24 -0.679871 1 C d -1
99 -0.662133 4 H s 11 -0.631781 1 C px
Vector 94 Occ=0.000000D+00 E= 3.903627D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028839 4 H py 106 -0.845042 4 H py
104 0.576437 4 H pz 107 -0.473459 4 H pz
12 0.383794 1 C py 20 -0.331679 1 C d 0
25 0.304148 1 C d 0 19 -0.234494 1 C d -1
13 0.215032 1 C pz 24 0.215030 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.988309D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.124737 4 H px 102 1.117973 4 H px
33 1.015578 2 S s 11 0.954395 1 C px
49 0.870008 2 S s 13 0.651118 1 C pz
84 -0.606210 3 Cl s 104 0.425474 4 H pz
15 0.386599 1 C px 10 -0.373303 1 C s
Vector 96 Occ=0.000000D+00 E= 4.710240D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.700144 1 C s 100 -1.352855 4 H s
104 -1.034469 4 H pz 9 -0.654304 1 C pz
103 0.579592 4 H py 107 0.535331 4 H pz
19 0.516205 1 C d -1 102 0.500737 4 H px
84 0.477942 3 Cl s 21 -0.452277 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.913118D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030679 2 S s 30 -2.555973 2 S s
32 -1.937641 2 S s 49 1.796086 2 S s
14 -1.571188 1 C s 10 1.175022 1 C s
17 1.024325 1 C pz 45 -0.666336 2 S pz
16 -0.573908 1 C py 43 -0.478981 2 S px
Vector 98 Occ=0.000000D+00 E= 9.743811D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200055 3 Cl s 65 -2.677033 3 Cl s
67 -2.093029 3 Cl s 84 -2.006441 3 Cl s
68 1.846340 3 Cl s 14 1.273732 1 C s
10 -0.901165 1 C s 15 0.803009 1 C px
85 0.786907 3 Cl px 49 0.555717 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728335D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057237 2 S py
41 -0.829735 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523153 2 S py
42 -0.464884 2 S pz 47 -0.299684 2 S py
45 0.293112 2 S pz 48 -0.167907 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732009D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.138860 2 S px 34 -1.000131 2 S px
40 -0.798491 2 S px 39 -0.680246 2 S pz
36 0.597369 2 S pz 43 0.538963 2 S px
42 0.476829 2 S pz 38 0.381129 2 S py
35 -0.334695 2 S py 45 -0.308218 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757423D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161235 1 C s 14 -1.128234 1 C s
33 -1.101035 2 S s 49 1.067155 2 S s
39 -1.015852 2 S pz 36 0.875258 2 S pz
45 -0.841636 2 S pz 42 0.808082 2 S pz
37 -0.796809 2 S px 34 0.686640 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355441D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202334 1 C s 1 2.026002 1 C s
99 -0.691361 4 H s 6 0.667450 1 C s
49 -0.531815 2 S s 14 0.454605 1 C s
17 -0.255701 1 C pz 72 -0.248492 3 Cl px
69 -0.240714 3 Cl px 107 0.234715 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579670D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003115 3 Cl py 70 2.974215 3 Cl py
76 -2.113911 3 Cl py 74 1.682584 3 Cl pz
71 1.666392 3 Cl pz 77 -1.184381 3 Cl pz
79 1.104916 3 Cl py 80 0.619062 3 Cl pz
82 -0.525979 3 Cl py 83 -0.294695 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594961D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999052 3 Cl pz 71 2.974353 3 Cl pz
77 -2.136197 3 Cl pz 73 -1.680308 3 Cl py
70 -1.666470 3 Cl py 76 1.196868 3 Cl py
80 1.161649 3 Cl pz 49 0.782818 2 S s
79 -0.650848 3 Cl py 14 -0.588148 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691596D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.521863 3 Cl px 72 3.518610 3 Cl px
75 -2.717201 3 Cl px 78 1.931147 3 Cl px
10 1.485103 1 C s 68 -1.280048 3 Cl s
14 -1.164507 1 C s 84 0.768429 3 Cl s
11 0.702907 1 C px 49 0.476904 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890783D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880768 2 S s 28 -1.538686 2 S s
30 -1.366005 2 S s 31 0.912923 2 S s
32 -0.416221 2 S s 49 0.375741 2 S s
14 -0.333242 1 C s 10 0.221406 1 C s
17 0.218716 1 C pz 16 -0.122542 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157389D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918706 3 Cl s 63 -1.542475 3 Cl s
65 -1.457344 3 Cl s 66 0.998124 3 Cl s
67 -0.474276 3 Cl s 84 -0.460682 3 Cl s
68 0.414965 3 Cl s 14 0.282689 1 C s
10 -0.195461 1 C s 15 0.187916 1 C px
center of mass
--------------
x = 0.02104679 y = -0.02714764 z = 0.04845360
moments of inertia (a.u.)
------------------
153.475093965617 105.167342930736 -187.705973190184
105.167342930736 527.847847728629 65.444824370361
-187.705973190184 65.444824370361 447.707319154190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.104796 0.553016 0.553016 -1.210828
1 0 1 0 -0.218873 0.627671 0.627671 -1.474214
1 0 0 1 0.390649 -1.120276 -1.120276 2.631202
2 2 0 0 -24.105833 -113.958714 -113.958714 203.811594
2 1 1 0 0.209038 25.511386 25.511386 -50.813735
2 1 0 1 -0.373098 -45.533528 -45.533528 90.693959
2 0 2 0 -23.301274 -21.225669 -21.225669 19.150065
2 0 1 1 -0.327143 16.926218 16.926218 -34.179580
2 0 0 2 -22.900675 -41.952680 -41.952680 61.004684
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000017 -0.000001 0.000001
2 S -2.362861 0.793280 -1.415869 -0.000001 0.000002 -0.000004
3 Cl 2.523196 -0.588025 1.049525 -0.000039 -0.000003 0.000006
4 H -1.606297 -1.380676 2.464260 0.000023 0.000002 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.45 |
----------------------------------------
| WALL | 0.00 | 4.45 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -897.14013416 -1.1D-07 0.00004 0.00001 0.00035 0.00088 66.4
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 1.59850 0.00000
2 Stretch 1 3 1.75420 -0.00004
3 Stretch 1 4 1.08309 -0.00001
4 Bend 2 1 3 125.90944 0.00000
5 Bend 2 1 4 124.70366 0.00001
6 Bend 3 1 4 109.38690 -0.00001
7 Torsion 2 1 3 4 180.00000 -0.00000
8 Torsion 2 1 4 3 -180.00000 0.00000
9 Torsion 3 1 2 4 -179.99995 0.00000
10 Torsion 2 4 1 3 180.00000 -0.00000
11 Torsion 3 2 1 4 179.99995 -0.00000
12 Torsion 2 3 1 4 -180.00000 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -897.14013416 -1.1D-07 0.00004 0.00001 0.00035 0.00088 66.4
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 1.59850 0.00000
2 Stretch 1 3 1.75420 -0.00004
3 Stretch 1 4 1.08309 -0.00001
4 Bend 2 1 3 125.90944 0.00000
5 Bend 2 1 4 124.70366 0.00001
6 Bend 3 1 4 109.38690 -0.00001
7 Torsion 2 1 3 4 180.00000 -0.00000
8 Torsion 2 1 4 3 -180.00000 0.00000
9 Torsion 3 1 2 4 -179.99995 0.00000
10 Torsion 2 4 1 3 180.00000 -0.00000
11 Torsion 3 2 1 4 179.99995 -0.00000
12 Torsion 2 3 1 4 -180.00000 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 C 6.0000 -0.41391145 -0.24603179 0.43912163
2 S 16.0000 -1.25037241 0.41978559 -0.74924560
3 Cl 17.0000 1.33521767 -0.31116922 0.55538482
4 H 1.0000 -0.85001581 -0.73062258 1.30403016
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.0489332917
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2108280593 -1.4742143528 2.6312019171
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 1.59850 -0.06558
2 Stretch 1 3 1.75420 0.04045
3 Stretch 1 4 1.08309 -0.01776
4 Bend 2 1 3 125.90944 8.38683
5 Bend 2 1 4 124.70366 -0.08227
6 Bend 3 1 4 109.38690 -8.30456
7 Torsion 2 1 3 4 180.00000 0.00011
8 Torsion 2 1 4 3 -180.00000 -0.00012
9 Torsion 3 1 2 4 -179.99995 -0.00007
10 Torsion 2 4 1 3 180.00000 0.00012
11 Torsion 3 2 1 4 179.99995 0.00007
12 Torsion 2 3 1 4 -180.00000 -0.00011
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 C | 3.02072 | 1.59850
3 Cl | 1 C | 3.31495 | 1.75420
4 H | 1 C | 2.04674 | 1.08309
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 S | 1 C | 3 Cl | 125.91
2 S | 1 C | 4 H | 124.70
3 Cl | 1 C | 4 H | 109.39
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Task times cpu: 66.3s wall: 66.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 66.4
Time prior to 1st pass: 66.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254284
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -897.1401342069 -1.02D+03 2.12D-06 8.07D-09 67.1
d= 0,ls=0.0,diis 2 -897.1401342020 4.84D-09 1.34D-06 4.18D-08 67.7
Total DFT energy = -897.140134202018
One electron energy = -1477.648216230551
Coulomb energy = 519.164492575456
Exchange-Corr. energy = -59.705343838620
Nuclear repulsion energy = 121.048933291697
Numeric. integr. density = 39.999999960644
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015829D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886558D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410892 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030666D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563016 1 C s 2 0.463620 1 C s
Vector 4 Occ=2.000000D+00 E=-9.496799D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610299 3 Cl s 65 0.497680 3 Cl s
64 -0.326965 3 Cl s 63 -0.121799 3 Cl s
67 0.059994 3 Cl s 84 0.030839 3 Cl s
68 -0.028696 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.952812D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592808 2 S s 30 0.517251 2 S s
29 -0.320130 2 S s 28 -0.119611 2 S s
32 0.055043 2 S s 49 -0.026075 2 S s
Vector 6 Occ=2.000000D+00 E=-7.260880D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229182 3 Cl px 72 0.332381 3 Cl px
71 0.089391 3 Cl pz 75 0.052857 3 Cl px
70 -0.050082 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.252740D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076453 3 Cl py 71 0.603115 3 Cl pz
73 0.290999 3 Cl py 74 0.163041 3 Cl pz
76 0.045614 3 Cl py 77 0.025557 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.250864D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072817 3 Cl pz 70 -0.601078 3 Cl py
74 0.290002 3 Cl pz 73 -0.162482 3 Cl py
69 -0.102505 3 Cl px 77 0.045268 3 Cl pz
72 -0.027709 3 Cl px 76 -0.025363 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.915004D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508288 2 S pz 37 0.400356 2 S px
38 -0.284788 2 S py 36 0.271636 2 S pz
34 0.213946 2 S px 35 -0.152195 2 S py
42 0.044413 2 S pz 40 0.034925 2 S px
Vector 10 Occ=2.000000D+00 E=-5.914781D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617149 2 S py 39 0.345780 2 S pz
35 0.329587 2 S py 36 0.184663 2 S pz
41 0.052256 2 S py 42 0.029278 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.906518D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583052 2 S px 39 -0.349491 2 S pz
34 0.311752 2 S px 38 0.195813 2 S py
36 -0.186877 2 S pz 35 0.104704 2 S py
40 0.048716 2 S px 42 -0.029229 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.038054D-01
MO Center= 5.4D-01, -2.4D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.475550 3 Cl s 68 0.432893 3 Cl s
66 -0.314566 3 Cl s 6 0.287094 1 C s
32 0.172975 2 S s 65 -0.169529 3 Cl s
84 -0.122224 3 Cl s 2 -0.105749 1 C s
31 -0.098682 2 S s 33 0.094823 2 S s
Vector 13 Occ=2.000000D+00 E=-7.936036D-01
MO Center= -3.6D-01, 1.6D-02, -2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.461146 2 S s 67 -0.343796 3 Cl s
68 -0.319043 3 Cl s 33 0.258996 2 S s
31 -0.256396 2 S s 6 0.231393 1 C s
66 0.221639 3 Cl s 30 -0.152805 2 S s
10 0.129670 1 C s 65 0.119940 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.117187D-01
MO Center= -3.3D-01, -2.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371283 2 S s 6 -0.297686 1 C s
33 0.271804 2 S s 68 0.225915 3 Cl s
10 -0.218661 1 C s 67 0.205392 3 Cl s
31 -0.199139 2 S s 99 -0.187378 4 H s
78 0.147954 3 Cl px 9 -0.140223 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.855967D-01
MO Center= 2.1D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.316325 3 Cl px 7 -0.210255 1 C px
69 -0.200018 3 Cl px 68 0.160282 3 Cl s
99 0.160548 4 H s 75 0.145365 3 Cl px
9 0.142215 1 C pz 43 -0.139602 2 S px
3 -0.135116 1 C px 67 0.131891 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.374290D-01
MO Center= -6.8D-01, 2.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325180 2 S s 32 0.281327 2 S s
45 -0.265440 2 S pz 78 -0.210903 3 Cl px
43 -0.164847 2 S px 7 0.157406 1 C px
9 0.154711 1 C pz 31 -0.153532 2 S s
42 -0.154117 2 S pz 44 0.148720 2 S py
Vector 17 Occ=2.000000D+00 E=-3.999046D-01
MO Center= 3.9D-01, -1.9D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.353997 3 Cl py 70 -0.218930 3 Cl py
8 0.197730 1 C py 80 0.198337 3 Cl pz
82 0.192385 3 Cl py 44 0.177345 2 S py
76 0.162182 3 Cl py 12 0.149372 1 C py
4 0.124019 1 C py 71 -0.122662 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.370060D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.468837 3 Cl pz 83 0.307716 3 Cl pz
71 -0.290415 3 Cl pz 79 -0.262680 3 Cl py
77 0.221156 3 Cl pz 82 -0.172407 3 Cl py
70 0.162713 3 Cl py 76 -0.123909 3 Cl py
49 -0.106538 2 S s 45 0.093170 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.117142D-01
MO Center= -9.6D-02, 2.3D-02, -4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.340030 2 S py 79 -0.330304 3 Cl py
82 -0.230728 3 Cl py 70 0.202154 3 Cl py
45 0.190512 2 S pz 80 -0.185062 3 Cl pz
41 0.172137 2 S py 47 0.169648 2 S py
76 -0.154312 3 Cl py 8 0.133076 1 C py
Vector 20 Occ=2.000000D+00 E=-2.625738D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.459022 2 S px 46 0.287012 2 S px
45 -0.265354 2 S pz 40 0.231135 2 S px
78 0.161455 3 Cl px 48 -0.159794 2 S pz
37 -0.158445 2 S px 44 0.148673 2 S py
42 -0.132168 2 S pz 81 0.115265 3 Cl px
Vector 21 Occ=0.000000D+00 E=-1.119687D-01
MO Center= -6.5D-01, 6.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372957 1 C py 44 -0.355595 2 S py
47 -0.328672 2 S py 8 0.289583 1 C py
16 0.222868 1 C py 13 0.208960 1 C pz
45 -0.199233 2 S pz 4 0.189915 1 C py
