Results from an EMSL Arrows Calculation
 |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=76594
bylaska@archive.emsl.pnl.gov:chemdb2/55/69/nwchemarrows-2023-1-29-21-50-170866.out-321247-2023-1-29-22:39:43
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-29-21-50-170866.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 170866 ########################
#
# NWChemJobId: 63d7459ce1bff76ed9fa4396
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jan 29 20:20:25 2023
# - adding tag osmiles:C(=S)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['thioformyl chloride', 'Chloroformthialdehyde', 'Methanethioyl chloride', 'DTXSID701318936', '16982-22-2']
#
# - queue_number = 170866
# - 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 = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 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
#
#
#
#
#
# Cl S
#
#
# __
# _/
# __ __/
# \__ _/ __
# \_ __/ _/
# \__ __/ __/
# \__ _/ _/
# \_ __/ __/
# \__ _/ __/
# \__ _/ _/
# \_ __/
# \_ _/
# |_/
# |
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# H
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#
title "swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:C(=S)Cl:osmiles
echo
start dft-pbe0-170866
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 pbe0
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-pbe0-170866.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-pbe0-170866.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 170866 ########################
================================================================================
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 21:50:58 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-2023-1-29-21-50-170866.nw
prefix = dft-pbe0-170866.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-170866.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=pbe0 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=pbe0 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=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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-pbe0-170866.movecs
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
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 -896.6522795664 -1.02D+03 1.32D-02 1.36D+00 0.8
d= 0,ls=0.0,diis 2 -896.2562081308 3.96D-01 1.15D-02 3.89D+00 1.3
d= 0,ls=0.0,diis 3 -896.7401625299 -4.84D-01 3.41D-03 1.41D-01 1.8
d= 0,ls=0.0,diis 4 -896.7569553728 -1.68D-02 1.45D-03 2.77D-02 2.2
d= 0,ls=0.0,diis 5 -896.7609478760 -3.99D-03 2.61D-04 9.82D-04 2.7
Resetting Diis
d= 0,ls=0.0,diis 6 -896.7610769085 -1.29D-04 4.59D-05 4.87D-05 3.3
d= 0,ls=0.0,diis 7 -896.7610823419 -5.43D-06 3.19D-05 1.81D-06 3.8
d= 0,ls=0.0,diis 8 -896.7610816860 6.56D-07 1.70D-05 6.35D-06 4.3
d= 0,ls=0.0,diis 9 -896.7610826035 -9.18D-07 2.74D-06 1.89D-07 4.8
Total DFT energy = -896.761082603548
One electron energy = -1479.240282766508
Coulomb energy = 519.902653303994
Exchange-Corr. energy = -59.306618235401
Nuclear repulsion energy = 121.883165094366
Numeric. integr. density = 39.999998911720
Total iterative time = 4.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017661D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903219D+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 0.654262 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.036824D+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 0.563452 1 C s 2 0.463724 1 C s
Vector 4 Occ=2.000000D+00 E=-9.575602D+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 0.608727 3 Cl s 65 0.500608 3 Cl s
64 -0.327805 3 Cl s 63 -0.121817 3 Cl s
67 0.058021 3 Cl s 84 0.027959 3 Cl s
68 -0.027259 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.015286D+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 0.591252 2 S s 30 0.520567 2 S s
29 -0.321059 2 S s 28 -0.119647 2 S s
32 0.051723 2 S s
Vector 6 Occ=2.000000D+00 E=-7.312063D+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 1.229773 3 Cl px 72 0.330196 3 Cl px
75 0.054308 3 Cl px 71 -0.044868 3 Cl pz
70 0.025141 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.303907D+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 1.074309 3 Cl py 71 0.601914 3 Cl pz
73 0.288393 3 Cl py 74 0.161581 3 Cl pz
76 0.046488 3 Cl py 77 0.026046 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.301969D+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 1.073463 3 Cl pz 70 -0.601439 3 Cl py
74 0.288148 3 Cl pz 73 -0.161444 3 Cl py
69 0.051459 3 Cl px 77 0.046249 3 Cl pz
76 -0.025912 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.951590D+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 0.543330 2 S pz 37 0.338535 2 S px
38 -0.304423 2 S py 36 0.288926 2 S pz
34 0.180030 2 S px 35 -0.161883 2 S py
42 0.044833 2 S pz 40 0.027987 2 S px
41 -0.025119 2 S py
Vector 10 Occ=2.000000D+00 E=-5.951120D+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 0.618755 2 S py 39 0.346682 2 S pz
35 0.328873 2 S py 36 0.184264 2 S pz
41 0.049789 2 S py 42 0.027896 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.942724D+00
MO Center= -1.2D+00, 4.4D-01, -7.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.623145 2 S px 34 0.331662 2 S px
39 -0.295522 2 S pz 38 0.165576 2 S py
36 -0.157281 2 S pz 35 0.088122 2 S py
40 0.049362 2 S px
Vector 12 Occ=2.000000D+00 E=-9.368639D-01
MO Center= 6.3D-01, -2.4D-01, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.487228 3 Cl s 68 0.456858 3 Cl s
66 -0.326329 3 Cl s 6 0.270453 1 C s
65 -0.172682 3 Cl s 84 -0.137667 3 Cl s
32 0.135878 2 S s 2 -0.100495 1 C s
78 -0.097758 3 Cl px 64 0.085977 3 Cl s
Vector 13 Occ=2.000000D+00 E=-7.923518D-01
MO Center= -4.1D-01, 3.5D-02, -6.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.460033 2 S s 67 -0.315570 3 Cl s
68 -0.305255 3 Cl s 33 0.279689 2 S s
31 -0.259993 2 S s 6 0.244641 1 C s
66 0.205211 3 Cl s 10 0.151821 1 C s
30 -0.151285 2 S s 65 0.109266 3 Cl s
Vector 14 Occ=2.000000D+00 E=-6.283955D-01
MO Center= -3.6D-01, -2.0D-01, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.382930 2 S s 6 -0.299159 1 C s
33 0.284641 2 S s 68 0.216401 3 Cl s
31 -0.208475 2 S s 10 -0.206498 1 C s
99 -0.197642 4 H s 67 0.193474 3 Cl s
78 0.148864 3 Cl px 9 -0.135283 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.072036D-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 0.348340 3 Cl px 69 -0.219208 3 Cl px
7 -0.216397 1 C px 68 0.190540 3 Cl s
99 0.178318 4 H s 75 0.157293 3 Cl px
67 0.141340 3 Cl s 3 -0.136563 1 C px