48 -0.184148 2 S pz 9 0.162247 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.706746D-02
MO Center= 1.1D-01, -4.0D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.725926 1 C s 84 -1.734063 3 Cl s
101 -1.164404 4 H s 49 -1.092140 2 S s
10 0.793713 1 C s 85 0.795635 3 Cl px
15 0.542546 1 C px 81 0.423882 3 Cl px
50 -0.394813 2 S px 6 0.330910 1 C s
Vector 23 Occ=0.000000D+00 E=-3.558209D-03
MO Center= -1.1D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.513553 4 H s 84 -2.182112 3 Cl s
15 1.605052 1 C px 85 0.975087 3 Cl px
17 -0.813036 1 C pz 14 0.645233 1 C s
16 0.455529 1 C py 50 -0.454517 2 S px
68 -0.238069 3 Cl s 100 0.229131 4 H s
Vector 24 Occ=0.000000D+00 E= 3.027438D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.131439 3 Cl s 49 0.977455 2 S s
52 -0.897449 2 S pz 15 -0.711726 1 C px
101 -0.683939 4 H s 17 0.582431 1 C pz
50 -0.513178 2 S px 85 -0.510961 3 Cl px
51 0.502822 2 S py 33 -0.436859 2 S s
Vector 25 Occ=0.000000D+00 E= 3.435907D-02
MO Center= 2.5D-01, 5.6D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.852724 2 S s 101 -2.896131 4 H s
17 2.534034 1 C pz 84 -1.599768 3 Cl s
50 1.522634 2 S px 15 1.421976 1 C px
16 -1.419766 1 C py 85 1.139910 3 Cl px
52 1.006707 2 S pz 100 -0.636085 4 H s
Vector 26 Occ=0.000000D+00 E= 4.871769D-02
MO Center= -6.4D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.033933 2 S py 47 -0.612231 2 S py
52 0.579289 2 S pz 48 -0.343020 2 S pz
86 0.316128 3 Cl py 82 -0.226339 3 Cl py
16 0.222564 1 C py 87 0.177121 3 Cl pz
83 -0.126813 3 Cl pz 17 0.124695 1 C pz
Vector 27 Occ=0.000000D+00 E= 5.944116D-02
MO Center= -1.1D+00, -5.9D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.993476 2 S s 14 -4.621960 1 C s
101 -2.517084 4 H s 52 2.424374 2 S pz
17 2.220500 1 C pz 51 -1.358326 2 S py
16 -1.244100 1 C py 87 -0.733210 3 Cl pz
50 0.642967 2 S px 46 0.540571 2 S px
Vector 28 Occ=0.000000D+00 E= 8.446551D-02
MO Center= -2.7D-01, -1.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.841475 1 C s 84 -3.898077 3 Cl s
15 2.996266 1 C px 101 -1.714785 4 H s
50 -1.289776 2 S px 49 0.941789 2 S s
52 0.939321 2 S pz 87 0.867266 3 Cl pz
85 0.591618 3 Cl px 51 -0.526292 2 S py
Vector 29 Occ=0.000000D+00 E= 8.467925D-02
MO Center= 2.9D-01, -3.6D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323140 2 S py 86 -1.159492 3 Cl py
52 0.741334 2 S pz 87 -0.649636 3 Cl pz
47 -0.457373 2 S py 82 0.454461 3 Cl py
16 -0.371381 1 C py 48 -0.256258 2 S pz
83 0.254624 3 Cl pz 17 -0.208076 1 C pz
Vector 30 Occ=0.000000D+00 E= 9.087028D-02
MO Center= 9.1D-01, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.685083 3 Cl s 49 -1.337865 2 S s
50 -1.298291 2 S px 85 1.095110 3 Cl px
81 -1.004085 3 Cl px 15 -0.760261 1 C px
10 -0.746982 1 C s 46 0.726996 2 S px
17 -0.646390 1 C pz 100 0.636801 4 H s
Vector 31 Occ=0.000000D+00 E= 1.050887D-01
MO Center= -1.6D-01, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.537849 1 C py 86 -1.539253 3 Cl py
17 1.421899 1 C pz 51 -1.427892 2 S py
87 -0.862413 3 Cl pz 52 -0.800021 2 S pz
12 -0.381869 1 C py 82 0.328467 3 Cl py
13 -0.213954 1 C pz 83 0.184034 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.107807D-01
MO Center= 6.6D-02, -2.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.331173 2 S s 17 3.602082 1 C pz
15 3.249580 1 C px 101 -2.355871 4 H s
16 -2.018170 1 C py 84 -1.978885 3 Cl s
87 -1.733049 3 Cl pz 14 -1.500329 1 C s
86 0.970993 3 Cl py 33 0.871923 2 S s
Vector 33 Occ=0.000000D+00 E= 1.183807D-01
MO Center= -4.8D-01, -1.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.923940 1 C s 49 -10.584405 2 S s
101 3.961622 4 H s 84 -3.910732 3 Cl s
17 -3.845452 1 C pz 16 2.154530 1 C py
50 -1.979123 2 S px 48 -1.222101 2 S pz
10 1.189142 1 C s 100 -1.106199 4 H s
Vector 34 Occ=0.000000D+00 E= 1.291063D-01
MO Center= -1.2D+00, -6.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.753946 1 C s 101 -6.497131 4 H s
49 -3.804110 2 S s 15 -2.965964 1 C px
17 2.201307 1 C pz 16 -1.233348 1 C py
48 -0.998877 2 S pz 52 -1.001507 2 S pz
100 -0.807699 4 H s 33 -0.802931 2 S s
Vector 35 Occ=0.000000D+00 E= 1.452122D-01
MO Center= -8.7D-01, 3.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.968389 1 C s 49 -13.549977 2 S s
84 -9.405581 3 Cl s 52 -4.053157 2 S pz
50 -3.239652 2 S px 17 -3.182976 1 C pz
85 3.181780 3 Cl px 51 2.270899 2 S py
16 1.783360 1 C py 15 1.686845 1 C px
Vector 36 Occ=0.000000D+00 E= 1.715687D-01
MO Center= -1.5D-01, -2.6D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.221776 2 S s 84 -9.629250 3 Cl s
14 -8.682358 1 C s 17 8.682025 1 C pz
15 6.712387 1 C px 52 5.236952 2 S pz
101 -5.261655 4 H s 16 -4.864352 1 C py
85 3.171365 3 Cl px 50 3.112457 2 S px
Vector 37 Occ=0.000000D+00 E= 1.933609D-01
MO Center= -3.2D-01, -3.7D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.728634 3 Cl s 14 10.071143 1 C s
49 -7.567939 2 S s 17 -6.267937 1 C pz
101 5.712863 4 H s 15 5.376296 1 C px
100 3.839292 4 H s 16 3.511801 1 C py
85 3.074280 3 Cl px 50 -1.614783 2 S px
Vector 38 Occ=0.000000D+00 E= 3.095804D-01
MO Center= -1.1D+00, 4.3D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.221347 2 S py 51 -1.587293 2 S py
48 1.244578 2 S pz 52 -0.889329 2 S pz
44 -0.732421 2 S py 45 -0.410361 2 S pz
60 -0.161998 2 S d 0 12 -0.144544 1 C py
93 -0.135142 3 Cl d -2 86 0.123586 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.194146D-01
MO Center= -8.4D-01, 5.7D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.996933 2 S s 14 -3.922459 1 C s
17 3.793900 1 C pz 48 2.461226 2 S pz
16 -2.125643 1 C py 101 -1.744447 4 H s
47 -1.378976 2 S py 15 1.303995 1 C px
100 -1.261215 4 H s 46 0.925525 2 S px
Vector 40 Occ=0.000000D+00 E= 3.263085D-01
MO Center= -1.4D+00, 3.7D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.283174 2 S s 46 2.692590 2 S px
15 1.914583 1 C px 50 -1.741091 2 S px
84 -1.702982 3 Cl s 52 1.225217 2 S pz
17 1.150626 1 C pz 101 -1.085742 4 H s
14 -1.025719 1 C s 43 -0.830989 2 S px
Vector 41 Occ=0.000000D+00 E= 3.534459D-01
MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.639618 2 S py 58 -0.455791 2 S d -2
48 0.358369 2 S pz 51 -0.287947 2 S py
61 0.255371 2 S d 1 60 0.248493 2 S d 0
93 0.247965 3 Cl d -2 16 -0.238766 1 C py
23 -0.236599 1 C d -2 44 -0.226570 2 S py
Vector 42 Occ=0.000000D+00 E= 3.731173D-01
MO Center= 5.2D-02, 1.0D-02, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.631007 2 S py 82 0.484164 3 Cl py
51 -0.479449 2 S py 86 -0.476951 3 Cl py
16 0.372187 1 C py 48 0.353534 2 S pz
44 -0.335724 2 S py 58 0.314058 2 S d -2
93 0.283841 3 Cl d -2 95 -0.279979 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.772529D-01
MO Center= 4.5D-01, -1.8D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.293378 1 C px 101 2.055318 4 H s
100 1.923222 4 H s 81 1.901736 3 Cl px
17 -1.682832 1 C pz 14 -1.385202 1 C s
84 -1.367931 3 Cl s 46 -1.318168 2 S px
85 -1.212367 3 Cl px 16 0.942860 1 C py
Vector 44 Occ=0.000000D+00 E= 3.844179D-01
MO Center= -5.2D-01, 1.2D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.303041 1 C s 84 -2.573697 3 Cl s
101 -2.553569 4 H s 17 2.339537 1 C pz
100 -1.634485 4 H s 49 1.575167 2 S s
16 -1.310794 1 C py 85 1.289358 3 Cl px
11 -1.273797 1 C px 81 -1.136069 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.051980D-01
MO Center= 3.4D-01, -2.8D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.650946 1 C pz 49 3.591287 2 S s
101 -3.090062 4 H s 100 -2.265121 4 H s
10 2.134078 1 C s 16 -2.045551 1 C py
87 -1.451450 3 Cl pz 84 1.347523 3 Cl s
48 -1.325035 2 S pz 33 -1.185092 2 S s
Vector 46 Occ=0.000000D+00 E= 4.262582D-01
MO Center= 7.5D-01, -1.8D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.197364 3 Cl py 86 -0.906995 3 Cl py
83 0.670861 3 Cl pz 87 -0.508173 3 Cl pz
79 -0.492983 3 Cl py 95 0.353897 3 Cl d 0
58 0.315970 2 S d -2 80 -0.276210 3 Cl pz
94 0.250203 3 Cl d -1 93 0.236569 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.308268D-01
MO Center= 7.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.432191 1 C s 100 -2.336963 4 H s
81 2.140486 3 Cl px 84 -1.591458 3 Cl s
49 -1.518679 2 S s 11 1.430390 1 C px
101 -1.423159 4 H s 10 1.071806 1 C s
13 1.062095 1 C pz 68 -0.930772 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.476764D-01
MO Center= 4.2D-01, -1.9D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.869144 2 S s 14 -1.509317 1 C s
100 -1.485229 4 H s 17 1.038059 1 C pz
13 1.025988 1 C pz 46 0.867207 2 S px
101 -0.830569 4 H s 11 0.672583 1 C px
10 0.594814 1 C s 81 0.597200 3 Cl px
Vector 49 Occ=0.000000D+00 E= 4.668300D-01
MO Center= 6.6D-01, -8.3D-02, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.331007 3 Cl py 86 -0.922836 3 Cl py
83 0.745738 3 Cl pz 47 -0.707567 2 S py
79 -0.602330 3 Cl py 87 -0.517047 3 Cl pz
51 0.418792 2 S py 48 -0.396436 2 S pz
95 -0.370421 3 Cl d 0 80 -0.337474 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.733192D-01
MO Center= 4.3D-01, -2.9D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.125628 2 S s 14 -9.162181 1 C s
17 4.903441 1 C pz 101 -3.952957 4 H s
84 2.817853 3 Cl s 16 -2.747300 1 C py
52 2.068505 2 S pz 50 1.783981 2 S px
83 -1.650813 3 Cl pz 51 -1.158938 2 S py
Vector 51 Occ=0.000000D+00 E= 4.812110D-01
MO Center= 1.8D-01, -1.5D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.853483 3 Cl py 83 0.478195 3 Cl pz
12 0.469921 1 C py 79 -0.460836 3 Cl py
16 -0.432685 1 C py 8 -0.422883 1 C py
51 0.386493 2 S py 86 -0.380604 3 Cl py
93 -0.327780 3 Cl d -2 60 0.320150 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.142704D-01
MO Center= -4.0D-01, -4.1D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.743427 4 H s 84 3.576532 3 Cl s
11 -2.802949 1 C px 15 -1.691889 1 C px
81 -1.414620 3 Cl px 10 1.321657 1 C s
33 -1.324500 2 S s 13 0.976867 1 C pz
68 0.840333 3 Cl s 49 -0.729788 2 S s
Vector 53 Occ=0.000000D+00 E= 5.556617D-01
MO Center= -5.5D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.470616 1 C py 16 -1.254414 1 C py
13 0.823954 1 C pz 51 0.794836 2 S py
17 -0.702822 1 C pz 8 -0.684984 1 C py
86 0.681721 3 Cl py 82 -0.653747 3 Cl py
47 -0.577571 2 S py 52 0.445331 2 S pz
Vector 54 Occ=0.000000D+00 E= 5.991824D-01
MO Center= -7.2D-01, -2.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.258769 2 S s 14 -3.816577 1 C s
13 3.304335 1 C pz 100 -3.172565 4 H s
49 2.532903 2 S s 10 2.410901 1 C s
12 -1.851351 1 C py 17 1.552193 1 C pz
99 -1.418054 4 H s 32 -1.245056 2 S s
Vector 55 Occ=0.000000D+00 E= 6.410159D-01
MO Center= -3.6D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.092558 1 C s 49 -2.350575 2 S s
11 2.017322 1 C px 10 -1.574548 1 C s
17 -1.024049 1 C pz 52 -0.939129 2 S pz
48 0.868011 2 S pz 33 0.835859 2 S s
83 -0.829085 3 Cl pz 84 -0.818227 3 Cl s
Vector 56 Occ=0.000000D+00 E= 6.798516D-01
MO Center= -3.3D-01, 2.6D-02, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.647230 2 S s 10 6.036239 1 C s
14 -5.798005 1 C s 33 -4.287531 2 S s
84 -3.054241 3 Cl s 15 2.597369 1 C px
52 2.385354 2 S pz 99 -1.587135 4 H s
11 -1.504090 1 C px 48 -1.448863 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.326631D-01
MO Center= 4.4D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.864732 1 C s 84 -4.968633 3 Cl s
10 -2.841612 1 C s 15 1.876539 1 C px
49 -1.575980 2 S s 99 1.549184 4 H s
13 -1.450710 1 C pz 85 1.293375 3 Cl px
6 0.979135 1 C s 68 0.931583 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.930949D-01
MO Center= -3.1D-01, -2.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.582831 1 C py 13 0.886855 1 C pz
47 -0.708060 2 S py 106 -0.707769 4 H py
82 -0.677302 3 Cl py 51 0.504223 2 S py
16 -0.494199 1 C py 93 0.458025 3 Cl d -2
48 -0.396706 2 S pz 107 -0.396549 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.104456D-01
MO Center= -2.5D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.375491 2 S s 14 -3.619351 1 C s
10 3.202256 1 C s 33 -3.192005 2 S s
13 -3.139455 1 C pz 17 2.358107 1 C pz
101 -1.808576 4 H s 12 1.758988 1 C py
99 1.718657 4 H s 50 1.549935 2 S px
Vector 60 Occ=0.000000D+00 E= 8.856588D-01
MO Center= -9.4D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.288629 2 S s 14 -4.155053 1 C s
17 2.503221 1 C pz 16 -1.402502 1 C py
15 1.378240 1 C px 32 -1.301825 2 S s
33 1.181174 2 S s 6 -1.096009 1 C s
11 -1.045096 1 C px 10 0.882734 1 C s
Vector 61 Occ=0.000000D+00 E= 9.521973D-01
MO Center= 8.8D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.194526 3 Cl s 10 -1.988534 1 C s
15 -1.774312 1 C px 49 -1.601590 2 S s
99 1.527594 4 H s 11 -1.392207 1 C px
85 -1.391267 3 Cl px 67 1.343742 3 Cl s
13 -0.912298 1 C pz 14 -0.751923 1 C s
Vector 62 Occ=0.000000D+00 E= 9.966337D-01
MO Center= -3.4D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.174883 1 C d -2 26 -0.658261 1 C d 1
106 0.545793 4 H py 93 0.528892 3 Cl d -2
60 0.437892 2 S d 0 82 -0.415016 3 Cl py
59 0.309587 2 S d -1 107 0.305797 4 H pz
96 -0.296326 3 Cl d 1 47 0.271430 2 S py
Vector 63 Occ=0.000000D+00 E= 1.048343D+00
MO Center= -7.9D-01, -1.9D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.213980 2 S s 10 -4.427826 1 C s
11 2.919202 1 C px 13 2.409910 1 C pz
48 1.703956 2 S pz 12 -1.350222 1 C py
45 1.291004 2 S pz 99 1.245393 4 H s
105 -1.108517 4 H px 100 -1.044258 4 H s
Vector 64 Occ=0.000000D+00 E= 1.075641D+00
MO Center= -4.9D-01, -3.3D-01, 5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.183377 1 C d 0 106 -1.165714 4 H py
24 0.836640 1 C d -1 27 0.683222 1 C d 2