9 0.132193 1 C pz 81 0.127272 3 Cl px
Vector 16 Occ=2.000000D+00 E=-4.417634D-01
MO Center= -5.4D-01, 2.0D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.307932 2 S s 32 0.277523 2 S s
45 -0.269968 2 S pz 78 -0.183829 3 Cl px
80 0.171668 3 Cl pz 9 0.155915 1 C pz
43 -0.153688 2 S px 31 -0.151123 2 S s
44 0.151258 2 S py 7 0.149677 1 C px
Vector 17 Occ=2.000000D+00 E=-4.166497D-01
MO Center= 5.5D-01, -2.0D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.389235 3 Cl py 70 -0.233702 3 Cl py
80 0.218080 3 Cl pz 82 0.199449 3 Cl py
8 0.189603 1 C py 76 0.169348 3 Cl py
44 0.146557 2 S py 12 0.142094 1 C py
71 -0.130938 3 Cl pz 4 0.113277 1 C py
Vector 18 Occ=2.000000D+00 E=-3.509073D-01
MO Center= 8.4D-01, -2.0D-01, 3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.459741 3 Cl pz 83 0.288601 3 Cl pz
71 -0.276632 3 Cl pz 79 -0.257583 3 Cl py
77 0.206426 3 Cl pz 82 -0.161697 3 Cl py
45 0.156513 2 S pz 70 0.154991 3 Cl py
76 -0.115656 3 Cl py 9 -0.110670 1 C pz
Vector 19 Occ=2.000000D+00 E=-3.102533D-01
MO Center= -2.5D-01, 7.9D-02, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.367086 2 S py 79 -0.306244 3 Cl py
82 -0.211563 3 Cl py 45 0.205671 2 S pz
70 0.180746 3 Cl py 47 0.175854 2 S py
41 0.173777 2 S py 80 -0.171582 3 Cl pz
8 0.147753 1 C py 12 0.140325 1 C py
Vector 20 Occ=2.000000D+00 E=-2.632949D-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 0.506495 2 S px 46 0.304113 2 S px
40 0.242281 2 S px 45 -0.229653 2 S pz
37 -0.169572 2 S px 78 0.142188 3 Cl px
48 -0.131639 2 S pz 44 0.128671 2 S py
42 -0.104779 2 S pz 49 0.102324 2 S s
Vector 21 Occ=0.000000D+00 E=-1.104752D-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 0.368005 1 C py 44 -0.355845 2 S py
47 -0.302965 2 S py 8 0.294051 1 C py
13 0.206186 1 C pz 16 0.200240 1 C py
45 -0.199372 2 S pz 4 0.184798 1 C py
48 -0.169745 2 S pz 9 0.164751 1 C pz
Vector 22 Occ=0.000000D+00 E=-6.851497D-03
MO Center= -4.4D-01, -6.2D-01, 1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.432285 1 C s 101 -1.880869 4 H s
84 -1.122202 3 Cl s 49 -0.860689 2 S s
10 0.778283 1 C s 85 0.562070 3 Cl px
100 -0.383243 4 H s 81 0.358908 3 Cl px
6 0.316513 1 C s 52 -0.279437 2 S pz
Vector 23 Occ=0.000000D+00 E= 1.060617D-02
MO Center= 7.3D-01, -5.4D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.173029 3 Cl s 14 -2.220831 1 C s
101 -2.220427 4 H s 15 -1.960806 1 C px
85 -1.428389 3 Cl px 17 0.882073 1 C pz
16 -0.494210 1 C py 50 0.486809 2 S px
49 0.384250 2 S s 68 0.284982 3 Cl s
Vector 24 Occ=0.000000D+00 E= 3.972035D-02
MO Center= -1.7D+00, 8.1D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.784616 2 S s 84 -1.581003 3 Cl s
52 1.398591 2 S pz 15 1.155818 1 C px
50 1.025266 2 S px 51 -0.783602 2 S py
85 0.748831 3 Cl px 101 -0.668932 4 H s
17 0.626854 1 C pz 14 -0.472502 1 C s
Vector 25 Occ=0.000000D+00 E= 4.473502D-02
MO Center= 2.0D-01, 2.4D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.718452 2 S s 101 -2.791192 4 H s
17 2.217646 1 C pz 16 -1.242501 1 C py
50 1.137564 2 S px 100 -0.664152 4 H s
85 0.648895 3 Cl px 84 -0.515073 3 Cl s
15 0.510192 1 C px 52 0.499992 2 S pz
Vector 26 Occ=0.000000D+00 E= 5.754515D-02
MO Center= -5.4D-01, 8.9D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.975277 2 S py 47 -0.623081 2 S py
52 0.546426 2 S pz 48 -0.349099 2 S pz
86 0.319793 3 Cl py 16 0.296395 1 C py
82 -0.234978 3 Cl py 87 0.179174 3 Cl pz
17 0.166060 1 C pz 83 -0.131654 3 Cl pz
Vector 27 Occ=0.000000D+00 E= 7.077162D-02
MO Center= -1.1D+00, -6.1D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.961533 2 S s 14 -3.317699 1 C s
52 1.972659 2 S pz 101 -1.910537 4 H s
17 1.630131 1 C pz 51 -1.105241 2 S py
16 -0.913329 1 C py 87 -0.770065 3 Cl pz
46 0.604596 2 S px 86 0.431453 3 Cl py
Vector 28 Occ=0.000000D+00 E= 8.996495D-02
MO Center= -1.9D-01, -6.2D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.127205 1 C s 84 -3.665764 3 Cl s
15 2.771680 1 C px 50 -1.201538 2 S px
101 -1.159739 4 H s 52 0.849643 2 S pz
49 0.777954 2 S s 87 0.724414 3 Cl pz
33 -0.475597 2 S s 51 -0.476037 2 S py
Vector 29 Occ=0.000000D+00 E= 9.358812D-02
MO Center= 9.8D-02, 5.1D-02, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.435442 2 S py 86 -1.111309 3 Cl py
52 0.804251 2 S pz 87 -0.622646 3 Cl pz
47 -0.498272 2 S py 16 -0.445009 1 C py
82 0.440423 3 Cl py 48 -0.279172 2 S pz
17 -0.249323 1 C pz 83 0.246760 3 Cl pz
Vector 30 Occ=0.000000D+00 E= 9.862023D-02
MO Center= 1.2D+00, -3.7D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.784834 3 Cl s 15 -1.418628 1 C px
14 -1.181611 1 C s 81 -1.082617 3 Cl px
101 -1.043445 4 H s 85 0.849450 3 Cl px
10 -0.810012 1 C s 50 -0.726116 2 S px
46 0.633005 2 S px 100 0.609375 4 H s
Vector 31 Occ=0.000000D+00 E= 1.100180D-01
MO Center= -1.3D-02, -2.2D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.367932 1 C py 86 -1.565290 3 Cl py
17 1.326443 1 C pz 51 -1.244488 2 S py
87 -0.876956 3 Cl pz 52 -0.697316 2 S pz
12 -0.378521 1 C py 82 0.368879 3 Cl py
13 -0.212084 1 C pz 83 0.206682 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.103508D-01
MO Center= -1.1D+00, -1.3D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.936882 2 S s 14 -7.548256 1 C s
17 4.621110 1 C pz 101 -3.371290 4 H s
16 -2.588986 1 C py 84 1.553620 3 Cl s
33 1.186696 2 S s 15 1.140346 1 C px
48 1.144082 2 S pz 52 0.913169 2 S pz
Vector 33 Occ=0.000000D+00 E= 1.277174D-01
MO Center= 3.6D-01, 1.4D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.313606 1 C s 49 -5.477122 2 S s
84 -4.047456 3 Cl s 15 3.112284 1 C px
50 -2.490070 2 S px 101 2.094974 4 H s
87 -1.666985 3 Cl pz 17 -1.305841 1 C pz
85 0.998742 3 Cl px 86 0.933983 3 Cl py
Vector 34 Occ=0.000000D+00 E= 1.367545D-01
MO Center= -1.1D+00, -9.0D-01, 1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.842635 1 C s 101 -7.207038 4 H s
17 3.514267 1 C pz 15 -2.044161 1 C px
16 -1.968968 1 C py 48 -0.897755 2 S pz
87 -0.799695 3 Cl pz 13 -0.702307 1 C pz
33 -0.605120 2 S s 50 0.589354 2 S px
Vector 35 Occ=0.000000D+00 E= 1.519892D-01
MO Center= -7.9D-01, 3.9D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.002924 1 C s 49 -17.285037 2 S s
84 -8.403831 3 Cl s 17 -5.596948 1 C pz
52 -5.010360 2 S pz 50 -3.214529 2 S px
16 3.135859 1 C py 85 3.013315 3 Cl px
51 2.807204 2 S py 101 2.411814 4 H s
Vector 36 Occ=0.000000D+00 E= 1.837978D-01
MO Center= 3.1D-01, -1.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.759184 2 S s 84 -12.949840 3 Cl s
15 6.840738 1 C px 17 4.966926 1 C pz