107 -0.653128 4 H pz 58 0.419245 2 S d -2
44 0.368955 2 S py 60 0.345565 2 S d 0
59 0.244309 2 S d -1 61 -0.234897 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.192756D+00
MO Center= 9.9D-01, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.504969 3 Cl s 84 -3.876884 3 Cl s
11 -3.248965 1 C px 10 -2.646179 1 C s
49 2.652160 2 S s 67 -2.510672 3 Cl s
14 2.396789 1 C s 81 -2.368798 3 Cl px
85 1.930008 3 Cl px 15 1.744128 1 C px
Vector 66 Occ=0.000000D+00 E= 1.282786D+00
MO Center= -6.0D-01, -3.0D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.083724 1 C s 68 -2.853802 3 Cl s
100 -2.393349 4 H s 49 2.099387 2 S s
17 1.799265 1 C pz 84 1.750130 3 Cl s
27 1.729323 1 C d 2 14 -1.641264 1 C s
101 -1.456219 4 H s 78 1.335337 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.348645D+00
MO Center= -2.4D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.046177 2 S s 10 4.608594 1 C s
14 -4.501629 1 C s 33 -3.836556 2 S s
13 -2.650346 1 C pz 45 -2.271509 2 S pz
26 -2.012271 1 C d 1 17 1.920615 1 C pz
43 -1.639512 2 S px 12 1.484935 1 C py
Vector 68 Occ=0.000000D+00 E= 1.435445D+00
MO Center= -8.2D-01, -5.2D-01, 9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.680157 1 C s 99 -4.694344 4 H s
100 -2.871209 4 H s 14 -2.832739 1 C s
107 2.175033 4 H pz 49 1.750338 2 S s
13 1.688222 1 C pz 105 -1.695958 4 H px
24 -1.594695 1 C d -1 11 -1.466496 1 C px
Vector 69 Occ=0.000000D+00 E= 1.662135D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825027 2 S py 41 -1.573898 2 S py
47 -1.187819 2 S py 45 1.022525 2 S pz
42 -0.881823 2 S pz 48 -0.665511 2 S pz
51 0.620774 2 S py 38 0.360283 2 S py
52 0.347808 2 S pz 39 0.201859 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.714985D+00
MO Center= -1.2D+00, 3.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.092021 2 S px 49 -1.618694 2 S s
40 -1.538148 2 S px 46 -1.179036 2 S px
14 1.009339 1 C s 10 -0.857437 1 C s
101 0.859095 4 H s 42 0.815716 2 S pz
45 -0.805524 2 S pz 17 -0.764565 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.902445D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.337470 2 S s 10 3.176016 1 C s
49 3.126298 2 S s 14 -2.970357 1 C s
45 -2.659676 2 S pz 43 -1.814095 2 S px
13 -1.766634 1 C pz 44 1.490161 2 S py
42 1.355799 2 S pz 11 -1.288445 1 C px
Vector 72 Occ=0.000000D+00 E= 2.116759D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.818180 2 S d -2 58 -0.538204 2 S d -2
56 -0.458411 2 S d 1 55 -0.391504 2 S d 0
79 0.387670 3 Cl py 76 -0.382122 3 Cl py
61 0.301545 2 S d 1 54 -0.276788 2 S d -1
82 -0.257454 3 Cl py 60 0.232700 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.126015D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.353846 1 C s 84 -1.074258 3 Cl s
57 -0.821067 2 S d 2 54 0.559648 2 S d -1
62 0.541436 2 S d 2 59 -0.385890 2 S d -1
15 0.374616 1 C px 56 -0.370006 2 S d 1
85 0.356441 3 Cl px 101 -0.310235 4 H s
Vector 74 Occ=0.000000D+00 E= 2.215651D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.724372 2 S d 0 60 -0.659582 2 S d 0
54 0.512125 2 S d -1 59 -0.466318 2 S d -1
53 0.458450 2 S d -2 58 -0.423320 2 S d -2
57 0.418217 2 S d 2 62 -0.380810 2 S d 2
12 0.368508 1 C py 44 -0.256569 2 S py
Vector 75 Occ=0.000000D+00 E= 2.221634D+00
MO Center= -1.7D-01, 1.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.526403 2 S s 10 -1.020325 1 C s
80 1.021405 3 Cl pz 13 0.986545 1 C pz
77 -0.963530 3 Cl pz 61 -0.811869 2 S d 1
100 -0.768397 4 H s 84 0.727011 3 Cl s
83 -0.715235 3 Cl pz 56 0.687943 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.236329D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.809716 3 Cl py 76 1.664763 3 Cl py
82 1.041302 3 Cl py 80 -1.013948 3 Cl pz
77 0.932734 3 Cl pz 70 -0.651661 3 Cl py
83 0.583421 3 Cl pz 86 -0.509452 3 Cl py
71 -0.365113 3 Cl pz 87 -0.285436 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.264271D+00
MO Center= -3.1D-01, 8.6D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.619699 2 S s 10 1.569470 1 C s
45 -0.959697 2 S pz 11 -0.889548 1 C px
80 -0.848874 3 Cl pz 84 0.850365 3 Cl s
78 0.840637 3 Cl px 100 -0.831269 4 H s
77 0.770060 3 Cl pz 59 0.730426 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.336083D+00
MO Center= 8.6D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.169443 1 C s 49 -2.799115 2 S s
10 -1.848467 1 C s 33 1.548161 2 S s
80 -0.939400 3 Cl pz 11 0.931860 1 C px
17 -0.908356 1 C pz 45 0.860632 2 S pz
77 0.812274 3 Cl pz 84 -0.815697 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.336373D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.808146 3 Cl d 0 89 0.571336 3 Cl d -1
95 -0.533093 3 Cl d 0 92 0.466585 3 Cl d 2
94 -0.376882 3 Cl d -1 97 -0.307783 3 Cl d 2
44 0.171587 2 S py 25 0.138441 1 C d 0
24 0.097875 1 C d -1 106 -0.097537 4 H py
Vector 80 Occ=0.000000D+00 E= 2.362849D+00
MO Center= 7.5D-01, -1.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.455505 2 S s 78 1.031369 3 Cl px
75 -0.814809 3 Cl px 11 0.788067 1 C px
10 -0.737488 1 C s 45 0.712366 2 S pz
14 -0.703298 1 C s 89 -0.589748 3 Cl d -1
80 -0.558456 3 Cl pz 68 -0.552454 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.415626D+00
MO Center= 9.0D-01, -1.7D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.787738 3 Cl s 14 -1.430802 1 C s
78 1.340818 3 Cl px 10 1.116982 1 C s
33 -1.083831 2 S s 75 -1.027460 3 Cl px
15 -0.951777 1 C px 81 -0.734537 3 Cl px
68 -0.683640 3 Cl s 80 0.618546 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455750D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959068 3 Cl d -2 93 -0.822852 3 Cl d -2
91 -0.537346 3 Cl d 1 12 -0.461018 1 C py
96 0.461027 3 Cl d 1 23 -0.273444 1 C d -2
13 -0.258299 1 C pz 82 0.237175 3 Cl py
26 0.153205 1 C d 1 16 0.133103 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553112D+00
MO Center= 6.0D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.044628 2 S s 10 -2.715372 1 C s
14 1.868960 1 C s 99 1.497613 4 H s
45 1.367434 2 S pz 11 1.349362 1 C px
13 1.302249 1 C pz 43 0.974458 2 S px
100 -0.775574 4 H s 44 -0.766144 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663217D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.427101 1 C py 4 -1.138805 1 C py
9 0.799575 1 C pz 12 -0.802810 1 C py
5 -0.638049 1 C pz 16 0.505345 1 C py
13 -0.449798 1 C pz 51 -0.333628 2 S py
17 0.283135 1 C pz 47 0.274061 2 S py
Vector 85 Occ=0.000000D+00 E= 2.692473D+00
MO Center= 2.8D-01, -2.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.183709 4 H s 68 -1.881025 3 Cl s
10 1.770076 1 C s 33 -1.630069 2 S s
13 -1.619311 1 C pz 11 1.539038 1 C px
78 1.232449 3 Cl px 43 -0.971575 2 S px
12 0.907268 1 C py 75 -0.812573 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.747723D+00
MO Center= -1.6D-01, -4.7D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.789804 1 C s 14 -4.393232 1 C s
99 -4.332012 4 H s 68 -2.090601 3 Cl s
49 1.851065 2 S s 78 1.556121 3 Cl px
13 1.359033 1 C pz 107 1.259394 4 H pz
98 1.242874 4 H s 101 1.064204 4 H s
Vector 87 Occ=0.000000D+00 E= 3.162018D+00
MO Center= -4.4D-01, -3.0D-01, 5.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685385 1 C d 0 25 -0.507733 1 C d 0
19 0.484560 1 C d -1 18 -0.416202 1 C d -2
22 0.395708 1 C d 2 103 0.391410 4 H py
24 -0.358960 1 C d -1 12 0.304602 1 C py
27 -0.293139 1 C d 2 23 0.247679 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.179895D+00
MO Center= -4.0D-01, -3.4D-01, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.743188 4 H s 10 -1.499113 1 C s
7 1.407953 1 C px 33 1.060230 2 S s
24 0.977463 1 C d -1 78 0.886021 3 Cl px
25 -0.871925 1 C d 0 84 0.809365 3 Cl s
68 -0.804967 3 Cl s 101 -0.804809 4 H s
Vector 89 Occ=0.000000D+00 E= 3.252474D+00
MO Center= -2.8D-01, -3.0D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.612313 3 Cl s 78 -2.057878 3 Cl px
7 -1.842453 1 C px 10 -1.460873 1 C s
11 -1.244980 1 C px 3 1.085803 1 C px
27 -1.080994 1 C d 2 75 0.926750 3 Cl px
97 0.783022 3 Cl d 2 14 0.735831 1 C s
Vector 90 Occ=0.000000D+00 E= 3.285987D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.905833 1 C d -2 23 -0.653838 1 C d -2
21 -0.507519 1 C d 1 20 0.389974 1 C d 0
26 0.366331 1 C d 1 25 -0.330870 1 C d 0
19 0.275708 1 C d -1 24 -0.233922 1 C d -1
22 0.225149 1 C d 2 82 0.192257 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.397605D+00
MO Center= -5.1D-01, -2.3D-01, 4.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.551800 4 H s 9 2.410746 1 C pz
10 1.731583 1 C s 8 -1.350692 1 C py
107 1.292908 4 H pz 5 -1.103539 1 C pz
100 -1.010567 4 H s 49 0.967167 2 S s
14 -0.917509 1 C s 106 -0.724390 4 H py
Vector 92 Occ=0.000000D+00 E= 3.443649D+00
MO Center= -3.5D-01, -2.8D-01, 5.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520502 1 C d 1 33 1.501030 2 S s
10 -1.288389 1 C s 9 1.198791 1 C pz
45 0.997835 2 S pz 99 -0.971620 4 H s
23 0.851905 1 C d -2 21 -0.722823 1 C d 1
8 -0.671658 1 C py 13 0.668042 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.511934D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.709646 1 C s 14 -1.558803 1 C s
49 1.254323 2 S s 33 -1.206469 2 S s
25 0.843250 1 C d 0 22 0.735960 1 C d 2
13 -0.693054 1 C pz 24 -0.679869 1 C d -1
99 -0.662119 4 H s 11 -0.631776 1 C px
Vector 94 Occ=0.000000D+00 E= 3.903630D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028840 4 H py 106 -0.845041 4 H py
104 0.576438 4 H pz 107 -0.473459 4 H pz
12 0.383794 1 C py 20 -0.331678 1 C d 0
25 0.304147 1 C d 0 19 -0.234493 1 C d -1
13 0.215032 1 C pz 24 0.215029 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.988313D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.124737 4 H px 102 1.117974 4 H px
33 1.015578 2 S s 11 0.954396 1 C px
49 0.870006 2 S s 13 0.651118 1 C pz
84 -0.606209 3 Cl s 104 0.425474 4 H pz
15 0.386599 1 C px 10 -0.373304 1 C s
Vector 96 Occ=0.000000D+00 E= 4.710243D+00
MO Center= -7.1D-01, -5.7D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.700143 1 C s 100 -1.352855 4 H s
104 -1.034469 4 H pz 9 -0.654303 1 C pz
103 0.579592 4 H py 107 0.535332 4 H pz
19 0.516205 1 C d -1 102 0.500737 4 H px
84 0.477943 3 Cl s 21 -0.452276 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.913104D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030679 2 S s 30 -2.555973 2 S s
32 -1.937642 2 S s 49 1.796088 2 S s
14 -1.571191 1 C s 10 1.175026 1 C s
17 1.024327 1 C pz 45 -0.666338 2 S pz
16 -0.573909 1 C py 43 -0.478982 2 S px
Vector 98 Occ=0.000000D+00 E= 9.743818D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200055 3 Cl s 65 -2.677033 3 Cl s
67 -2.093029 3 Cl s 84 -2.006441 3 Cl s
68 1.846341 3 Cl s 14 1.273732 1 C s
10 -0.901165 1 C s 15 0.803009 1 C px
85 0.786907 3 Cl px 49 0.555717 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728333D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200939 2 S py 35 -1.057237 2 S py
41 -0.829735 2 S py 39 0.672862 2 S pz
36 -0.592349 2 S pz 44 0.523153 2 S py
42 -0.464884 2 S pz 47 -0.299684 2 S py
45 0.293112 2 S pz 48 -0.167907 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.732007D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.138861 2 S px 34 -1.000131 2 S px
40 -0.798491 2 S px 39 -0.680246 2 S pz
36 0.597369 2 S pz 43 0.538964 2 S px
42 0.476829 2 S pz 38 0.381129 2 S py
35 -0.334695 2 S py 45 -0.308218 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757422D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161236 1 C s 14 -1.128235 1 C s
33 -1.101036 2 S s 49 1.067155 2 S s
39 -1.015853 2 S pz 36 0.875259 2 S pz
45 -0.841636 2 S pz 42 0.808082 2 S pz
37 -0.796809 2 S px 34 0.686639 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355441D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202334 1 C s 1 2.026002 1 C s
99 -0.691361 4 H s 6 0.667450 1 C s
49 -0.531815 2 S s 14 0.454605 1 C s
17 -0.255701 1 C pz 72 -0.248491 3 Cl px
69 -0.240714 3 Cl px 107 0.234715 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579671D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003115 3 Cl py 70 2.974215 3 Cl py
76 -2.113911 3 Cl py 74 1.682584 3 Cl pz
71 1.666392 3 Cl pz 77 -1.184381 3 Cl pz
79 1.104916 3 Cl py 80 0.619062 3 Cl pz
82 -0.525979 3 Cl py 83 -0.294695 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594962D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999052 3 Cl pz 71 2.974353 3 Cl pz
77 -2.136197 3 Cl pz 73 -1.680308 3 Cl py
70 -1.666470 3 Cl py 76 1.196868 3 Cl py
80 1.161648 3 Cl pz 49 0.782818 2 S s
79 -0.650848 3 Cl py 14 -0.588148 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691597D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.521863 3 Cl px 72 3.518610 3 Cl px
75 -2.717201 3 Cl px 78 1.931147 3 Cl px
10 1.485103 1 C s 68 -1.280048 3 Cl s
14 -1.164507 1 C s 84 0.768428 3 Cl s
11 0.702907 1 C px 49 0.476904 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890783D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880768 2 S s 28 -1.538686 2 S s
30 -1.366005 2 S s 31 0.912923 2 S s
32 -0.416221 2 S s 49 0.375741 2 S s
14 -0.333242 1 C s 10 0.221406 1 C s
17 0.218716 1 C pz 16 -0.122542 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157389D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918706 3 Cl s 63 -1.542475 3 Cl s
65 -1.457344 3 Cl s 66 0.998124 3 Cl s
67 -0.474276 3 Cl s 84 -0.460682 3 Cl s
68 0.414965 3 Cl s 14 0.282689 1 C s
10 -0.195461 1 C s 15 0.187916 1 C px
center of mass
--------------
x = 0.02104679 y = -0.02714764 z = 0.04845360
moments of inertia (a.u.)
------------------
153.475093965617 105.167342930736 -187.705973190184
105.167342930736 527.847847728629 65.444824370361
-187.705973190184 65.444824370361 447.707319154190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.104624 0.553102 0.553102 -1.210828
1 0 1 0 -0.218973 0.627621 0.627621 -1.474214
1 0 0 1 0.390829 -1.120187 -1.120187 2.631202
2 2 0 0 -24.105733 -113.958664 -113.958664 203.811594
2 1 1 0 0.209130 25.511432 25.511432 -50.813735
2 1 0 1 -0.373261 -45.533610 -45.533610 90.693959
2 0 2 0 -23.301312 -21.225688 -21.225688 19.150065
2 0 1 1 -0.327089 16.926245 16.926245 -34.179580
2 0 0 2 -22.900778 -41.952731 -41.952731 61.004684
Saving state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-170863.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 67.9 date: Sun Jan 29 21:31:07 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 67.9
Time prior to 1st pass: 67.9
Total DFT energy = -897.140118134073
One electron energy = -1477.706136603756
Coulomb energy = 519.189918154685
Exchange-Corr. energy = -59.704795207177
Nuclear repulsion energy = 121.080895522174
Numeric. integr. density = 39.999999899005
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.772179 -0.464933 0.829820 0.003232 -0.000038 0.000068
2 S -2.362861 0.793280 -1.415869 0.000000 0.000000 0.000000
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 75.7 date: Sun Jan 29 21:31:15 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 75.8
Time prior to 1st pass: 75.8
Total DFT energy = -897.140118502381
One electron energy = -1477.591232134373
Coulomb energy = 519.139601180915
Exchange-Corr. energy = -59.705915651794
Nuclear repulsion energy = 121.017428102870
Numeric. integr. density = 40.000000031259
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.792179 -0.464933 0.829820 -0.003153 0.000049 -0.000088
2 S -2.362861 0.793280 -1.415869 0.000000 0.000000 0.000000
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 83.3 date: Sun Jan 29 21:31:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 83.3
Time prior to 1st pass: 83.4
Total DFT energy = -897.140122705580
One electron energy = -1477.717416655910
Coulomb energy = 519.200352741663
Exchange-Corr. energy = -59.705722023253
Nuclear repulsion energy = 121.082663231920
Numeric. integr. density = 39.999999948341
Total iterative time = 3.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.454933 0.829820 -0.000038 0.002295 -0.002298
2 S -2.362861 0.793280 -1.415869 0.000000 0.000000 0.000000
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 91.1 date: Sun Jan 29 21:31:30 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 91.1
Time prior to 1st pass: 91.1
Total DFT energy = -897.140122820997
One electron energy = -1477.578147829450
Coulomb energy = 519.128255026036
Exchange-Corr. energy = -59.704959558376
Nuclear repulsion energy = 121.014729540792
Numeric. integr. density = 39.999999978495
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.474933 0.829820 0.000040 -0.002284 0.002287
2 S -2.362861 0.793280 -1.415869 0.000000 0.000000 0.000000
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 99.1 date: Sun Jan 29 21:31:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 99.1
Time prior to 1st pass: 99.1
Total DFT energy = -897.140108778967
One electron energy = -1477.523795721843
Coulomb energy = 519.100034731367
Exchange-Corr. energy = -59.704664304199
Nuclear repulsion energy = 120.988316515708
Numeric. integr. density = 39.999999995818
Total iterative time = 3.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.839820 0.000041 -0.002293 0.005094
2 S -2.362861 0.793280 -1.415869 0.000000 0.000000 0.000000
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 106.5 date: Sun Jan 29 21:31:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 106.6
Time prior to 1st pass: 106.6
Total DFT energy = -897.140108653767
One electron energy = -1477.772639670372
Coulomb energy = 519.229006637064
Exchange-Corr. energy = -59.706042457653
Nuclear repulsion energy = 121.109566837195
Numeric. integr. density = 39.999999943734
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.819820 -0.000095 0.002291 -0.005098
2 S -2.362861 0.793280 -1.415869 0.000000 0.000000 0.000000
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 113.8 date: Sun Jan 29 21:31:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 113.8
Time prior to 1st pass: 113.8
Total DFT energy = -897.140126896967
One electron energy = -1477.911659377564
Coulomb energy = 519.299393200705
Exchange-Corr. energy = -59.707123794176
Nuclear repulsion energy = 121.179263074069
Numeric. integr. density = 40.000000008324
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.001118 0.000742 -0.001325
2 S -2.352861 0.793280 -1.415869 0.001457 -0.000873 0.001558
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 121.5 date: Sun Jan 29 21:32:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 121.5
Time prior to 1st pass: 121.5
Total DFT energy = -897.140126971449
One electron energy = -1477.385105779832
Coulomb energy = 519.029839443428
Exchange-Corr. energy = -59.703574770450
Nuclear repulsion energy = 120.918714135405
Numeric. integr. density = 39.999999916704
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.001134 -0.000723 0.001289
2 S -2.372861 0.793280 -1.415869 -0.001448 0.000862 -0.001539
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 129.2 date: Sun Jan 29 21:32:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 129.3
Time prior to 1st pass: 129.3
Total DFT energy = -897.140129908609
One electron energy = -1477.510279582224
Coulomb energy = 519.093870004808
Exchange-Corr. energy = -59.704003393757
Nuclear repulsion energy = 120.980283062564
Numeric. integr. density = 39.999999894687
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000596 -0.000983 0.001158
2 S -2.362861 0.803280 -1.415869 -0.000862 0.000863 -0.001336
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 137.1 date: Sun Jan 29 21:32:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 137.2
Time prior to 1st pass: 137.2
Total DFT energy = -897.140129906147
One electron energy = -1477.785662438089
Coulomb energy = 519.234934280962
Exchange-Corr. energy = -59.706688893499
Nuclear repulsion energy = 121.117287144478
Numeric. integr. density = 40.000000029443
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.000583 0.000988 -0.001184
2 S -2.362861 0.783280 -1.415869 0.000871 -0.000856 0.001344
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 144.9 date: Sun Jan 29 21:32:24 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 145.0
Time prior to 1st pass: 145.0
Total DFT energy = -897.140121599965
One electron energy = -1477.894183989785
Coulomb energy = 519.290520987114
Exchange-Corr. energy = -59.707749900461
Nuclear repulsion energy = 121.171291303167
Numeric. integr. density = 40.000000087441
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.001065 0.001191 -0.002448
2 S -2.362861 0.793280 -1.405869 0.001568 -0.001357 0.002521
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 152.8 date: Sun Jan 29 21:32:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 152.9
Time prior to 1st pass: 152.9
Total DFT energy = -897.140121740708
One electron energy = -1477.402700507680
Coulomb energy = 519.038776738826
Exchange-Corr. energy = -59.702958996030
Nuclear repulsion energy = 120.926761024177
Numeric. integr. density = 39.999999845771
Total iterative time = 2.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.001049 -0.001152 0.002394
2 S -2.362861 0.793280 -1.425869 -0.001528 0.001326 -0.002486
3 Cl 2.523196 -0.588025 1.049525 0.000000 0.000000 0.000000
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 160.7 date: Sun Jan 29 21:32:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 160.8
Time prior to 1st pass: 160.8
Total DFT energy = -897.140125218914
One electron energy = -1477.304644145508
Coulomb energy = 518.993028919708
Exchange-Corr. energy = -59.703334533993
Nuclear repulsion energy = 120.874824540880
Numeric. integr. density = 39.999999942282
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.001192 -0.000144 0.000256
2 S -2.362861 0.793280 -1.415869 -0.000373 0.000173 -0.000309
3 Cl 2.533196 -0.588025 1.049525 0.001828 -0.000049 0.000088
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 168.6 date: Sun Jan 29 21:32:48 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 168.7
Time prior to 1st pass: 168.7
Total DFT energy = -897.140124361115
One electron energy = -1477.993397759672
Coulomb energy = 519.336838007534
Exchange-Corr. energy = -59.707381718312
Nuclear repulsion energy = 121.223817109335
Numeric. integr. density = 39.999999978189
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.001263 0.000149 -0.000267
2 S -2.362861 0.793280 -1.415869 0.000376 -0.000172 0.000307
3 Cl 2.513196 -0.588025 1.049525 -0.001950 0.000043 -0.000077
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 176.8 date: Sun Jan 29 21:32:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 176.8
Time prior to 1st pass: 176.8
Total DFT energy = -897.140133540941
One electron energy = -1477.693528701373
Coulomb energy = 519.187309856458
Exchange-Corr. energy = -59.705433820785
Nuclear repulsion energy = 121.071519124759
Numeric. integr. density = 39.999999955694
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000009 -0.000300 0.000067
2 S -2.362861 0.793280 -1.415869 0.000141 0.000063 0.000042
3 Cl 2.523196 -0.578025 1.049525 -0.000098 0.000134 -0.000109
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 183.8 date: Sun Jan 29 21:33:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 183.8
Time prior to 1st pass: 183.8
Total DFT energy = -897.140133431681
One electron energy = -1477.602307768086
Coulomb energy = 519.141507216532
Exchange-Corr. energy = -59.705259810042
Nuclear repulsion energy = 121.025926929915
Numeric. integr. density = 39.999999963001
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000009 0.000309 -0.000082
2 S -2.362861 0.793280 -1.415869 -0.000140 -0.000061 -0.000045
3 Cl 2.523196 -0.598025 1.049525 0.000034 -0.000143 0.000124
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 190.4 date: Sun Jan 29 21:33:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 190.5
Time prior to 1st pass: 190.5
Total DFT energy = -897.140132616781
One electron energy = -1477.566535570550
Coulomb energy = 519.123525360967
Exchange-Corr. energy = -59.705190993020
Nuclear repulsion energy = 121.008068585822
Numeric. integr. density = 39.999999966703
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000013 0.000073 -0.000394
2 S -2.362861 0.793280 -1.415869 -0.000245 0.000041 0.000013
3 Cl 2.523196 -0.588025 1.059525 0.000071 -0.000119 0.000287
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 197.2 date: Sun Jan 29 21:33:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 197.3
Time prior to 1st pass: 197.3
Total DFT energy = -897.140132805471
One electron energy = -1477.729416505518
Coulomb energy = 519.205342830138
Exchange-Corr. energy = -59.705502598371
Nuclear repulsion energy = 121.089443468279
Numeric. integr. density = 39.999999952267
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000005 -0.000065 0.000379
2 S -2.362861 0.793280 -1.415869 0.000247 -0.000040 -0.000017
3 Cl 2.523196 -0.588025 1.039525 -0.000136 0.000110 -0.000271
4 H -1.606297 -1.380676 2.464260 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 204.0 date: Sun Jan 29 21:33:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 204.1