85 4.230931 3 Cl px 52 3.718291 2 S pz
16 -2.782857 1 C py 101 -2.770661 4 H s
51 -2.083285 2 S py 50 1.381261 2 S px
Vector 37 Occ=0.000000D+00 E= 1.925415D-01
MO Center= -5.9D-01, -3.9D-01, 7.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.605003 1 C pz 49 6.529252 2 S s
84 6.436019 3 Cl s 101 -6.371102 4 H s
14 -4.171875 1 C s 15 -4.170422 1 C px
100 -4.146704 4 H s 16 -3.700645 1 C py
85 -1.361497 3 Cl px 10 1.313101 1 C s
Vector 38 Occ=0.000000D+00 E= 3.278646D-01
MO Center= -8.3D-01, 5.5D-01, -9.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.982935 2 S s 17 3.347387 1 C pz
14 -2.585292 1 C s 48 2.466044 2 S pz
16 -1.875465 1 C py 101 -1.633724 4 H s
47 -1.381594 2 S py 100 -1.336572 4 H s
33 0.955989 2 S s 46 0.911002 2 S px
Vector 39 Occ=0.000000D+00 E= 3.281561D-01
MO Center= -1.0D+00, 4.5D-01, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.172646 2 S py 51 -1.576972 2 S py
48 1.217198 2 S pz 52 -0.883526 2 S pz
44 -0.729564 2 S py 45 -0.408738 2 S pz
60 -0.181556 2 S d 0 12 -0.161872 1 C py
93 -0.158116 3 Cl d -2 16 0.148581 1 C py
Vector 40 Occ=0.000000D+00 E= 3.426633D-01
MO Center= -1.2D+00, 3.8D-01, -6.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.573591 2 S px 50 -2.010652 2 S px
15 1.685386 1 C px 84 -1.419348 3 Cl s
49 1.308554 2 S s 100 1.075443 4 H s
81 0.942558 3 Cl px 43 -0.815396 2 S px
52 0.781313 2 S pz 51 -0.437758 2 S py
Vector 41 Occ=0.000000D+00 E= 3.640355D-01
MO Center= -4.6D-01, 7.7D-02, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.692847 2 S py 58 -0.475236 2 S d -2
48 0.388199 2 S pz 51 -0.329964 2 S py
16 -0.278402 1 C py 93 0.268886 3 Cl d -2
61 0.266267 2 S d 1 44 -0.235925 2 S py
23 -0.225399 1 C d -2 52 -0.184874 2 S pz
Vector 42 Occ=0.000000D+00 E= 3.734107D-01
MO Center= 9.5D-02, 2.7D-02, -4.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.645791 2 S py 82 0.469084 3 Cl py
51 -0.451609 2 S py 86 -0.421291 3 Cl py
48 0.361813 2 S pz 44 -0.352690 2 S py
95 -0.316264 3 Cl d 0 16 0.283036 1 C py
60 0.268407 2 S d 0 83 0.262818 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 3.821220D-01
MO Center= 2.4D-01, -9.2D-02, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.766471 1 C s 101 -2.799484 4 H s
100 -2.581141 4 H s 17 2.093970 1 C pz
15 -1.717054 1 C px 85 1.556780 3 Cl px
81 -1.498355 3 Cl px 46 1.287809 2 S px
16 -1.173210 1 C py 68 0.635559 3 Cl s
Vector 44 Occ=0.000000D+00 E= 3.933659D-01
MO Center= -6.6D-01, 9.1D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.108458 1 C s 84 -2.381383 3 Cl s
100 -1.379785 4 H s 101 -1.319247 4 H s
11 -1.176233 1 C px 15 1.070385 1 C px
48 -1.052866 2 S pz 49 -0.913630 2 S s
17 0.870594 1 C pz 10 0.681545 1 C s
Vector 45 Occ=0.000000D+00 E= 4.165965D-01
MO Center= 5.1D-01, -3.0D-01, 5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.488237 1 C pz 101 -3.093430 4 H s
49 3.021785 2 S s 100 -2.438350 4 H s
10 2.333047 1 C s 16 -1.954387 1 C py
84 1.885315 3 Cl s 15 -1.449651 1 C px
81 1.408196 3 Cl px 87 -1.254552 3 Cl pz
Vector 46 Occ=0.000000D+00 E= 4.362248D-01
MO Center= 6.3D-01, -9.9D-02, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.319870 3 Cl py 86 -1.005838 3 Cl py
83 0.739510 3 Cl pz 87 -0.563564 3 Cl pz
79 -0.547684 3 Cl py 58 0.359392 2 S d -2
80 -0.306861 3 Cl pz 93 0.269797 3 Cl d -2
95 0.249943 3 Cl d 0 16 0.222199 1 C py
Vector 47 Occ=0.000000D+00 E= 4.373579D-01
MO Center= 1.1D+00, -5.7D-02, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.403124 1 C s 49 -3.123584 2 S s
81 2.062764 3 Cl px 84 -1.312860 3 Cl s
11 1.302039 1 C px 52 -1.235027 2 S pz
100 -1.142297 4 H s 17 -1.072046 1 C pz
13 0.974846 1 C pz 68 -0.905743 3 Cl s
Vector 48 Occ=0.000000D+00 E= 4.680084D-01
MO Center= 3.7D-01, -1.6D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.287411 2 S s 17 2.256142 1 C pz
101 -2.238010 4 H s 100 -2.120398 4 H s
14 -1.477017 1 C s 16 -1.264069 1 C py
13 1.013091 1 C pz 83 -0.997782 3 Cl pz
15 -0.984884 1 C px 46 0.986371 2 S px
Vector 49 Occ=0.000000D+00 E= 4.771860D-01
MO Center= 1.1D-01, -4.6D-02, 8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.429261 3 Cl d 0 47 0.420900 2 S py
60 0.354625 2 S d 0 16 -0.339142 1 C py
94 0.303486 3 Cl d -1 8 -0.291784 1 C py
12 0.279808 1 C py 59 0.250729 2 S d -1
97 0.247834 3 Cl d 2 48 0.235804 2 S pz
Vector 50 Occ=0.000000D+00 E= 4.790158D-01
MO Center= 4.9D-03, -1.7D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.702680 1 C s 49 -6.218331 2 S s
17 -3.540402 1 C pz 84 -3.163587 3 Cl s
101 3.020162 4 H s 16 1.983606 1 C py
52 -1.462849 2 S pz 83 1.316277 3 Cl pz
50 -1.076140 2 S px 13 0.869010 1 C pz
Vector 51 Occ=0.000000D+00 E= 4.936508D-01
MO Center= 6.8D-01, -1.2D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.517592 3 Cl py 86 -0.909897 3 Cl py
83 0.850280 3 Cl pz 79 -0.731731 3 Cl py
47 -0.613031 2 S py 51 0.523299 2 S py
87 -0.509797 3 Cl pz 80 -0.409976 3 Cl pz
48 -0.343468 2 S pz 58 -0.319883 2 S d -2
Vector 52 Occ=0.000000D+00 E= 5.178145D-01
MO Center= -2.6D-01, -4.0D-01, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.516785 3 Cl s 100 -3.682937 4 H s
11 -2.921972 1 C px 15 -1.963723 1 C px
81 -1.781226 3 Cl px 17 1.443586 1 C pz
101 -1.310713 4 H s 68 1.056742 3 Cl s
33 -0.929426 2 S s 14 -0.900175 1 C s
Vector 53 Occ=0.000000D+00 E= 5.613820D-01
MO Center= -5.5D-01, -4.0D-01, 7.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.475496 1 C py 16 -1.214177 1 C py
13 0.826686 1 C pz 51 0.739563 2 S py
8 -0.727690 1 C py 17 -0.680277 1 C pz
86 0.650639 3 Cl py 82 -0.616763 3 Cl py
47 -0.553704 2 S py 52 0.414363 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.051477D-01
MO Center= -7.9D-01, -2.8D-01, 4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.901161 2 S s 13 3.245906 1 C pz
100 -3.220251 4 H s 14 -2.502063 1 C s
10 2.399127 1 C s 12 -1.818614 1 C py
99 -1.284543 4 H s 32 -1.226798 2 S s
101 1.108256 4 H s 84 0.784491 3 Cl s
Vector 55 Occ=0.000000D+00 E= 6.552234D-01
MO Center= -2.8D-01, -2.6D-02, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.087696 1 C s 49 -1.753462 2 S s
10 -1.562368 1 C s 11 1.472313 1 C px
83 -0.942788 3 Cl pz 15 -0.849964 1 C px
46 -0.821828 2 S px 52 -0.821324 2 S pz
17 -0.788922 1 C pz 87 0.713774 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.012392D-01
MO Center= -3.2D-01, -4.4D-02, 7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.976060 2 S s 14 -6.259315 1 C s
10 5.621443 1 C s 33 -3.344071 2 S s
84 -2.556673 3 Cl s 52 2.383777 2 S pz
15 2.306321 1 C px 11 -1.680993 1 C px
99 -1.617189 4 H s 17 1.356765 1 C pz
Vector 57 Occ=0.000000D+00 E= 7.522442D-01
MO Center= 3.6D-01, -3.0D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.420015 1 C s 84 -4.296873 3 Cl s
13 -1.789107 1 C pz 10 -1.764620 1 C s
99 1.723333 4 H s 15 1.409059 1 C px
101 -1.232534 4 H s 85 1.153445 3 Cl px
12 1.002397 1 C py 17 0.901479 1 C pz
Vector 58 Occ=0.000000D+00 E= 8.105583D-01
MO Center= -3.8D-01, -2.8D-01, 5.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.574497 1 C py 13 0.882344 1 C pz
106 -0.761073 4 H py 82 -0.673788 3 Cl py
47 -0.657798 2 S py 16 -0.471478 1 C py
51 0.459340 2 S py 93 0.455264 3 Cl d -2
107 -0.426426 4 H pz 60 -0.380810 2 S d 0
Vector 59 Occ=0.000000D+00 E= 8.153194D-01
MO Center= -3.4D-01, -1.3D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.216526 1 C s 49 -3.479982 2 S s
10 -2.920175 1 C s 84 -2.868053 3 Cl s
33 2.810834 2 S s 13 2.474426 1 C pz
17 -1.917731 1 C pz 101 1.609393 4 H s
15 1.503559 1 C px 68 1.468976 3 Cl s
Vector 60 Occ=0.000000D+00 E= 8.714428D-01
MO Center= -8.3D-01, 2.2D-01, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.706285 2 S s 14 -2.863266 1 C s
17 2.290818 1 C pz 33 1.602843 2 S s
32 -1.431493 2 S s 16 -1.283498 1 C py
6 -1.022432 1 C s 101 -0.951647 4 H s
13 -0.888287 1 C pz 48 0.776064 2 S pz
Vector 61 Occ=0.000000D+00 E= 9.657806D-01
MO Center= 2.2D-02, -3.8D-01, 6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951144 3 Cl s 11 -1.924150 1 C px
49 -1.734614 2 S s 10 -1.539305 1 C s
15 -1.370325 1 C px 85 -1.354380 3 Cl px
67 1.341890 3 Cl s 14 -0.912395 1 C s
99 0.913975 4 H s 13 -0.875568 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.865310D-01
MO Center= -2.7D-01, -2.3D-01, 4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.094697 1 C d -2 26 -0.613331 1 C d 1
93 0.561413 3 Cl d -2 60 0.468896 2 S d 0
82 -0.461951 3 Cl py 25 0.405778 1 C d 0
59 0.331505 2 S d -1 96 -0.314548 3 Cl d 1
47 0.295649 2 S py 24 0.286870 1 C d -1
Vector 63 Occ=0.000000D+00 E= 1.075375D+00
MO Center= -6.7D-01, -1.3D-01, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.249916 1 C s 33 -5.101212 2 S s
13 -2.693332 1 C pz 11 -2.338538 1 C px
49 1.942626 2 S s 14 -1.913233 1 C s
48 -1.722862 2 S pz 12 1.509023 1 C py
45 -1.427999 2 S pz 99 -1.307321 4 H s
Vector 64 Occ=0.000000D+00 E= 1.078733D+00
MO Center= -5.0D-01, -3.7D-01, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.211430 4 H py 25 -1.056198 1 C d 0
24 -0.746808 1 C d -1 107 0.678778 4 H pz
27 -0.609786 1 C d 2 23 0.454061 1 C d -2
58 -0.347746 2 S d -2 26 -0.254399 1 C d 1
44 -0.229792 2 S py 60 -0.217572 2 S d 0
Vector 65 Occ=0.000000D+00 E= 1.212386D+00
MO Center= 7.4D-01, -3.0D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.197489 3 Cl s 11 -3.110514 1 C px
84 -3.052112 3 Cl s 14 2.750761 1 C s
10 -2.339651 1 C s 67 -2.258525 3 Cl s
81 -2.221175 3 Cl px 49 1.917911 2 S s
85 1.645895 3 Cl px 17 1.599192 1 C pz
Vector 66 Occ=0.000000D+00 E= 1.253530D+00
MO Center= -2.7D-01, -2.9D-01, 5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.373065 1 C s 68 -4.027651 3 Cl s
84 2.444915 3 Cl s 14 -1.965898 1 C s
100 -1.907209 4 H s 49 1.820262 2 S s
17 1.727751 1 C pz 11 1.715678 1 C px
81 1.617061 3 Cl px 15 -1.599028 1 C px
Vector 67 Occ=0.000000D+00 E= 1.345650D+00
MO Center= -3.3D-01, -3.9D-01, 6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.351722 2 S s 14 3.279193 1 C s
33 3.105977 2 S s 10 -2.921722 1 C s
13 2.266017 1 C pz 45 1.992083 2 S pz
26 1.642244 1 C d 1 17 -1.341291 1 C pz
43 1.306798 2 S px 12 -1.269603 1 C py
Vector 68 Occ=0.000000D+00 E= 1.432897D+00
MO Center= -7.9D-01, -5.9D-01, 1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.300210 1 C s 99 -4.553871 4 H s
100 -3.055863 4 H s 14 -2.214989 1 C s
107 2.222306 4 H pz 13 1.934275 1 C pz
105 -1.695868 4 H px 84 1.566532 3 Cl s
24 -1.366238 1 C d -1 11 -1.358753 1 C px
Vector 69 Occ=0.000000D+00 E= 1.694369D+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 1.794657 2 S py 41 -1.575907 2 S py
47 -1.185809 2 S py 45 1.005509 2 S pz
42 -0.882949 2 S pz 48 -0.664385 2 S pz
51 0.632089 2 S py 38 0.363114 2 S py
52 0.354148 2 S pz 39 0.203445 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.748430D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.044304 2 S px 40 -1.564142 2 S px
46 -1.236190 2 S px 49 -1.157803 2 S s
42 0.786532 2 S pz 45 -0.768529 2 S pz
101 0.733482 4 H s 10 -0.709231 1 C s
48 0.657683 2 S pz 52 -0.608674 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.931257D+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
----- ------------ --------------- ----- ------------ ---------------
10 3.191497 1 C s 49 3.186149 2 S s
14 -3.042365 1 C s 33 -2.901736 2 S s
45 -2.559694 2 S pz 43 -1.678903 2 S px
13 -1.650958 1 C pz 44 1.434144 2 S py
42 1.368559 2 S pz 17 1.116170 1 C pz
Vector 72 Occ=0.000000D+00 E= 2.156941D+00
MO Center= -9.7D-01, 3.8D-01, -6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.832044 2 S d -2 58 -0.530615 2 S d -2
79 0.479203 3 Cl py 76 -0.475566 3 Cl py
56 -0.466179 2 S d 1 55 -0.344685 2 S d 0
82 -0.304239 3 Cl py 61 0.297294 2 S d 1
80 0.268488 3 Cl pz 77 -0.266450 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.171000D+00
MO Center= -1.1D+00, 4.0D-01, -7.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.596895 1 C s 84 -1.199309 3 Cl s
57 -0.861434 2 S d 2 62 0.559068 2 S d 2
54 0.518961 2 S d -1 15 0.409795 1 C px
59 -0.349362 2 S d -1 56 -0.334471 2 S d 1
85 0.332797 3 Cl px 49 -0.311555 2 S s
Vector 74 Occ=0.000000D+00 E= 2.253707D+00
MO Center= -7.6D-01, 3.1D-01, -5.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.793728 3 Cl py 76 -0.725403 3 Cl py
55 0.715284 2 S d 0 60 -0.624556 2 S d 0
54 0.505700 2 S d -1 82 -0.492179 3 Cl py
80 0.444707 3 Cl pz 59 -0.441556 2 S d -1
57 0.412971 2 S d 2 77 -0.406425 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.267447D+00
MO Center= 6.9D-01, -8.8D-02, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.608602 3 Cl py 76 1.479855 3 Cl py
80 -0.901261 3 Cl pz 82 0.905018 3 Cl py
77 0.829127 3 Cl pz 70 -0.579701 3 Cl py
83 0.507059 3 Cl pz 86 -0.435802 3 Cl py
53 0.411408 2 S d -2 58 -0.336976 2 S d -2
Vector 76 Occ=0.000000D+00 E= 2.269488D+00
MO Center= -4.4D-01, 1.9D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.961782 4 H s 84 -0.806181 3 Cl s
15 0.695832 1 C px 56 -0.658185 2 S d 1
13 -0.650779 1 C pz 61 0.638696 2 S d 1