Time prior to 1st pass: 204.1
Total DFT energy = -897.140128700174
One electron energy = -1477.672255022783
Coulomb energy = 519.176873410557
Exchange-Corr. energy = -59.706158103177
Nuclear repulsion energy = 121.061411015229
Numeric. integr. density = 39.999999999935
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.000823 -0.000541 0.000965
2 S -2.362861 0.793280 -1.415869 0.000060 0.000099 -0.000176
3 Cl 2.523196 -0.588025 1.049525 -0.000316 -0.000087 0.000156
4 H -1.596297 -1.380676 2.464260 0.001080 0.000529 -0.000945
atom: 4 xyz: 1(-) wall time: 211.3 date: Sun Jan 29 21:33:30 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 211.3
Time prior to 1st pass: 211.3
Total DFT energy = -897.140129137030
One electron energy = -1477.624258489187
Coulomb energy = 519.152227092590
Exchange-Corr. energy = -59.704532545175
Nuclear repulsion energy = 121.036434804742
Numeric. integr. density = 39.999999919857
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000854 0.000543 -0.000970
2 S -2.362861 0.793280 -1.415869 -0.000059 -0.000096 0.000172
3 Cl 2.523196 -0.588025 1.049525 0.000244 0.000078 -0.000140
4 H -1.616297 -1.380676 2.464260 -0.001039 -0.000525 0.000937
atom: 4 xyz: 2(+) wall time: 218.6 date: Sun Jan 29 21:33:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 218.7
Time prior to 1st pass: 218.7
Total DFT energy = -897.140129937496
One electron energy = -1477.670548543815
Coulomb energy = 519.175991041143
Exchange-Corr. energy = -59.706219402172
Nuclear repulsion energy = 121.060646967348
Numeric. integr. density = 40.000000046671
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.000560 -0.001003 0.001058
2 S -2.362861 0.793280 -1.415869 0.000007 0.000060 0.000133
3 Cl 2.523196 -0.588025 1.049525 -0.000002 0.000089 0.000029
4 H -1.606297 -1.370676 2.464260 0.000555 0.000854 -0.001220
atom: 4 xyz: 2(-) wall time: 226.0 date: Sun Jan 29 21:33:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 226.1
Time prior to 1st pass: 226.1
Total DFT energy = -897.140129916813
One electron energy = -1477.625905664161
Coulomb energy = 519.153078770134
Exchange-Corr. energy = -59.704471794192
Nuclear repulsion energy = 121.037168771406
Numeric. integr. density = 39.999999875451
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000575 0.001015 -0.001058
2 S -2.362861 0.793280 -1.415869 -0.000006 -0.000057 -0.000137
3 Cl 2.523196 -0.588025 1.049525 -0.000066 -0.000097 -0.000014
4 H -1.606297 -1.390676 2.464260 -0.000504 -0.000861 0.001209
atom: 4 xyz: 3(+) wall time: 233.2 date: Sun Jan 29 21:33:52 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 233.3
Time prior to 1st pass: 233.3
Total DFT energy = -897.140122565998
One electron energy = -1477.608967823268
Coulomb energy = 519.144629264911
Exchange-Corr. energy = -59.703800564989
Nuclear repulsion energy = 121.028016557348
Numeric. integr. density = 39.999999811957
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 0.000968 0.001055 -0.002310
2 S -2.362861 0.793280 -1.415869 0.000004 0.000127 -0.000093
3 Cl 2.523196 -0.588025 1.049525 -0.000069 0.000016 0.000078
4 H -1.606297 -1.380676 2.474260 -0.000902 -0.001198 0.002325
atom: 4 xyz: 3(-) wall time: 241.1 date: Sun Jan 29 21:34:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 241.2
Time prior to 1st pass: 241.2
Total DFT energy = -897.140122414769
One electron energy = -1477.687634114293
Coulomb energy = 519.184489889314
Exchange-Corr. energy = -59.706899822184
Nuclear repulsion energy = 121.069921632394
Numeric. integr. density = 40.000000120367
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.782179 -0.464933 0.829820 -0.000980 -0.001085 0.002340
2 S -2.362861 0.793280 -1.415869 -0.000003 -0.000126 0.000089
3 Cl 2.523196 -0.588025 1.049525 0.000003 -0.000024 -0.000064
4 H -1.606297 -1.380676 2.454260 0.000979 0.001234 -0.002366
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3193 -0.0041 0.0073 -0.1126 0.0590 -0.1057 -0.1228 -0.0000
2 -0.0041 0.2290 -0.2292 0.0732 -0.0985 0.1172 -0.0147 -0.0304
3 0.0073 -0.2292 0.5096 -0.1307 0.1171 -0.2421 0.0262 0.0074
4 -0.1126 0.0732 -0.1307 0.1453 -0.0867 0.1548 -0.0375 0.0141
5 0.0590 -0.0985 0.1171 -0.0867 0.0860 -0.1341 0.0173 0.0062
6 -0.1057 0.1172 -0.2421 0.1548 -0.1341 0.2503 -0.0308 0.0044
7 -0.1228 -0.0147 0.0262 -0.0375 0.0173 -0.0308 0.1889 -0.0056
8 -0.0000 -0.0304 0.0074 0.0141 0.0062 0.0044 -0.0056 0.0138
9 0.0004 0.0069 -0.0386 -0.0246 0.0040 0.0015 0.0093 -0.0116
10 -0.0838 -0.0542 0.0967 0.0059 0.0097 -0.0174 -0.0280 -0.0083
11 -0.0568 -0.1009 0.1058 0.0006 0.0058 0.0135 0.0032 0.0093
12 0.0974 0.1070 -0.2325 0.0003 0.0127 -0.0091 -0.0036 0.0020
9 10 11 12
1 0.0004 -0.0838 -0.0568 0.0974
2 0.0069 -0.0542 -0.1009 0.1070
3 -0.0386 0.0967 0.1058 -0.2325
4 -0.0246 0.0059 0.0006 0.0003
5 0.0040 0.0097 0.0058 0.0127
6 0.0015 -0.0174 0.0135 -0.0091
7 0.0093 -0.0280 0.0032 -0.0036
8 -0.0116 -0.0083 0.0093 0.0020
9 0.0279 0.0148 0.0022 0.0071
10 0.0148 0.1059 0.0528 -0.0941
11 0.0022 0.0528 0.0857 -0.1215
12 0.0071 -0.0941 -0.1215 0.2345
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.6387 [ 7.8708]
d_dipole_x/ = -0.3313 [ -1.5911]
d_dipole_x/ = 0.5905 [ 2.8362]
d_dipole_x/ = -0.4813 [ -2.3119]
d_dipole_x/ = 0.2724 [ 1.3085]
d_dipole_x/ = -0.4794 [ -2.3029]
d_dipole_x/ = -1.1398 [ -5.4747]
d_dipole_x/ = 0.0420 [ 0.2019]
d_dipole_x/ = -0.0910 [ -0.4369]
d_dipole_x/ = -0.0186 [ -0.0895]
d_dipole_x/ = 0.0331 [ 0.1590]
d_dipole_x/ = 0.0027 [ 0.0129]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.3803 [ -1.8266]
d_dipole_y/ = 0.0326 [ 0.1565]
d_dipole_y/ = -0.3094 [ -1.4863]
d_dipole_y/ = 0.1320 [ 0.6339]
d_dipole_y/ = -0.1429 [ -0.6862]
d_dipole_y/ = 0.1759 [ 0.8451]
d_dipole_y/ = 0.2293 [ 1.1012]
d_dipole_y/ = 0.0033 [ 0.0157]
d_dipole_y/ = 0.0131 [ 0.0628]
d_dipole_y/ = 0.0183 [ 0.0878]
d_dipole_y/ = 0.1249 [ 0.6000]
d_dipole_y/ = 0.0876 [ 0.4208]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.6788 [ 3.2602]
d_dipole_z/ = -0.3082 [ -1.4805]
d_dipole_z/ = 0.4068 [ 1.9539]
d_dipole_z/ = -0.2355 [ -1.1313]
d_dipole_z/ = 0.1775 [ 0.8526]
d_dipole_z/ = -0.3580 [ -1.7195]
d_dipole_z/ = -0.4092 [ -1.9654]
d_dipole_z/ = -0.0051 [ -0.0246]
d_dipole_z/ = -0.0139 [ -0.0666]
d_dipole_z/ = -0.0326 [ -0.1567]
d_dipole_z/ = 0.1036 [ 0.4975]
d_dipole_z/ = 0.0268 [ 0.1288]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-170863.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-170863.fd_ddipole
Deleting state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-170863.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -7.8217923D-01 -4.6493267D-01 8.2981955D-01 1.2000000D+01
S 2 -2.3628612D+00 7.9327973D-01 -1.4158689D+00 3.1972070D+01
Cl 3 2.5231955D+00 -5.8802457D-01 1.0495251D+00 3.4968850D+01
H 4 -1.6062970D+00 -1.3806765D+00 2.4642597D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.66066D+01
2 -3.45804D-01 1.90810D+01
3 6.07888D-01 -1.91020D+01 4.24668D+01
4 -5.74952D+00 3.73860D+00 -6.67276D+00 4.54379D+00
5 3.01103D+00 -5.02957D+00 5.97788D+00 -2.71142D+00 2.68890D+00
6 -5.39509D+00 5.98248D+00 -1.23602D+01 4.84282D+00 -4.19292D+00 7.82995D+00
7 -5.99285D+00 -7.15744D-01 1.27753D+00 -1.12092D+00 5.15916D-01 -9.20818D-01 5.40274D+00
8 -3.31700D-04 -1.48601D+00 3.61731D-01 4.21502D-01 1.85083D-01 1.30177D-01 -1.60698D-01 3.96055D-01
9 1.92833D-02 3.35064D-01 -1.88496D+00 -7.36011D-01 1.20260D-01 4.45581D-02 2.65975D-01 -3.30324D-01 7.97613D-01
10 -2.41091D+01 -1.55826D+01 2.78121D+01 1.04322D+00 1.71577D+00 -3.06235D+00 -4.71895D+00 -1.39312D+00 2.48652D+00 1.05112D+02
11 -1.63227D+01 -2.90053D+01 3.04232D+01 1.11468D-01 1.02268D+00 2.37778D+00 5.34419D-01 1.56965D+00 3.64169D-01 5.24299D+01
12 2.80055D+01 3.07620D+01 -6.68569D+01 5.98344D-02 2.22979D+00 -1.61106D+00 -6.12913D-01 3.31199D-01 1.19851D+00 -9.33653D+01
11 12
----- ----- ----- ----- -----
11 8.50805D+01
12 -1.20588D+02 2.32713D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -53.22 -7.85 15.52 22.56 35.78 68.25
1 -0.01276 -0.01716 -0.01205 -0.08956 0.07250 0.01138
2 -0.05534 -0.09682 0.03518 0.00441 0.00796 -0.18093
3 0.08570 -0.06241 0.02418 0.02421 0.06608 -0.08698
4 0.01558 -0.01442 0.00245 -0.12898 -0.02469 -0.00705
5 -0.04109 -0.12478 -0.06141 -0.00484 -0.08356 0.02915
6 0.07298 -0.07917 -0.04052 0.04710 0.08286 0.04671
7 -0.01539 -0.01639 -0.01380 -0.08570 0.08170 0.01793
8 -0.08187 -0.04563 0.11863 0.01762 0.03492 0.05192
9 0.10542 -0.03105 0.09252 -0.02393 -0.05464 0.01614
10 -0.03175 -0.01786 -0.02306 -0.06135 0.14125 0.02886
11 -0.04834 -0.10662 0.05861 0.00274 0.06144 -0.48618
12 0.07996 -0.06825 0.03176 0.03753 0.13070 -0.24936
7 8 9 10 11 12
Frequency 341.89 683.22 832.90 1091.42 1283.60 3155.45
1 0.03929 -0.21646 -0.00338 0.11343 0.08421 0.03090
2 0.05295 -0.04426 -0.14520 -0.09091 -0.03641 0.03747
3 -0.09119 0.09409 -0.07246 0.16656 0.06603 -0.06687
4 -0.10771 -0.00200 -0.00123 -0.04122 -0.01481 0.00050
5 0.01650 0.01581 0.01869 0.03881 0.00402 -0.00054
6 -0.02999 -0.02992 0.00694 -0.06985 -0.00734 0.00097
7 0.08315 0.08045 0.00234 -0.00927 0.00901 0.00004
8 -0.03638 0.00389 0.01252 0.00011 0.00428 -0.00007
9 0.06296 -0.00835 0.00686 -0.00045 -0.00771 0.00013
10 0.04935 -0.15321 -0.00515 0.27350 -0.84678 -0.38478
11 0.05224 -0.08127 0.70431 -0.15371 0.15377 -0.42695
12 -0.08788 0.10737 0.40316 0.22904 -0.29109 0.76192
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -53.223 || -0.009 -0.023 0.046
2 -7.852 || 0.028 -0.004 0.012
3 15.518 || -0.004 0.040 0.025
4 22.565 || 0.030 0.006 -0.005
5 35.778 || 0.085 0.074 0.035
6 68.246 || 0.100 0.277 0.229
7 341.886 || 0.181 -0.061 0.101
8 683.223 || -1.706 0.282 -0.549
9 832.903 || 0.115 0.678 0.466
10 1091.419 || 1.822 -0.563 0.958
11 1283.598 || -1.016 0.371 -0.645
12 3155.450 || -0.034 0.081 -0.142
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -53.223 || 0.000118 0.003 0.115 0.032
2 -7.852 || 0.000040 0.001 0.039 0.011
3 15.518 || 0.000098 0.002 0.095 0.026
4 22.565 || 0.000041 0.001 0.040 0.011
5 35.778 || 0.000601 0.014 0.586 0.161
6 68.246 || 0.006035 0.139 5.883 1.613
7 341.886 || 0.002026 0.047 1.975 0.542
8 683.223 || 0.142707 3.292 139.118 38.152
9 832.903 || 0.029913 0.690 29.161 7.997
10 1091.419 || 0.197360 4.553 192.397 52.764
11 1283.598 || 0.068704 1.585 66.976 18.368
12 3155.450 || 0.001210 0.028 1.179 0.323
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.0815D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.66120D+01
2 -3.00736D-01 1.90916D+01
3 6.31942D-01 -1.91332D+01 4.25822D+01
4 -5.74681D+00 3.68968D+00 -6.61244D+00 4.54496D+00
5 3.02543D+00 -5.02394D+00 5.98895D+00 -2.70273D+00 2.68333D+00
6 -5.41891D+00 5.97668D+00 -1.23768D+01 4.82930D+00 -4.19334D+00 7.82647D+00
7 -5.99699D+00 -7.21880D-01 1.26428D+00 -1.14376D+00 5.20206D-01 -9.23649D-01 5.39980D+00
8 -2.17628D-02 -1.43237D+00 2.82156D-01 4.16946D-01 1.89777D-01 1.16427D-01 -1.42782D-01 3.80351D-01
9 2.43697D-02 2.85870D-01 -1.78509D+00 -7.40074D-01 1.13818D-01 5.19770D-02 2.58521D-01 -3.33233D-01 7.88498D-01
10 -2.41347D+01 -1.54918D+01 2.76161D+01 9.68369D-01 1.71893D+00 -3.06117D+00 -4.67171D+00 -1.43226D+00 2.56149D+00 1.05344D+02
11 -1.58745D+01 -2.91440D+01 3.06273D+01 3.50951D-02 1.10431D+00 2.30944D+00 4.01979D-01 1.63326D+00 3.35396D-01 5.22115D+01
12 2.81973D+01 3.06746D+01 -6.67094D+01 -2.40703D-02 2.28245D+00 -1.68022D+00 -6.83000D-01 3.33517D-01 1.22234D+00 -9.31396D+01
11 12
----- ----- ----- ----- -----
11 8.47247D+01
12 -1.20667D+02 2.32453D+02
center of mass
--------------
x = 0.02104679 y = -0.02714764 z = 0.04845360
moments of inertia (a.u.)