33 -0.593165 2 S s 101 0.566035 4 H s
80 -0.484418 3 Cl pz 77 0.478043 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.298659D+00
MO Center= 6.6D-01, -1.5D-01, 2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.568822 3 Cl pz 77 -1.406897 3 Cl pz
99 -1.167048 4 H s 83 -0.984037 3 Cl pz
14 -0.964181 1 C s 33 0.919167 2 S s
79 -0.878981 3 Cl py 76 0.788258 3 Cl py
49 0.605451 2 S s 45 0.598139 2 S pz
Vector 78 Occ=0.000000D+00 E= 2.368289D+00
MO Center= 4.6D-01, -2.2D-02, 3.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.377489 2 S s 14 2.335919 1 C s
10 -1.889398 1 C s 33 1.562162 2 S s
17 -1.144337 1 C pz 11 0.919507 1 C px
45 0.918044 2 S pz 84 -0.855523 3 Cl s
101 0.819422 4 H s 52 -0.653993 2 S pz
Vector 79 Occ=0.000000D+00 E= 2.369386D+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 0.812051 3 Cl d 0 89 0.574100 3 Cl d -1
95 -0.534212 3 Cl d 0 92 0.468838 3 Cl d 2
94 -0.377675 3 Cl d -1 97 -0.308428 3 Cl d 2
44 0.148605 2 S py 25 0.124051 1 C d 0
47 -0.107998 2 S py 106 -0.102025 4 H py
Vector 80 Occ=0.000000D+00 E= 2.403005D+00
MO Center= 9.2D-01, -1.2D-01, 2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.510349 3 Cl px 14 1.460093 1 C s
84 -1.235105 3 Cl s 75 1.198958 3 Cl px
33 -0.966306 2 S s 11 -0.769107 1 C px
68 0.720720 3 Cl s 81 0.666566 3 Cl px
15 0.587230 1 C px 99 0.521482 4 H s
Vector 81 Occ=0.000000D+00 E= 2.481416D+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 -2.223049 2 S s 10 2.075982 1 C s
84 1.658418 3 Cl s 14 -1.498192 1 C s
45 -1.107605 2 S pz 13 -0.958785 1 C pz
43 -0.913770 2 S px 78 0.857240 3 Cl px
15 -0.762855 1 C px 61 0.750092 2 S d 1
Vector 82 Occ=0.000000D+00 E= 2.485317D+00
MO Center= 1.3D+00, -2.7D-01, 4.8D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.967879 3 Cl d -2 93 -0.834924 3 Cl d -2
91 -0.542279 3 Cl d 1 96 0.467789 3 Cl d 1
12 -0.451845 1 C py 23 -0.286462 1 C d -2
13 -0.253169 1 C pz 82 0.243312 3 Cl py
26 0.160498 1 C d 1 16 0.136940 1 C py
Vector 83 Occ=0.000000D+00 E= 2.562492D+00
MO Center= 4.9D-01, -2.0D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -2.632416 2 S s 10 2.571484 1 C s
14 -2.022878 1 C s 99 -1.548860 4 H s
11 -1.322028 1 C px 45 -1.313429 2 S pz
13 -1.164284 1 C pz 49 0.815534 2 S s
91 -0.764653 3 Cl d 1 43 -0.743286 2 S px
Vector 84 Occ=0.000000D+00 E= 2.689916D+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 1.416610 1 C py 4 -1.141502 1 C py
9 0.793699 1 C pz 12 -0.786152 1 C py
5 -0.639560 1 C pz 16 0.475658 1 C py
13 -0.440463 1 C pz 51 -0.302717 2 S py
79 -0.272427 3 Cl py 17 0.266502 1 C pz
Vector 85 Occ=0.000000D+00 E= 2.731616D+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 2.448984 4 H s 68 -2.223491 3 Cl s
11 1.776928 1 C px 13 -1.778720 1 C pz
10 1.708314 1 C s 78 1.568464 3 Cl px
33 -1.439060 2 S s 12 0.996580 1 C py
101 -0.987293 4 H s 75 -0.973434 3 Cl px
Vector 86 Occ=0.000000D+00 E= 2.825696D+00
MO Center= -7.8D-02, -4.5D-01, 8.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.729165 1 C s 14 -4.016142 1 C s
99 -3.930245 4 H s 68 -2.037974 3 Cl s
49 1.848201 2 S s 78 1.503191 3 Cl px
33 -1.204981 2 S s 98 1.175517 4 H s
107 1.166108 4 H pz 13 0.938803 1 C pz
Vector 87 Occ=0.000000D+00 E= 3.205592D+00
MO Center= -5.2D-01, -4.1D-01, 7.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.947119 4 H s 10 -1.431850 1 C s
33 1.125917 2 S s 100 -1.088920 4 H s
17 0.855299 1 C pz 24 0.839809 1 C d -1
101 -0.774051 4 H s 7 0.759475 1 C px
84 0.668183 3 Cl s 19 -0.627876 1 C d -1
Vector 88 Occ=0.000000D+00 E= 3.207005D+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 0.671846 1 C d 0 25 -0.502759 1 C d 0
19 0.475053 1 C d -1 18 -0.469029 1 C d -2
22 0.387875 1 C d 2 103 0.381052 4 H py
24 -0.355543 1 C d -1 12 0.320709 1 C py
23 0.320261 1 C d -2 27 -0.290289 1 C d 2
Vector 89 Occ=0.000000D+00 E= 3.241351D+00
MO Center= -3.3D-01, -2.3D-01, 4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.524202 3 Cl s 10 -2.159998 1 C s
78 -1.983194 3 Cl px 7 -1.723013 1 C px
14 1.136942 1 C s 3 1.046403 1 C px
9 -1.047551 1 C pz 27 -1.027200 1 C d 2
99 1.016848 4 H s 11 -0.921609 1 C px
Vector 90 Occ=0.000000D+00 E= 3.292284D+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 0.875293 1 C d -2 23 -0.601274 1 C d -2
21 -0.490408 1 C d 1 20 0.429846 1 C d 0
26 0.336881 1 C d 1 25 -0.320282 1 C d 0
19 0.303897 1 C d -1 22 0.248169 1 C d 2
24 -0.226436 1 C d -1 82 0.190393 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.374225D+00
MO Center= -3.3D-01, -3.0D-01, 5.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.299594 4 H s 9 -1.902598 1 C pz
7 1.620262 1 C px 68 -1.268121 3 Cl s
10 -1.234415 1 C s 78 1.179524 3 Cl px
107 -1.133072 4 H pz 8 1.065988 1 C py
11 0.953311 1 C px 100 0.891954 4 H s
Vector 92 Occ=0.000000D+00 E= 3.440974D+00
MO Center= -3.5D-01, -2.7D-01, 4.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.903224 4 H s 14 1.554626 1 C s
26 -1.470607 1 C d 1 9 -1.431224 1 C pz
23 -0.823950 1 C d -2 8 0.801886 1 C py
33 -0.732135 2 S s 5 0.663709 1 C pz
21 0.666127 1 C d 1 45 -0.659642 2 S pz
Vector 93 Occ=0.000000D+00 E= 3.537344D+00
MO Center= -3.7D-01, -3.3D-01, 6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.350129 2 S s 10 1.326831 1 C s
14 -1.088160 1 C s 49 1.086096 2 S s
25 0.856339 1 C d 0 13 -0.848185 1 C pz
11 -0.838650 1 C px 26 -0.714928 1 C d 1
22 0.679316 1 C d 2 27 -0.669354 1 C d 2
Vector 94 Occ=0.000000D+00 E= 3.901896D+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 1.031403 4 H py 106 -0.838528 4 H py
104 0.577873 4 H pz 107 -0.469810 4 H pz
12 0.370758 1 C py 20 -0.309560 1 C d 0
25 0.285333 1 C d 0 19 -0.218857 1 C d -1
13 0.207728 1 C pz 24 0.201728 1 C d -1
Vector 95 Occ=0.000000D+00 E= 3.990577D+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 1.085228 1 C px 102 1.078440 4 H px
105 -1.073684 4 H px 33 0.892654 2 S s
84 -0.671165 3 Cl s 49 0.657093 2 S s
13 0.612028 1 C pz 68 -0.542003 3 Cl s
104 0.488119 4 H pz 107 -0.461324 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.699937D+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 1.917318 1 C s 100 -1.411603 4 H s
104 -0.991582 4 H pz 84 0.608003 3 Cl s
107 0.587026 4 H pz 102 0.575338 4 H px
9 -0.566067 1 C pz 103 0.555563 4 H py
68 -0.507491 3 Cl s 21 -0.479636 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.905915D+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 2.994648 2 S s 30 -2.546435 2 S s
32 -1.829327 2 S s 49 0.802995 2 S s
17 0.697770 1 C pz 14 -0.678016 1 C s
10 0.661559 1 C s 45 -0.522605 2 S pz
29 0.453242 2 S s 33 0.429551 2 S s
Vector 98 Occ=0.000000D+00 E= 9.802265D+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 3.200201 3 Cl s 65 -2.676869 3 Cl s
67 -2.091685 3 Cl s 84 -1.927988 3 Cl s
68 1.848709 3 Cl s 14 1.382383 1 C s
10 -0.962988 1 C s 85 0.766820 3 Cl px
15 0.682334 1 C px 81 -0.539998 3 Cl px
Vector 99 Occ=0.000000D+00 E= 1.738263D+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 1.199721 2 S py 35 -1.057773 2 S py
41 -0.827030 2 S py 39 0.672180 2 S pz
36 -0.592649 2 S pz 44 0.517182 2 S py
42 -0.463368 2 S pz 47 -0.301485 2 S py
45 0.289767 2 S pz 48 -0.168916 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741978D+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 1.172789 2 S px 34 -1.031451 2 S px
40 -0.820586 2 S px 39 -0.632673 2 S pz
36 0.556398 2 S pz 43 0.548729 2 S px
42 0.442662 2 S pz 38 0.354475 2 S py
46 -0.315255 2 S px 35 -0.311740 2 S py
Vector 101 Occ=0.000000D+00 E= 1.765987D+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 1.192159 1 C s 14 -1.152643 1 C s
39 -1.045097 2 S pz 49 1.043949 2 S s
33 -1.006272 2 S s 36 0.902555 2 S pz
45 -0.853725 2 S pz 42 0.828327 2 S pz
37 -0.740435 2 S px 34 0.639521 2 S px
Vector 102 Occ=0.000000D+00 E= 2.361410D+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 -2.196555 1 C s 1 2.024060 1 C s
6 0.633520 1 C s 99 -0.633893 4 H s
49 -0.459784 2 S s 14 0.420062 1 C s
72 -0.270795 3 Cl px 69 -0.261675 3 Cl px
17 -0.221808 1 C pz 107 0.215658 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587066D+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 3.003907 3 Cl py 70 2.975750 3 Cl py
76 -2.114973 3 Cl py 74 1.683028 3 Cl pz
71 1.667252 3 Cl pz 77 -1.184977 3 Cl pz
79 1.107693 3 Cl py 80 0.620618 3 Cl pz
82 -0.525774 3 Cl py 83 -0.294581 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603098D+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 3.008534 3 Cl pz 71 2.984736 3 Cl pz
77 -2.145213 3 Cl pz 73 -1.685621 3 Cl py
70 -1.672287 3 Cl py 76 1.201919 3 Cl py
80 1.174069 3 Cl pz 79 -0.657807 3 Cl py
49 0.589673 2 S s 14 -0.549559 1 C s
Vector 105 Occ=0.000000D+00 E= 2.704734D+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 3.538356 3 Cl px 72 3.532320 3 Cl px
75 -2.742557 3 Cl px 78 1.991128 3 Cl px
10 1.668386 1 C s 68 -1.405790 3 Cl s
14 -1.239858 1 C s 84 0.776524 3 Cl s
11 0.749731 1 C px 49 0.576317 2 S s
Vector 106 Occ=0.000000D+00 E= 1.892546D+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 1.879803 2 S s 28 -1.538464 2 S s
30 -1.360698 2 S s 31 0.902881 2 S s
32 -0.395606 2 S s 49 0.160202 2 S s
17 0.146760 1 C pz 14 -0.145853 1 C s
10 0.120596 1 C s 33 0.117288 2 S s
Vector 107 Occ=0.000000D+00 E= 2.160024D+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 1.918717 3 Cl s 63 -1.542471 3 Cl s
65 -1.457209 3 Cl s 66 0.998318 3 Cl s
67 -0.474962 3 Cl s 84 -0.444199 3 Cl s
68 0.417953 3 Cl s 14 0.310762 1 C s
10 -0.210853 1 C s 85 0.175228 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 0.057831 0.028916 0.028916 -0.000000
1 0 1 0 -0.285283 -0.142642 -0.142642 -0.000000
1 0 0 1 0.509181 0.254590 0.254590 -0.000000
2 2 0 0 -24.118152 -107.735723 -107.735723 191.353295
2 1 1 0 0.412608 23.382004 23.382004 -46.351399
2 1 0 1 -0.736435 -41.732945 -41.732945 82.729455
2 0 2 0 -23.226296 -21.165827 -21.165827 19.105357
2 0 1 1 -0.508718 16.795524 16.795524 -34.099766
2 0 0 2 -22.603353 -41.732777 -41.732777 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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=pbe0 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 0.021023 -0.024182 0.043160
2 S -2.242969 0.828301 -1.478375 -0.009602 0.021028 -0.037531
3 Cl 2.479249 -0.509361 0.909124 -0.002057 0.007078 -0.012633
4 H -1.705361 -1.432416 2.556606 -0.009364 -0.003924 0.007004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.77 |
----------------------------------------
| WALL | 0.00 | 3.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -896.76108260 0.0D+00 0.04246 0.01379 0.00000 0.00000 9.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.66408 0.04246
2 Stretch 1 3 1.71374 -0.00190
3 Stretch 1 4 1.10085 0.01141
4 Bend 2 1 3 117.52261 -0.01485
5 Bend 2 1 4 124.78593 0.00484
6 Bend 3 1 4 117.69145 0.01000
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=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 9.5
Time prior to 1st pass: 9.5
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 -896.7633588375 -1.02D+03 2.26D-03 1.61D-02 10.1
d= 0,ls=0.0,diis 2 -896.7666261377 -3.27D-03 8.20D-04 2.39D-03 10.7
d= 0,ls=0.0,diis 3 -896.7662589340 3.67D-04 4.61D-04 5.17D-03 11.3
d= 0,ls=0.0,diis 4 -896.7669682649 -7.09D-04 1.65D-04 1.52D-04 11.9
d= 0,ls=0.0,diis 5 -896.7669877218 -1.95D-05 2.74D-05 6.00D-06 12.4
d= 0,ls=0.0,diis 6 -896.7669883788 -6.57D-07 1.09D-05 1.42D-06 13.0
d= 0,ls=0.0,diis 7 -896.7669885829 -2.04D-07 3.04D-06 3.78D-08 13.6
Total DFT energy = -896.766988582902
One electron energy = -1479.449658788440
Coulomb energy = 520.018034915720
Exchange-Corr. energy = -59.336924247714
Nuclear repulsion energy = 122.001559537532
Numeric. integr. density = 39.999999656024
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017642D+02
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903216D+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 0.654259 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.036059D+01
MO Center= -3.9D-01, -2.6D-01, 4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563406 1 C s 2 0.463667 1 C s
Vector 4 Occ=2.000000D+00 E=-9.573779D+00
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.608704 3 Cl s 65 0.500615 3 Cl s
64 -0.327805 3 Cl s 63 -0.121817 3 Cl s
67 0.058076 3 Cl s 84 0.029418 3 Cl s
68 -0.027312 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.016646D+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 0.591047 2 S s 30 0.520558 2 S s
29 -0.321045 2 S s 28 -0.119639 2 S s
32 0.052455 2 S s
Vector 6 Occ=2.000000D+00 E=-7.310137D+00
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229400 3 Cl px 72 0.330095 3 Cl px
75 0.054278 3 Cl px 71 0.052193 3 Cl pz
70 -0.029240 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.302123D+00
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.074305 3 Cl py 71 0.601912 3 Cl pz
73 0.288392 3 Cl py 74 0.161580 3 Cl pz
76 0.046495 3 Cl py 77 0.026050 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.300206D+00