------------------
153.475093965617 105.167342930736 -187.705973190184
105.167342930736 527.847847728629 65.444824370361
-187.705973190184 65.444824370361 447.707319154190
Rotational Constants
--------------------
A= 1.911028 cm-1 ( 2.749482 K)
B= 0.112943 cm-1 ( 0.162496 K)
C= 0.106640 cm-1 ( 0.153428 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 10.558 kcal/mol ( 0.016825 au)
Thermal correction to Energy = 12.709 kcal/mol ( 0.020253 au)
Thermal correction to Enthalpy = 13.301 kcal/mol ( 0.021197 au)
Total Entropy = 64.591 cal/mol-K
- Translational = 39.033 cal/mol-K (mol. weight = 79.9487)
- Rotational = 23.754 cal/mol-K (symmetry # = 1)
- Vibrational = 1.803 cal/mol-K
Cv (constant volume heat capacity) = 9.454 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 3.495 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 0.02179 -0.11001 -0.02533 -0.01219 0.01336 -0.01960
2 -0.03127 0.03430 -0.00199 -0.02346 -0.03908 -0.20497
3 0.08433 0.01895 0.04626 0.01714 0.04424 -0.10964
4 -0.03869 -0.11084 0.04834 0.02152 -0.02545 -0.01642
5 0.02165 0.00066 0.00180 -0.00138 -0.16856 -0.00167
6 0.15655 0.00068 -0.00347 0.00578 -0.00098 0.00202
7 0.02770 -0.10993 -0.03253 -0.01549 0.01716 -0.01991
8 0.00000 0.00074 -0.00019 -0.16505 -0.00007 -0.00028
9 0.01284 -0.00107 0.15570 -0.01256 0.00896 0.00972
10 0.06580 -0.10940 -0.07894 -0.03673 0.04161 -0.02191
11 -0.09263 0.08187 -0.00611 0.04786 0.03865 -0.49368
12 0.07214 0.04591 0.01692 0.04473 0.10203 -0.27257
7 8 9 10 11 12
P.Frequency 342.54 683.81 829.28 1091.56 1287.90 3153.80
1 0.03976 -0.21681 -0.00048 0.11344 0.08363 0.03091
2 0.05155 -0.05020 -0.14366 -0.09231 -0.03665 0.03748
3 -0.09202 0.09128 -0.07884 0.16617 0.06594 -0.06688
4 -0.10898 -0.00158 -0.00020 -0.04115 -0.01436 0.00049
5 0.01626 0.01630 0.01778 0.03904 0.00399 -0.00054
6 -0.02901 -0.02930 0.00937 -0.06985 -0.00718 0.00096
7 0.08459 0.08025 0.00038 -0.00914 0.00887 0.00003
8 -0.03400 0.00431 0.01276 -0.00006 0.00433 -0.00007
9 0.06069 -0.00785 0.00708 -0.00001 -0.00778 0.00011
10 0.04890 -0.15283 -0.00098 0.27156 -0.84781 -0.38454
11 0.05022 -0.06916 0.70392 -0.13705 0.15972 -0.42699
12 -0.08957 0.11513 0.39596 0.23769 -0.28764 0.76199
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.041 -0.065 -0.027
2 -0.000 || 0.015 0.046 0.032
3 -0.000 || -0.050 -0.026 0.029
4 0.000 || -0.006 0.036 0.064
5 0.000 || 0.039 0.092 0.066
6 0.000 || 0.083 0.275 0.200
7 342.537 || 0.184 -0.061 0.103
8 683.812 || -1.706 0.297 -0.541
9 829.279 || 0.118 0.681 0.456
10 1091.563 || 1.825 -0.549 0.969
11 1287.895 || -1.012 0.365 -0.646
12 3153.800 || -0.034 0.081 -0.142
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000289 0.007 0.281 0.077
2 -0.000 || 0.000145 0.003 0.142 0.039
3 -0.000 || 0.000173 0.004 0.169 0.046
4 0.000 || 0.000235 0.005 0.229 0.063
5 0.000 || 0.000621 0.014 0.605 0.166
6 0.000 || 0.005310 0.123 5.176 1.420
7 342.537 || 0.002089 0.048 2.036 0.558
8 683.812 || 0.142675 3.292 139.086 38.144
9 829.279 || 0.029732 0.686 28.985 7.949
10 1091.563 || 0.198144 4.571 193.161 52.973
11 1287.895 || 0.068230 1.574 66.514 18.241
12 3153.800 || 0.001210 0.028 1.180 0.324
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 182.8s wall: 182.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.78217923 -0.46493267 0.82981955 2.096
2 -2.36286124 0.79327973 -1.41586888 2.023
3 2.52319553 -0.58802457 1.04952512 1.750
4 -1.60629697 -1.38067647 2.46425968 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 73, 0 ) 0
2 ( 91, 0 ) 0
3 ( 92, 0 ) 0
4 ( 28, 0 ) 0
number of -cosmo- surface points = 284
molecular surface = 87.989 angstrom**2
molecular volume = 56.926 angstrom**3
G(cav/disp) = 1.300 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 16.000 2.023
3 17.000 1.750
4 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
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: 107
number of shells: 47
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
S 1.00 88 12.0 590
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 249.2
Time prior to 1st pass: 249.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253124
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -897.1401342079 -1.02D+03 3.63D-07 3.73D-10 249.7
d= 0,ls=0.0,diis 2 -897.1401342081 -1.72D-10 1.86D-07 1.09D-09 250.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251964
Stack Space remaining (MW): 62.26 62258484
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -897.1434587098 -3.32D-03 2.07D-03 1.43D-03 250.9
d= 0,ls=0.0,diis 2 -897.1438617550 -4.03D-04 3.19D-04 1.31D-03 251.5
d= 0,ls=0.0,diis 3 -897.1440049387 -1.43D-04 1.58D-04 4.28D-04 252.1
d= 0,ls=0.0,diis 4 -897.1440564059 -5.15D-05 5.79D-05 2.56D-05 252.8
d= 0,ls=0.0,diis 5 -897.1440594350 -3.03D-06 1.63D-05 4.20D-06 253.4
d= 0,ls=0.0,diis 6 -897.1440599444 -5.09D-07 4.06D-06 2.09D-07 254.0
Total DFT energy = -897.144059944399
One electron energy = -1477.760043649556
Coulomb energy = 519.185826024510
Exchange-Corr. energy = -59.705410240444
Nuclear repulsion energy = 121.048933291697
COSMO energy = 0.086634629393
Numeric. integr. density = 39.999999971421
Total iterative time = 4.8s
COSMO solvation results
-----------------------
gas phase energy = -897.140134208058
sol phase energy = -897.144059944399
(electrostatic) solvation energy = 0.003925736341 ( 2.46 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015848D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654076 3 Cl s 63 0.411610 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.886794D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654367 2 S s 28 0.410891 2 S s
Vector 3 Occ=2.000000D+00 E=-1.030651D+01
MO Center= -4.1D-01, -2.5D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563010 1 C s 2 0.463623 1 C s
Vector 4 Occ=2.000000D+00 E=-9.498548D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.610296 3 Cl s 65 0.497688 3 Cl s
64 -0.326967 3 Cl s 63 -0.121800 3 Cl s
67 0.059987 3 Cl s 84 0.030830 3 Cl s
68 -0.028695 3 Cl s
Vector 5 Occ=2.000000D+00 E=-7.955439D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.592815 2 S s 30 0.517233 2 S s
29 -0.320126 2 S s 28 -0.119609 2 S s
32 0.055059 2 S s 49 -0.026044 2 S s
Vector 6 Occ=2.000000D+00 E=-7.262616D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229089 3 Cl px 72 0.332357 3 Cl px
71 0.090453 3 Cl pz 75 0.052835 3 Cl px
70 -0.050722 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.254503D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076560 3 Cl py 71 0.602933 3 Cl pz
73 0.291028 3 Cl py 74 0.162992 3 Cl pz
76 0.045612 3 Cl py 77 0.025545 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.252638D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072833 3 Cl pz 70 -0.600841 3 Cl py
74 0.290007 3 Cl pz 73 -0.162418 3 Cl py
69 -0.103747 3 Cl px 77 0.045263 3 Cl pz
72 -0.028045 3 Cl px 76 -0.025350 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.917643D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508578 2 S pz 37 0.400381 2 S px
38 -0.284235 2 S py 36 0.271785 2 S pz
34 0.213954 2 S px 35 -0.151896 2 S py
42 0.044449 2 S pz 40 0.034937 2 S px
Vector 10 Occ=2.000000D+00 E=-5.917164D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.617394 2 S py 39 0.345345 2 S pz
35 0.329722 2 S py 36 0.184433 2 S pz
41 0.052266 2 S py 42 0.029234 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.909349D+00
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583030 2 S px 39 -0.349499 2 S pz
34 0.311726 2 S px 38 0.195846 2 S py
36 -0.186873 2 S pz 35 0.104716 2 S py
40 0.048750 2 S px 42 -0.029251 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.048681D-01
MO Center= 5.4D-01, -2.3D-01, 4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.475485 3 Cl s 68 0.433282 3 Cl s
66 -0.314478 3 Cl s 6 0.286672 1 C s
32 0.176029 2 S s 65 -0.169498 3 Cl s
84 -0.117460 3 Cl s 2 -0.105497 1 C s
31 -0.100528 2 S s 33 0.097185 2 S s
Vector 13 Occ=2.000000D+00 E=-7.959882D-01
MO Center= -3.6D-01, 2.0D-02, -3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.462842 2 S s 67 -0.344166 3 Cl s
68 -0.319227 3 Cl s 33 0.265291 2 S s
31 -0.257831 2 S s 6 0.227512 1 C s
66 0.221838 3 Cl s 30 -0.153726 2 S s
10 0.125601 1 C s 65 0.120047 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.094373D-01
MO Center= -3.2D-01, -2.1D-01, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.370158 2 S s 6 -0.306112 1 C s
33 0.279803 2 S s 10 -0.231372 1 C s
68 0.228383 3 Cl s 67 0.208181 3 Cl s
31 -0.198899 2 S s 99 -0.179567 4 H s
78 0.154154 3 Cl px 9 -0.134544 1 C pz
Vector 15 Occ=2.000000D+00 E=-4.846329D-01
MO Center= 1.8D-01, -2.7D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.309152 3 Cl px 7 -0.208259 1 C px
69 -0.195016 3 Cl px 99 0.161512 4 H s
68 0.155882 3 Cl s 9 0.146332 1 C pz
43 -0.144281 2 S px 75 0.141766 3 Cl px
3 -0.134745 1 C px 67 0.129018 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.399066D-01
MO Center= -6.6D-01, 2.2D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.321938 2 S s 32 0.272388 2 S s
45 -0.265823 2 S pz 78 -0.216160 3 Cl px
43 -0.163541 2 S px 7 0.159245 1 C px
9 0.154993 1 C pz 42 -0.154084 2 S pz
31 -0.149358 2 S s 44 0.148879 2 S py
Vector 17 Occ=2.000000D+00 E=-4.010124D-01
MO Center= 3.8D-01, -1.8D-01, 3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.354281 3 Cl py 70 -0.219001 3 Cl py
80 0.198546 3 Cl pz 8 0.196530 1 C py
82 0.193291 3 Cl py 44 0.180645 2 S py
76 0.162231 3 Cl py 12 0.145912 1 C py
4 0.122867 1 C py 71 -0.122732 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-3.386511D-01
MO Center= 1.0D+00, -2.8D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.467540 3 Cl pz 83 0.310658 3 Cl pz
71 -0.289678 3 Cl pz 79 -0.262021 3 Cl py
77 0.220568 3 Cl pz 82 -0.174104 3 Cl py
70 0.162343 3 Cl py 49 -0.132597 2 S s
76 -0.123611 3 Cl py 14 0.118801 1 C s
Vector 19 Occ=2.000000D+00 E=-3.141822D-01
MO Center= -1.0D-01, 2.9D-02, -5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.343686 2 S py 79 -0.329841 3 Cl py
82 -0.229808 3 Cl py 70 0.201853 3 Cl py
45 0.192519 2 S pz 80 -0.184883 3 Cl pz
47 0.175036 2 S py 41 0.173149 2 S py
76 -0.154018 3 Cl py 8 0.129381 1 C py
Vector 20 Occ=2.000000D+00 E=-2.682721D-01
MO Center= -1.0D+00, 3.1D-01, -5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.456118 2 S px 46 0.301418 2 S px
45 -0.266348 2 S pz 40 0.228465 2 S px
48 -0.168130 2 S pz 78 0.162438 3 Cl px
37 -0.157175 2 S px 44 0.149248 2 S py
42 -0.131290 2 S pz 49 0.120798 2 S s
Vector 21 Occ=0.000000D+00 E=-1.128976D-01
MO Center= -6.3D-01, 5.9D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.377516 1 C py 44 -0.349427 2 S py
47 -0.327198 2 S py 8 0.294045 1 C py
16 0.213527 1 C py 13 0.211682 1 C pz
45 -0.195804 2 S pz 4 0.192278 1 C py
48 -0.183319 2 S pz 9 0.164798 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.427874D-02
MO Center= 3.8D-01, -2.2D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.921837 1 C s 84 -2.093204 3 Cl s
49 -1.458431 2 S s 85 0.912240 3 Cl px
15 0.792082 1 C px 10 0.761742 1 C s
50 -0.553546 2 S px 101 -0.548108 4 H s
81 0.450659 3 Cl px 6 0.335329 1 C s
Vector 23 Occ=0.000000D+00 E=-1.633677D-04
MO Center= -4.7D-01, -5.8D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.340289 4 H s 84 -1.618557 3 Cl s
15 1.481291 1 C px 49 1.066103 2 S s
85 0.766418 3 Cl px 14 -0.589228 1 C s
17 -0.526494 1 C pz 50 -0.297263 2 S px
16 0.293847 1 C py 48 0.272719 2 S pz
Vector 24 Occ=0.000000D+00 E= 2.641913D-02
MO Center= -1.3D+00, 8.6D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.668251 2 S s 101 -1.324015 4 H s
84 1.269836 3 Cl s 17 1.007510 1 C pz
52 -0.840776 2 S pz 15 -0.798629 1 C px
14 -0.581072 1 C s 16 -0.563493 1 C py
85 -0.502064 3 Cl px 51 0.470055 2 S py
Vector 25 Occ=0.000000D+00 E= 3.293160D-02
MO Center= -5.8D-02, 1.0D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.286221 2 S s 101 -2.739784 4 H s
17 2.376883 1 C pz 50 1.686451 2 S px
84 -1.365341 3 Cl s 16 -1.330322 1 C py
15 1.174323 1 C px 85 1.079449 3 Cl px
52 0.941295 2 S pz 14 -0.698640 1 C s
Vector 26 Occ=0.000000D+00 E= 4.774892D-02
MO Center= -7.3D-01, 2.4D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.168711 2 S py 52 0.651915 2 S pz
47 -0.632140 2 S py 48 -0.354446 2 S pz
86 0.340269 3 Cl py 82 -0.219647 3 Cl py
87 0.191674 3 Cl pz 83 -0.123088 3 Cl pz
44 -0.097734 2 S py 41 -0.087640 2 S py
Vector 27 Occ=0.000000D+00 E= 5.834729D-02
MO Center= -1.0D+00, -1.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.788406 2 S s 14 -5.115866 1 C s
101 -2.842104 4 H s 52 2.553791 2 S pz
17 2.505788 1 C pz 51 -1.431804 2 S py
16 -1.402894 1 C py 87 -0.768809 3 Cl pz
15 0.735983 1 C px 50 0.694127 2 S px
Vector 28 Occ=0.000000D+00 E= 8.433947D-02
MO Center= 4.7D-01, -8.3D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.242262 2 S py 86 -1.196554 3 Cl py
52 0.687998 2 S pz 87 -0.683246 3 Cl pz
82 0.466148 3 Cl py 47 -0.422064 2 S py
16 -0.334357 1 C py 83 0.265133 3 Cl pz
48 -0.232071 2 S pz 17 -0.178049 1 C pz
Vector 29 Occ=0.000000D+00 E= 8.500895D-02
MO Center= -6.0D-01, -1.6D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.763153 1 C s 84 -3.909922 3 Cl s