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.073126 3 Cl pz 70 -0.601251 3 Cl py
74 0.288058 3 Cl pz 73 -0.161393 3 Cl py
69 -0.059856 3 Cl px 77 0.046245 3 Cl pz
76 -0.025910 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.952679D+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 0.515680 2 S pz 37 0.391125 2 S px
38 -0.288934 2 S py 36 0.274234 2 S pz
34 0.207991 2 S px 35 -0.153653 2 S py
42 0.042730 2 S pz 40 0.032388 2 S px
Vector 10 Occ=2.000000D+00 E=-5.952422D+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 0.618741 2 S py 39 0.346677 2 S pz
35 0.328834 2 S py 36 0.184244 2 S pz
41 0.049888 2 S py 42 0.027952 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.944162D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.591500 2 S px 39 -0.341427 2 S pz
34 0.314776 2 S px 38 0.191295 2 S py
36 -0.181700 2 S pz 35 0.101803 2 S py
40 0.046937 2 S px 42 -0.027094 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.360531D-01
MO Center= 5.9D-01, -2.5D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.477638 3 Cl s 68 0.449021 3 Cl s
66 -0.320271 3 Cl s 6 0.277895 1 C s
65 -0.169594 3 Cl s 32 0.148174 2 S s
84 -0.142874 3 Cl s 2 -0.104130 1 C s
78 -0.095651 3 Cl px 49 0.091791 2 S s
Vector 13 Occ=2.000000D+00 E=-8.062035D-01
MO Center= -4.1D-01, 2.1D-02, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.457146 2 S s 67 -0.323284 3 Cl s
68 -0.312288 3 Cl s 33 0.271007 2 S s
31 -0.258470 2 S s 6 0.236708 1 C s
66 0.210720 3 Cl s 30 -0.150658 2 S s
10 0.143919 1 C s 14 -0.115626 1 C s
Vector 14 Occ=2.000000D+00 E=-6.266210D-01
MO Center= -3.1D-01, -2.1D-01, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.374412 2 S s 6 -0.289999 1 C s
33 0.280582 2 S s 68 0.233825 3 Cl s
10 -0.211355 1 C s 67 0.204731 3 Cl s
31 -0.203584 2 S s 99 -0.194411 4 H s
78 0.158780 3 Cl px 9 -0.139092 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.052734D-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 0.337124 3 Cl px 7 -0.218012 1 C px
69 -0.209263 3 Cl px 68 0.177338 3 Cl s
99 0.170876 4 H s 75 0.149311 3 Cl px
67 0.137755 3 Cl s 3 -0.136729 1 C px
9 0.134175 1 C pz 43 -0.125228 2 S px
Vector 16 Occ=2.000000D+00 E=-4.465087D-01
MO Center= -6.5D-01, 2.2D-01, -4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.321118 2 S s 32 0.284263 2 S s
45 -0.269278 2 S pz 78 -0.194852 3 Cl px
43 -0.176322 2 S px 9 0.156521 1 C pz
31 -0.156414 2 S s 44 0.150871 2 S py
7 0.146979 1 C px 42 -0.144286 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.171785D-01
MO Center= 4.8D-01, -2.0D-01, 3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.378192 3 Cl py 70 -0.226883 3 Cl py
80 0.211893 3 Cl pz 8 0.195263 1 C py
82 0.193200 3 Cl py 76 0.164171 3 Cl py
44 0.161515 2 S py 12 0.144011 1 C py
71 -0.127118 3 Cl pz 4 0.116574 1 C py
Vector 18 Occ=2.000000D+00 E=-3.493083D-01
MO Center= 9.3D-01, -2.5D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.470457 3 Cl pz 83 0.294973 3 Cl pz
71 -0.282787 3 Cl pz 79 -0.263587 3 Cl py
77 0.210896 3 Cl pz 82 -0.165267 3 Cl py
70 0.158440 3 Cl py 45 0.119625 2 S pz
76 -0.118161 3 Cl py 9 -0.104534 1 C pz
Vector 19 Occ=2.000000D+00 E=-3.167841D-01
MO Center= -2.0D-01, 4.8D-02, -8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.358444 2 S py 79 -0.319215 3 Cl py
82 -0.217171 3 Cl py 45 0.200829 2 S pz
70 0.188997 3 Cl py 80 -0.178849 3 Cl pz
41 0.171064 2 S py 47 0.168007 2 S py
8 0.142411 1 C py 76 -0.141319 3 Cl py
Vector 20 Occ=2.000000D+00 E=-2.672880D-01
MO Center= -1.0D+00, 3.2D-01, -5.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.476340 2 S px 46 0.284442 2 S px
45 -0.268807 2 S pz 40 0.227558 2 S px
37 -0.159537 2 S px 48 -0.153959 2 S pz
44 0.150608 2 S py 78 0.149474 3 Cl px
42 -0.126272 2 S pz 49 0.115269 2 S s
Vector 21 Occ=0.000000D+00 E=-1.047875D-01
MO Center= -6.1D-01, 5.5D-02, -9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.372031 1 C py 44 -0.360244 2 S py
47 -0.316004 2 S py 8 0.293135 1 C py
16 0.217485 1 C py 13 0.208441 1 C pz
45 -0.201837 2 S pz 4 0.183626 1 C py
48 -0.177051 2 S pz 9 0.164238 1 C pz
Vector 22 Occ=0.000000D+00 E=-3.140492D-03
MO Center= -4.2D-01, -6.3D-01, 1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.627268 1 C s 101 -1.959348 4 H s
84 -1.140203 3 Cl s 49 -1.028970 2 S s
10 0.750430 1 C s 85 0.563703 3 Cl px
81 0.361714 3 Cl px 100 -0.320007 4 H s
6 0.303341 1 C s 52 -0.288263 2 S pz
Vector 23 Occ=0.000000D+00 E= 9.191428D-03
MO Center= 5.8D-01, -5.0D-01, 8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.150255 3 Cl s 14 -2.310484 1 C s
101 -2.140639 4 H s 15 -1.939207 1 C px
85 -1.384132 3 Cl px 17 0.846461 1 C pz
50 0.588731 2 S px 16 -0.474257 1 C py
49 0.446333 2 S s 68 0.281129 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.116843D-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 1.730000 3 Cl s 52 -1.247326 2 S pz
15 -1.156408 1 C px 50 -0.972999 2 S px
49 -0.957994 2 S s 85 -0.851121 3 Cl px
51 0.698851 2 S py 46 0.394703 2 S px
33 -0.374458 2 S s 101 0.292522 4 H s
Vector 25 Occ=0.000000D+00 E= 4.389695D-02
MO Center= 2.5D-01, 2.3D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.691238 2 S s 101 -2.949036 4 H s
17 2.549364 1 C pz 16 -1.428355 1 C py
50 1.328626 2 S px 84 -1.029187 3 Cl s
15 0.976875 1 C px 85 0.841208 3 Cl px
14 -0.682035 1 C s 100 -0.665517 4 H s
Vector 26 Occ=0.000000D+00 E= 5.728299D-02
MO Center= -5.9D-01, 1.2D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.024014 2 S py 47 -0.631052 2 S py
52 0.573731 2 S pz 48 -0.353565 2 S pz
86 0.333282 3 Cl py 16 0.237430 1 C py
82 -0.238568 3 Cl py 87 0.186732 3 Cl pz
17 0.133023 1 C pz 83 -0.133665 3 Cl pz
Vector 27 Occ=0.000000D+00 E= 7.059547D-02
MO Center= -1.1D+00, -4.8D-02, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.362021 2 S s 14 -4.169577 1 C s
52 2.341887 2 S pz 101 -2.319051 4 H s
17 2.021153 1 C pz 51 -1.312111 2 S py
16 -1.132410 1 C py 87 -0.790099 3 Cl pz
46 0.570017 2 S px 15 0.444259 1 C px
Vector 28 Occ=0.000000D+00 E= 9.246549D-02
MO Center= -2.9D-01, -1.3D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.860465 1 C s 84 -4.142147 3 Cl s
15 3.060706 1 C px 101 -1.749107 4 H s
50 -1.205783 2 S px 49 1.157228 2 S s
52 0.960653 2 S pz 87 0.794352 3 Cl pz
51 -0.538232 2 S py 85 0.526696 3 Cl px
Vector 29 Occ=0.000000D+00 E= 9.340170D-02
MO Center= 2.0D-01, -4.5D-03, 8.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.374127 2 S py 86 -1.146617 3 Cl py
52 0.769894 2 S pz 87 -0.642430 3 Cl pz
47 -0.482376 2 S py 82 0.453845 3 Cl py