15 2.955832 1 C px 101 -1.899767 4 H s
50 -1.610198 2 S px 85 1.083942 3 Cl px
52 0.785064 2 S pz 87 0.741847 3 Cl pz
10 -0.457140 1 C s 86 -0.434159 3 Cl py
Vector 30 Occ=0.000000D+00 E= 9.149836D-02
MO Center= 1.0D+00, -8.1D-02, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.367550 3 Cl s 14 -1.805505 1 C s
15 -1.043439 1 C px 50 -0.978024 2 S px
81 -0.972227 3 Cl px 85 0.901546 3 Cl px
46 0.670097 2 S px 10 -0.655951 1 C s
100 0.614254 4 H s 49 -0.604552 2 S s
Vector 31 Occ=0.000000D+00 E= 1.077900D-01
MO Center= -2.5D-01, -2.6D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.563630 1 C py 86 -1.501464 3 Cl py
17 1.413202 1 C pz 51 -1.393974 2 S py
87 -0.832223 3 Cl pz 52 -0.784985 2 S pz
12 -0.384962 1 C py 82 0.306998 3 Cl py
13 -0.214146 1 C pz 83 0.170885 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.114291D-01
MO Center= 6.1D-01, -2.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.343989 1 C px 84 -2.849965 3 Cl s
87 -1.717038 3 Cl pz 17 1.672594 1 C pz
14 1.637672 1 C s 50 -1.310124 2 S px
49 0.994283 2 S s 86 0.955684 3 Cl py
16 -0.924448 1 C py 33 0.519197 2 S s
Vector 33 Occ=0.000000D+00 E= 1.206762D-01
MO Center= -8.8D-01, -3.9D-02, 6.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.068056 1 C s 49 -10.558089 2 S s
17 -3.811146 1 C pz 101 2.729618 4 H s
84 -2.563803 3 Cl s 16 2.130928 1 C py
48 -1.524494 2 S pz 33 -1.318819 2 S s
10 1.280053 1 C s 50 -1.191971 2 S px
Vector 34 Occ=0.000000D+00 E= 1.344045D-01
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.336356 1 C s 101 -7.404591 4 H s
17 3.392325 1 C pz 15 -2.877402 1 C px
16 -1.895782 1 C py 49 -1.776057 2 S s
52 -0.995330 2 S pz 100 -0.873893 4 H s
85 0.631160 3 Cl px 48 -0.594862 2 S pz
Vector 35 Occ=0.000000D+00 E= 1.438309D-01
MO Center= -8.5D-01, 1.6D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.246275 1 C s 49 -14.567440 2 S s
84 -9.717677 3 Cl s 52 -4.120308 2 S pz
17 -3.912007 1 C pz 50 -3.424077 2 S px
85 3.232224 3 Cl px 101 2.673536 4 H s
51 2.308418 2 S py 16 2.191708 1 C py
Vector 36 Occ=0.000000D+00 E= 1.708555D-01
MO Center= -1.4D-01, -5.8D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.335799 2 S s 84 -9.818710 3 Cl s
17 8.771625 1 C pz 14 -8.596072 1 C s
15 6.894477 1 C px 101 -5.279534 4 H s
52 5.231263 2 S pz 16 -4.913804 1 C py
85 3.187676 3 Cl px 50 3.083182 2 S px
Vector 37 Occ=0.000000D+00 E= 1.969537D-01
MO Center= -3.1D-01, -3.9D-01, 6.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -10.345056 3 Cl s 14 9.862023 1 C s
49 -7.282037 2 S s 17 -5.954144 1 C pz
101 5.309546 4 H s 15 5.101037 1 C px
100 3.861447 4 H s 16 3.336857 1 C py
85 3.031564 3 Cl px 50 -1.502169 2 S px
Vector 38 Occ=0.000000D+00 E= 3.057074D-01
MO Center= -1.2D+00, 4.3D-01, -7.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.235220 2 S py 51 -1.603513 2 S py
48 1.254428 2 S pz 52 -0.897937 2 S pz
44 -0.737539 2 S py 45 -0.413923 2 S pz
60 -0.159926 2 S d 0 12 -0.155774 1 C py
93 -0.130892 3 Cl d -2 86 0.118399 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.162551D-01
MO Center= -7.4D-01, 6.2D-01, -1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.673643 2 S s 14 -3.303250 1 C s
17 2.668471 1 C pz 48 2.470588 2 S pz
16 -1.495387 1 C py 47 -1.386274 2 S py
100 -1.333355 4 H s 50 1.220299 2 S px
101 -0.834387 4 H s 52 -0.811196 2 S pz
Vector 40 Occ=0.000000D+00 E= 3.199591D-01
MO Center= -1.6D+00, 3.5D-01, -6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.174171 2 S s 46 2.893951 2 S px
17 2.842464 1 C pz 14 -2.518372 1 C s
15 2.240747 1 C px 101 -1.928906 4 H s
84 -1.909454 3 Cl s 16 -1.592616 1 C py
50 -1.320362 2 S px 52 1.039928 2 S pz
Vector 41 Occ=0.000000D+00 E= 3.502509D-01
MO Center= -6.4D-01, 1.3D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.636681 2 S py 58 -0.472923 2 S d -2
48 0.356612 2 S pz 51 -0.286590 2 S py
61 0.265200 2 S d 1 60 0.253320 2 S d 0
16 -0.250399 1 C py 93 0.231494 3 Cl d -2
23 -0.228623 1 C d -2 44 -0.222293 2 S py
Vector 42 Occ=0.000000D+00 E= 3.714687D-01
MO Center= 6.7D-02, 8.2D-03, -1.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.612676 2 S py 82 0.497521 3 Cl py
86 -0.483606 3 Cl py 51 -0.458462 2 S py
16 0.359370 1 C py 48 0.344803 2 S pz
44 -0.328164 2 S py 58 0.308755 2 S d -2
93 0.291949 3 Cl d -2 83 0.278991 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 3.778813D-01
MO Center= -1.4D-01, -9.6D-02, 1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.639864 1 C px 84 -2.350393 3 Cl s
81 1.390846 3 Cl px 100 1.357902 4 H s
101 1.204388 4 H s 46 -1.188919 2 S px
17 -0.917865 1 C pz 10 0.877363 1 C s
33 -0.785542 2 S s 13 -0.714078 1 C pz
Vector 44 Occ=0.000000D+00 E= 3.821876D-01
MO Center= 2.1D-02, 3.0D-02, -5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.544797 1 C s 101 -2.939729 4 H s
17 2.677513 1 C pz 100 -2.179420 4 H s
84 -2.166735 3 Cl s 81 -1.685945 3 Cl px
49 1.676881 2 S s 85 1.673346 3 Cl px
16 -1.500073 1 C py 11 -1.120116 1 C px
Vector 45 Occ=0.000000D+00 E= 4.053062D-01
MO Center= 4.0D-01, -2.5D-01, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.745858 2 S s 17 3.652629 1 C pz
101 -3.000944 4 H s 100 -2.098740 4 H s
10 2.069222 1 C s 16 -2.046537 1 C py
87 -1.512267 3 Cl pz 48 -1.408707 2 S pz
84 1.388648 3 Cl s 33 -1.274709 2 S s
Vector 46 Occ=0.000000D+00 E= 4.244411D-01
MO Center= 7.8D-01, -1.9D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.156939 3 Cl py 86 -0.879476 3 Cl py
83 0.646701 3 Cl pz 87 -0.491682 3 Cl pz
79 -0.470816 3 Cl py 95 0.370306 3 Cl d 0
58 0.309293 2 S d -2 80 -0.263119 3 Cl pz
94 0.260694 3 Cl d -1 93 0.242188 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.316000D-01
MO Center= 8.3D-01, -1.8D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.287667 1 C s 100 -2.329056 4 H s
81 2.170241 3 Cl px 101 -1.685108 4 H s
84 -1.506881 3 Cl s 11 1.357654 1 C px
10 1.222295 1 C s 49 -1.205181 2 S s
17 0.972812 1 C pz 68 -0.934144 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.467514D-01
MO Center= 4.0D-01, -1.8D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.808365 2 S s 100 -1.502570 4 H s
14 -1.110537 1 C s 17 1.095632 1 C pz
13 1.005519 1 C pz 101 -0.978173 4 H s
11 0.882899 1 C px 46 0.854154 2 S px
81 0.854353 3 Cl px 10 0.644691 1 C s
Vector 49 Occ=0.000000D+00 E= 4.644928D-01
MO Center= 6.8D-01, -8.7D-02, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.376310 3 Cl py 86 -0.959244 3 Cl py
83 0.770654 3 Cl pz 47 -0.701053 2 S py
79 -0.621004 3 Cl py 87 -0.537275 3 Cl pz
51 0.412904 2 S py 48 -0.392837 2 S pz
95 -0.357362 3 Cl d 0 80 -0.347707 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.732056D-01
MO Center= 4.2D-01, -3.1D-01, 5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.341384 2 S s 14 -9.377555 1 C s
17 4.991278 1 C pz 101 -3.935580 4 H s
16 -2.797338 1 C py 84 2.785135 3 Cl s
52 2.119031 2 S pz 50 1.820551 2 S px
83 -1.648123 3 Cl pz 51 -1.186823 2 S py
Vector 51 Occ=0.000000D+00 E= 4.807611D-01
MO Center= 1.9D-01, -1.5D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.850102 3 Cl py 83 0.478369 3 Cl pz
12 0.467292 1 C py 79 -0.459235 3 Cl py
16 -0.439099 1 C py 8 -0.427579 1 C py
51 0.387176 2 S py 86 -0.376085 3 Cl py
93 -0.330364 3 Cl d -2 60 0.317461 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.190435D-01
MO Center= -3.9D-01, -4.0D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -3.703498 4 H s 84 3.483506 3 Cl s
11 -2.783626 1 C px 15 -1.760234 1 C px
33 -1.543514 2 S s 81 -1.421622 3 Cl px
10 1.240739 1 C s 49 -1.021468 2 S s
13 0.886234 1 C pz 68 0.833224 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.601341D-01
MO Center= -5.5D-01, -3.7D-01, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.491407 1 C py 16 -1.251517 1 C py
13 0.833829 1 C pz 51 0.795703 2 S py
17 -0.703947 1 C pz 8 -0.679794 1 C py
86 0.674069 3 Cl py 82 -0.646019 3 Cl py
47 -0.582682 2 S py 52 0.445465 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.014357D-01
MO Center= -7.5D-01, -2.6D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.268062 2 S s 14 -3.422101 1 C s
13 3.377754 1 C pz 100 -3.389570 4 H s
10 2.342573 1 C s 49 2.244412 2 S s
12 -1.891390 1 C py 17 1.514036 1 C pz
99 -1.393617 4 H s 32 -1.232003 2 S s
Vector 55 Occ=0.000000D+00 E= 6.399596D-01
MO Center= -3.4D-01, -5.7D-02, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.965301 1 C s 49 -2.092079 2 S s
11 2.074668 1 C px 10 -1.393115 1 C s
84 -1.093617 3 Cl s 17 -0.987465 1 C pz
52 -0.852766 2 S pz 48 0.838771 2 S pz
83 -0.811354 3 Cl pz 33 0.792334 2 S s
Vector 56 Occ=0.000000D+00 E= 6.786834D-01
MO Center= -3.6D-01, 2.4D-02, -4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.689064 2 S s 10 6.141392 1 C s
14 -5.942784 1 C s 33 -4.308826 2 S s
84 -3.022143 3 Cl s 15 2.615262 1 C px
52 2.412363 2 S pz 99 -1.623706 4 H s
11 -1.560333 1 C px 48 -1.476214 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.334461D-01
MO Center= 4.4D-01, -3.2D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.909073 1 C s 84 -4.975968 3 Cl s
10 -2.896361 1 C s 15 1.893136 1 C px
49 -1.601779 2 S s 99 1.545437 4 H s
13 -1.486600 1 C pz 85 1.294144 3 Cl px
6 0.999605 1 C s 68 0.962943 3 Cl s
Vector 58 Occ=0.000000D+00 E= 7.968530D-01
MO Center= -3.0D-01, -2.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.559943 1 C py 13 0.869365 1 C pz
47 -0.695143 2 S py 106 -0.678755 4 H py
82 -0.672712 3 Cl py 51 0.494065 2 S py
16 -0.485053 1 C py 93 0.459863 3 Cl d -2
48 -0.390461 2 S pz 107 -0.380051 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.117670D-01
MO Center= -2.4D-01, -1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.304935 2 S s 14 -3.492848 1 C s
10 3.203702 1 C s 33 -3.212986 2 S s
13 -3.162046 1 C pz 17 2.336105 1 C pz
101 -1.796164 4 H s 12 1.769690 1 C py
99 1.728413 4 H s 50 1.533712 2 S px
Vector 60 Occ=0.000000D+00 E= 8.836218D-01
MO Center= -9.3D-01, 2.0D-01, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.340315 2 S s 14 -4.157309 1 C s
17 2.518514 1 C pz 15 1.409608 1 C px
16 -1.411125 1 C py 32 -1.300506 2 S s
33 1.239898 2 S s 6 -1.101566 1 C s
11 -0.980779 1 C px 84 -0.941033 3 Cl s
Vector 61 Occ=0.000000D+00 E= 9.544803D-01
MO Center= 9.2D-02, -3.0D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.176505 3 Cl s 10 -2.092399 1 C s
15 -1.754256 1 C px 99 1.610539 4 H s
49 -1.418820 2 S s 85 -1.388431 3 Cl px
67 1.354774 3 Cl s 11 -1.266700 1 C px
13 -0.905881 1 C pz 14 -0.880403 1 C s
Vector 62 Occ=0.000000D+00 E= 9.987730D-01
MO Center= -3.5D-01, -2.5D-01, 4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.171639 1 C d -2 26 -0.656857 1 C d 1
93 0.526788 3 Cl d -2 106 0.516025 4 H py
60 0.451541 2 S d 0 82 -0.409084 3 Cl py
59 0.319046 2 S d -1 96 -0.295312 3 Cl d 1
107 0.288678 4 H pz 47 0.281549 2 S py
Vector 63 Occ=0.000000D+00 E= 1.053158D+00
MO Center= -7.9D-01, -2.1D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.137549 2 S s 10 -4.390458 1 C s
11 2.953547 1 C px 13 2.378457 1 C pz
48 1.680281 2 S pz 12 -1.332517 1 C py
45 1.286355 2 S pz 99 1.271341 4 H s
105 -1.108751 4 H px 100 -1.006580 4 H s
Vector 64 Occ=0.000000D+00 E= 1.082796D+00
MO Center= -5.1D-01, -3.5D-01, 6.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.202109 4 H py 25 1.173125 1 C d 0
24 0.828459 1 C d -1 27 0.677819 1 C d 2
107 -0.671844 4 H pz 58 0.408252 2 S d -2
44 0.355648 2 S py 60 0.324533 2 S d 0
59 0.229912 2 S d -1 61 -0.228649 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.193637D+00
MO Center= 1.0D+00, -2.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.534115 3 Cl s 84 -3.895821 3 Cl s
11 -3.255956 1 C px 10 -2.734147 1 C s
49 2.658027 2 S s 67 -2.509072 3 Cl s
14 2.390086 1 C s 81 -2.382042 3 Cl px
85 1.936722 3 Cl px 15 1.765153 1 C px
Vector 66 Occ=0.000000D+00 E= 1.286865D+00
MO Center= -5.8D-01, -2.8D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.041477 1 C s 68 -2.831638 3 Cl s
49 2.305747 2 S s 100 -2.251546 4 H s
17 1.877834 1 C pz 14 -1.738104 1 C s
27 1.727143 1 C d 2 84 1.686752 3 Cl s
101 -1.536091 4 H s 78 1.338407 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.354331D+00
MO Center= -2.7D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.995915 2 S s 10 4.579770 1 C s
14 -4.521609 1 C s 33 -3.787887 2 S s
13 -2.561581 1 C pz 45 -2.252742 2 S pz
26 -1.946761 1 C d 1 17 1.852927 1 C pz
43 -1.657373 2 S px 12 1.435383 1 C py
Vector 68 Occ=0.000000D+00 E= 1.446745D+00
MO Center= -8.4D-01, -5.5D-01, 9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.644009 1 C s 99 -4.647424 4 H s
100 -2.986090 4 H s 14 -2.723559 1 C s
107 2.228901 4 H pz 13 1.756668 1 C pz
49 1.689096 2 S s 105 -1.681342 4 H px
24 -1.538490 1 C d -1 11 -1.426088 1 C px
Vector 69 Occ=0.000000D+00 E= 1.658830D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.825279 2 S py 41 -1.573971 2 S py
47 -1.187746 2 S py 45 1.022645 2 S pz
42 -0.881847 2 S pz 48 -0.665429 2 S pz
51 0.620946 2 S py 38 0.360331 2 S py
52 0.347854 2 S pz 39 0.201882 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.709233D+00
MO Center= -1.2D+00, 3.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.101669 2 S px 49 -1.645012 2 S s
40 -1.541150 2 S px 46 -1.176292 2 S px
14 1.026841 1 C s 10 -0.867185 1 C s
101 0.869704 4 H s 42 0.810692 2 S pz
45 -0.792131 2 S pz 17 -0.777173 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.899453D+00
MO Center= -1.2D+00, 4.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.336692 2 S s 10 3.174023 1 C s
49 3.107508 2 S s 14 -2.966508 1 C s
45 -2.659334 2 S pz 43 -1.806330 2 S px
13 -1.764716 1 C pz 44 1.490002 2 S py
42 1.356718 2 S pz 11 -1.291636 1 C px
Vector 72 Occ=0.000000D+00 E= 2.112720D+00
MO Center= -1.1D+00, 3.8D-01, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.819204 2 S d -2 58 -0.538194 2 S d -2
56 -0.459339 2 S d 1 55 -0.392034 2 S d 0
79 0.378062 3 Cl py 76 -0.373247 3 Cl py
61 0.301754 2 S d 1 54 -0.276824 2 S d -1
82 -0.252149 3 Cl py 60 0.232989 2 S d 0
Vector 73 Occ=0.000000D+00 E= 2.121994D+00
MO Center= -1.1D+00, 3.8D-01, -6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.352292 1 C s 84 -1.084406 3 Cl s
57 -0.820456 2 S d 2 54 0.558878 2 S d -1
62 0.540106 2 S d 2 15 0.382294 1 C px
59 -0.381482 2 S d -1 56 -0.374704 2 S d 1
85 0.357558 3 Cl px 101 -0.306705 4 H s
Vector 74 Occ=0.000000D+00 E= 2.212906D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.724298 2 S d 0 60 -0.659465 2 S d 0
54 0.511990 2 S d -1 59 -0.466302 2 S d -1
53 0.459297 2 S d -2 58 -0.423970 2 S d -2
57 0.417991 2 S d 2 62 -0.380613 2 S d 2
12 0.369353 1 C py 44 -0.257388 2 S py
Vector 75 Occ=0.000000D+00 E= 2.218316D+00
MO Center= -1.8D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.531676 2 S s 10 -1.015681 1 C s
80 1.016012 3 Cl pz 13 0.993810 1 C pz
77 -0.959781 3 Cl pz 61 -0.812406 2 S d 1
100 -0.779074 4 H s 83 -0.713019 3 Cl pz
84 0.712570 3 Cl s 56 0.688038 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.234785D+00
MO Center= 1.2D+00, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.812076 3 Cl py 76 1.666851 3 Cl py
82 1.043092 3 Cl py 80 -1.015161 3 Cl pz
77 0.933805 3 Cl pz 70 -0.652456 3 Cl py
83 0.584360 3 Cl pz 86 -0.510716 3 Cl py
71 -0.365520 3 Cl pz 87 -0.286095 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.262271D+00
MO Center= -3.3D-01, 9.4D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.641599 2 S s 10 1.613334 1 C s
45 -0.973690 2 S pz 11 -0.920345 1 C px
80 -0.851630 3 Cl pz 84 0.848582 3 Cl s
100 -0.832185 4 H s 78 0.819069 3 Cl px
77 0.772376 3 Cl pz 59 0.738045 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.334001D+00
MO Center= 8.7D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.171589 1 C s 49 -2.795364 2 S s
10 -1.833661 1 C s 33 1.538974 2 S s
80 -0.937440 3 Cl pz 11 0.925994 1 C px
17 -0.902703 1 C pz 45 0.853294 2 S pz
77 0.809985 3 Cl pz 84 -0.813424 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.334402D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.802881 3 Cl d 0 89 0.582185 3 Cl d -1
95 -0.529517 3 Cl d 0 92 0.462303 3 Cl d 2
94 -0.384010 3 Cl d -1 97 -0.304883 3 Cl d 2
44 0.163957 2 S py 25 0.138907 1 C d 0
45 0.110733 2 S pz 24 0.100047 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.361252D+00
MO Center= 7.5D-01, -1.8D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.467657 2 S s 78 1.017522 3 Cl px
75 -0.805411 3 Cl px 11 0.784387 1 C px
10 -0.762217 1 C s 45 0.717947 2 S pz
14 -0.651555 1 C s 80 -0.584545 3 Cl pz
89 -0.587368 3 Cl d -1 68 -0.541305 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.414627D+00
MO Center= 9.2D-01, -1.8D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.799609 3 Cl s 14 -1.435415 1 C s
78 1.369255 3 Cl px 10 1.122376 1 C s
33 -1.075972 2 S s 75 -1.050167 3 Cl px
15 -0.961178 1 C px 81 -0.748018 3 Cl px
68 -0.689390 3 Cl s 80 0.605835 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.455030D+00
MO Center= 1.2D+00, -3.0D-01, 5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.959275 3 Cl d -2 93 -0.823597 3 Cl d -2
91 -0.537435 3 Cl d 1 12 -0.460647 1 C py
96 0.461418 3 Cl d 1 23 -0.273787 1 C d -2
13 -0.258029 1 C pz 82 0.237103 3 Cl py
26 0.153394 1 C d 1 16 0.132472 1 C py
Vector 83 Occ=0.000000D+00 E= 2.553255D+00
MO Center= 6.2D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.038796 2 S s 10 -2.649526 1 C s
14 1.800485 1 C s 99 1.420001 4 H s
45 1.355863 2 S pz 11 1.329280 1 C px
13 1.334493 1 C pz 43 0.979166 2 S px
100 -0.780792 4 H s 44 -0.759671 2 S py
Vector 84 Occ=0.000000D+00 E= 2.663984D+00
MO Center= -4.0D-01, -2.6D-01, 4.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.428169 1 C py 4 -1.139171 1 C py
12 -0.804067 1 C py 9 0.799907 1 C pz
5 -0.638212 1 C pz 16 0.505485 1 C py
13 -0.451120 1 C pz 51 -0.333757 2 S py
17 0.283426 1 C pz 47 0.274172 2 S py
Vector 85 Occ=0.000000D+00 E= 2.693273D+00
MO Center= 3.3D-01, -2.8D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.055390 1 C s 68 -1.998486 3 Cl s
99 1.961180 4 H s 33 -1.636457 2 S s
11 1.575676 1 C px 13 -1.524394 1 C pz
78 1.317771 3 Cl px 43 -0.961434 2 S px
75 -0.859700 3 Cl px 12 0.854284 1 C py
Vector 86 Occ=0.000000D+00 E= 2.752562D+00
MO Center= -2.2D-01, -4.9D-01, 8.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.696909 1 C s 99 -4.457054 4 H s
14 -4.429615 1 C s 68 -1.983055 3 Cl s
49 1.811216 2 S s 78 1.481207 3 Cl px
13 1.431502 1 C pz 98 1.288888 4 H s
107 1.287942 4 H pz 101 1.107595 4 H s
Vector 87 Occ=0.000000D+00 E= 3.163656D+00
MO Center= -4.4D-01, -2.9D-01, 5.2D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.686449 1 C d 0 25 -0.508749 1 C d 0
19 0.484784 1 C d -1 18 -0.419225 1 C d -2
22 0.396398 1 C d 2 103 0.386118 4 H py
24 -0.358697 1 C d -1 12 0.300297 1 C py
27 -0.293328 1 C d 2 23 0.249457 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.182973D+00
MO Center= -3.8D-01, -3.3D-01, 5.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.761854 4 H s 7 1.471595 1 C px
10 -1.463088 1 C s 33 1.062066 2 S s
24 0.983002 1 C d -1 78 0.955156 3 Cl px
25 -0.893925 1 C d 0 68 -0.891017 3 Cl s
84 0.819094 3 Cl s 101 -0.794100 4 H s
Vector 89 Occ=0.000000D+00 E= 3.253990D+00
MO Center= -2.9D-01, -3.0D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.582828 3 Cl s 78 -2.025086 3 Cl px
7 -1.791211 1 C px 10 -1.532597 1 C s
11 -1.213096 1 C px 27 -1.071508 1 C d 2
3 1.062269 1 C px 75 0.911909 3 Cl px
97 0.771537 3 Cl d 2 14 0.758523 1 C s
Vector 90 Occ=0.000000D+00 E= 3.286169D+00
MO Center= -4.2D-01, -2.6D-01, 4.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.904757 1 C d -2 23 -0.653578 1 C d -2
21 -0.506907 1 C d 1 20 0.391762 1 C d 0
26 0.366138 1 C d 1 25 -0.332634 1 C d 0
19 0.277013 1 C d -1 24 -0.235140 1 C d -1
22 0.226158 1 C d 2 27 -0.191912 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.399406D+00
MO Center= -5.1D-01, -2.4D-01, 4.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.531323 4 H s 9 2.413311 1 C pz
10 1.711478 1 C s 8 -1.352140 1 C py
107 1.297203 4 H pz 5 -1.104396 1 C pz
100 -1.021519 4 H s 49 0.989180 2 S s
14 -0.927953 1 C s 106 -0.726843 4 H py
Vector 92 Occ=0.000000D+00 E= 3.444207D+00
MO Center= -3.5D-01, -2.8D-01, 4.9D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.512893 1 C d 1 33 1.488361 2 S s
10 -1.286301 1 C s 9 1.189267 1 C pz
45 0.993033 2 S pz 99 -0.958580 4 H s
23 0.847617 1 C d -2 21 -0.720573 1 C d 1
8 -0.666313 1 C py 13 0.657048 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.513076D+00
MO Center= -3.3D-01, -2.8D-01, 5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.709886 1 C s 14 -1.547488 1 C s
49 1.248055 2 S s 33 -1.218661 2 S s
25 0.843603 1 C d 0 22 0.732695 1 C d 2
13 -0.697171 1 C pz 24 -0.682694 1 C d -1
99 -0.642784 4 H s 20 -0.636651 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.914216D+00
MO Center= -7.9D-01, -6.6D-01, 1.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.031215 4 H py 106 -0.846831 4 H py
104 0.577571 4 H pz 107 -0.474453 4 H pz
12 0.384388 1 C py 20 -0.327775 1 C d 0
25 0.302059 1 C d 0 19 -0.231703 1 C d -1
13 0.215073 1 C pz 24 0.213609 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.999044D+00
MO Center= -8.0D-01, -6.8D-01, 1.2D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.120590 4 H px 105 -1.126021 4 H px
33 1.020225 2 S s 11 0.958340 1 C px
49 0.864332 2 S s 13 0.654413 1 C pz
84 -0.604625 3 Cl s 104 0.426327 4 H pz
15 0.384823 1 C px 10 -0.376572 1 C s
Vector 96 Occ=0.000000D+00 E= 4.719346D+00
MO Center= -7.2D-01, -5.8D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.700015 1 C s 100 -1.357164 4 H s
104 -1.036628 4 H pz 9 -0.650610 1 C pz
103 0.580697 4 H py 107 0.539355 4 H pz
19 0.514217 1 C d -1 102 0.501631 4 H px
84 0.480879 3 Cl s 21 -0.450233 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.910277D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.030658 2 S s 30 -2.555977 2 S s
32 -1.937597 2 S s 49 1.797849 2 S s
14 -1.572907 1 C s 10 1.177216 1 C s
17 1.024961 1 C pz 45 -0.666921 2 S pz
16 -0.574265 1 C py 43 -0.479340 2 S px
Vector 98 Occ=0.000000D+00 E= 9.742214D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.200084 3 Cl s 65 -2.677029 3 Cl s
67 -2.093158 3 Cl s 84 -2.006815 3 Cl s
68 1.846617 3 Cl s 14 1.273854 1 C s
10 -0.901149 1 C s 15 0.803209 1 C px
85 0.787040 3 Cl px 49 0.555707 2 S s
Vector 99 Occ=0.000000D+00 E= 1.728088D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200934 2 S py 35 -1.057236 2 S py
41 -0.829712 2 S py 39 0.672865 2 S pz
36 -0.592353 2 S pz 44 0.523129 2 S py
42 -0.464875 2 S pz 47 -0.299675 2 S py
45 0.293102 2 S pz 48 -0.167902 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.731705D+01
MO Center= -1.3D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.138919 2 S px 34 -1.000212 2 S px
40 -0.798472 2 S px 39 -0.680128 2 S pz
36 0.597283 2 S pz 43 0.538927 2 S px
42 0.476706 2 S pz 38 0.381068 2 S py
35 -0.334651 2 S py 45 -0.308087 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.757157D+01
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161090 1 C s 14 -1.128226 1 C s
33 -1.101016 2 S s 49 1.067027 2 S s
39 -1.015915 2 S pz 36 0.875321 2 S pz
45 -0.841616 2 S pz 42 0.808116 2 S pz
37 -0.796686 2 S px 34 0.686540 2 S px
Vector 102 Occ=0.000000D+00 E= 2.355472D+01
MO Center= -4.1D-01, -2.5D-01, 4.5D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.202334 1 C s 1 2.025994 1 C s
99 -0.691689 4 H s 6 0.667553 1 C s
49 -0.531737 2 S s 14 0.454496 1 C s
17 -0.255684 1 C pz 72 -0.248606 3 Cl px
69 -0.240830 3 Cl px 107 0.234882 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.579506D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.003130 3 Cl py 70 2.974231 3 Cl py
76 -2.113928 3 Cl py 74 1.682560 3 Cl pz
71 1.666369 3 Cl pz 77 -1.184368 3 Cl pz
79 1.104934 3 Cl py 80 0.619059 3 Cl pz
82 -0.525998 3 Cl py 83 -0.294700 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.594779D+01
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999123 3 Cl pz 71 2.974422 3 Cl pz
77 -2.136241 3 Cl pz 73 -1.680316 3 Cl py
70 -1.666476 3 Cl py 76 1.196870 3 Cl py
80 1.161674 3 Cl pz 49 0.783188 2 S s
79 -0.650851 3 Cl py 14 -0.588218 1 C s
Vector 105 Occ=0.000000D+00 E= 2.691472D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.521935 3 Cl px 72 3.518673 3 Cl px
75 -2.717282 3 Cl px 78 1.931216 3 Cl px
10 1.485038 1 C s 68 -1.280017 3 Cl s
14 -1.164418 1 C s 84 0.768496 3 Cl s
11 0.702898 1 C px 49 0.476670 2 S s
Vector 106 Occ=0.000000D+00 E= 1.890759D+02
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880768 2 S s 28 -1.538686 2 S s
30 -1.366003 2 S s 31 0.912921 2 S s
32 -0.416220 2 S s 49 0.375756 2 S s
14 -0.333255 1 C s 10 0.221420 1 C s
17 0.218721 1 C pz 16 -0.122545 1 C py
Vector 107 Occ=0.000000D+00 E= 2.157371D+02
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918707 3 Cl s 63 -1.542475 3 Cl s
65 -1.457345 3 Cl s 66 0.998125 3 Cl s
67 -0.474277 3 Cl s 84 -0.460686 3 Cl s
68 0.414967 3 Cl s 14 0.282690 1 C s
10 -0.195461 1 C s 15 0.187918 1 C px
center of mass
--------------
x = 0.02104679 y = -0.02714764 z = 0.04845360
moments of inertia (a.u.)
------------------
153.475093965617 105.167342930736 -187.705973190184
105.167342930736 527.847847728629 65.444824370361
-187.705973190184 65.444824370361 447.707319154190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.045158 0.582835 0.582835 -1.210828
1 0 1 0 -0.334152 0.570031 0.570031 -1.474214
1 0 0 1 0.597442 -1.016880 -1.016880 2.631202
2 2 0 0 -24.219026 -114.015310 -114.015310 203.811594
2 1 1 0 0.316633 25.565184 25.565184 -50.813735
2 1 0 1 -0.567553 -45.630756 -45.630756 90.693959
2 0 2 0 -23.316637 -21.233351 -21.233351 19.150065
2 0 1 1 -0.389208 16.895186 16.895186 -34.179580
2 0 0 2 -22.838738 -41.921711 -41.921711 61.004684
Task times cpu: 5.0s wall: 5.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-170863.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 20 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.24572080393588641
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-170863.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.30588093895893864
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 80136 29337192
maximum total K-bytes 81 29338
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 255.2s wall: 255.2s
# MYMACHINENAME: Eric Bylaska - bylaskamac :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.