16 -0.393463 1 C py 48 -0.270266 2 S pz
83 0.254281 3 Cl pz 17 -0.220447 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.016804D-01
MO Center= 9.3D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.301471 3 Cl s 50 -1.157030 2 S px
81 -1.097099 3 Cl px 15 -0.997065 1 C px
10 -0.940496 1 C s 85 0.936650 3 Cl px
49 -0.868164 2 S s 14 -0.760552 1 C s
46 0.756622 2 S px 100 0.685177 4 H s
Vector 31 Occ=0.000000D+00 E= 1.131478D-01
MO Center= -1.1D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.529873 1 C py 86 -1.584831 3 Cl py
17 1.417414 1 C pz 51 -1.379322 2 S py
87 -0.887947 3 Cl pz 52 -0.772814 2 S pz
12 -0.391457 1 C py 82 0.351653 3 Cl py
13 -0.219326 1 C pz 83 0.197025 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.212727D-01
MO Center= -2.4D-01, -1.9D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.380339 2 S s 17 3.938450 1 C pz
15 3.170461 1 C px 14 -3.082201 1 C s
101 -2.364527 4 H s 16 -2.206628 1 C py
87 -1.717241 3 Cl pz 84 -1.518046 3 Cl s
33 1.068399 2 S s 86 0.962135 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.272193D-01
MO Center= -2.4D-01, -1.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.394605 1 C s 49 -10.787427 2 S s
84 -4.368628 3 Cl s 101 4.027144 4 H s
17 -3.936831 1 C pz 50 -2.306520 2 S px
16 2.205726 1 C py 15 1.546484 1 C px
52 -1.202806 2 S pz 85 1.203666 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.384702D-01
MO Center= -1.1D+00, -7.2D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.017519 1 C s 101 -6.691636 4 H s
49 -3.155500 2 S s 15 -2.929882 1 C px
17 2.485285 1 C pz 16 -1.392451 1 C py
48 -0.971019 2 S pz 52 -0.857833 2 S pz
33 -0.740685 2 S s 100 -0.743719 4 H s
Vector 35 Occ=0.000000D+00 E= 1.537852D-01
MO Center= -8.7D-01, 3.5D-01, -6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.822707 1 C s 49 -14.912211 2 S s
84 -8.907622 3 Cl s 52 -4.383850 2 S pz
17 -3.854251 1 C pz 50 -3.299708 2 S px
85 3.062674 3 Cl px 51 2.456181 2 S py
16 2.159463 1 C py 101 1.785777 4 H s
Vector 36 Occ=0.000000D+00 E= 1.828943D-01
MO Center= -2.5D-02, -9.3D-02, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 19.929970 2 S s 84 -9.874895 3 Cl s
17 8.208090 1 C pz 15 6.145646 1 C px
14 -5.863872 1 C s 101 -5.289212 4 H s
52 4.751027 2 S pz 16 -4.598814 1 C py
85 3.293026 3 Cl px 50 2.696506 2 S px
Vector 37 Occ=0.000000D+00 E= 2.011541D-01
MO Center= -3.4D-01, -3.8D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.749277 3 Cl s 14 -9.248632 1 C s
15 -6.151420 1 C px 49 5.663330 2 S s
17 5.623425 1 C pz 101 -5.462344 4 H s
100 -3.853008 4 H s 85 -3.214352 3 Cl px
16 -3.150691 1 C py 50 1.395272 2 S px
Vector 38 Occ=0.000000D+00 E= 3.244573D-01
MO Center= -1.1D+00, 4.2D-01, -7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.159207 2 S py 51 -1.551824 2 S py
48 1.209768 2 S pz 52 -0.869459 2 S pz
44 -0.713902 2 S py 45 -0.399987 2 S pz
60 -0.183200 2 S d 0 93 -0.159822 3 Cl d -2
12 -0.147243 1 C py 59 -0.129520 2 S d -1
Vector 39 Occ=0.000000D+00 E= 3.305158D-01
MO Center= -8.7D-01, 5.2D-01, -9.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.792591 2 S s 17 3.987953 1 C pz
14 -3.678158 1 C s 48 2.382022 2 S pz
16 -2.234366 1 C py 101 -2.002932 4 H s
100 -1.471725 4 H s 47 -1.334606 2 S py
46 1.186419 2 S px 15 1.071220 1 C px
Vector 40 Occ=0.000000D+00 E= 3.407871D-01
MO Center= -1.2D+00, 3.7D-01, -6.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.524443 2 S px 49 2.136772 2 S s
15 1.860768 1 C px 50 -1.847970 2 S px
84 -1.754801 3 Cl s 52 1.138107 2 S pz
100 0.940492 4 H s 43 -0.805508 2 S px
81 0.723778 3 Cl px 101 -0.710226 4 H s
Vector 41 Occ=0.000000D+00 E= 3.624738D-01
MO Center= -5.5D-01, 8.7D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.725778 2 S py 58 -0.453814 2 S d -2
48 0.406648 2 S pz 51 -0.332088 2 S py
16 -0.277339 1 C py 44 -0.256226 2 S py
61 0.254264 2 S d 1 93 0.244956 3 Cl d -2
23 -0.232806 1 C d -2 60 0.217871 2 S d 0
Vector 42 Occ=0.000000D+00 E= 3.772023D-01
MO Center= 1.1D-01, 7.0D-03, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.683031 2 S py 51 -0.498716 2 S py
82 0.489634 3 Cl py 86 -0.463235 3 Cl py
48 0.382679 2 S pz 44 -0.365757 2 S py
16 0.339094 1 C py 95 -0.303625 3 Cl d 0
52 -0.279420 2 S pz 58 0.274909 2 S d -2
Vector 43 Occ=0.000000D+00 E= 3.860065D-01
MO Center= 2.2D-01, -1.3D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.249509 1 C px 101 2.006242 4 H s
100 1.822715 4 H s 14 -1.668537 1 C s
81 1.608200 3 Cl px 17 -1.567515 1 C pz
46 -1.395989 2 S px 85 -1.204355 3 Cl px
84 -1.080836 3 Cl s 16 0.878250 1 C py
Vector 44 Occ=0.000000D+00 E= 3.957196D-01
MO Center= -5.1D-01, 1.1D-01, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.413057 1 C s 101 -2.530210 4 H s
84 -2.332435 3 Cl s 17 2.056307 1 C pz
100 -1.961678 4 H s 11 -1.249980 1 C px
85 1.206744 3 Cl px 16 -1.152105 1 C py
48 -1.080390 2 S pz 81 -1.070947 3 Cl px
Vector 45 Occ=0.000000D+00 E= 4.178186D-01
MO Center= 2.8D-01, -2.5D-01, 4.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.521197 1 C pz 49 3.148838 2 S s
101 -3.061408 4 H s 100 -2.326054 4 H s
10 2.220524 1 C s 16 -1.972854 1 C py
84 1.687550 3 Cl s 87 -1.438554 3 Cl pz
48 -1.372607 2 S pz 15 -1.277440 1 C px
Vector 46 Occ=0.000000D+00 E= 4.353930D-01
MO Center= 6.6D-01, -1.4D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.194290 3 Cl py 86 -0.904204 3 Cl py
83 0.669141 3 Cl pz 87 -0.506611 3 Cl pz
79 -0.495539 3 Cl py 58 0.356451 2 S d -2
95 0.338701 3 Cl d 0 80 -0.277642 3 Cl pz
94 0.239461 3 Cl d -1 93 0.237680 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.395330D-01
MO Center= 1.1D+00, -1.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.524831 1 C s 49 -2.653158 2 S s
81 2.197294 3 Cl px 100 -1.746018 4 H s
84 -1.644445 3 Cl s 11 1.329168 1 C px
10 1.120414 1 C s 52 -1.069200 2 S pz
68 -0.976542 3 Cl s 13 0.853526 1 C pz
Vector 48 Occ=0.000000D+00 E= 4.617478D-01
MO Center= 3.1D-01, -1.5D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.688672 2 S s 100 -1.838426 4 H s
17 1.754791 1 C pz 101 -1.692340 4 H s
13 1.063909 1 C pz 14 -1.053592 1 C s
81 1.041841 3 Cl px 11 1.028479 1 C px
16 -0.983173 1 C py 46 0.980964 2 S px
Vector 49 Occ=0.000000D+00 E= 4.802538D-01
MO Center= 4.1D-01, -3.7D-02, 6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.121127 3 Cl py 86 -0.814769 3 Cl py
47 -0.694858 2 S py 83 0.628159 3 Cl pz
79 -0.491010 3 Cl py 87 -0.456503 3 Cl pz
48 -0.389312 2 S pz 95 -0.387469 3 Cl d 0
51 0.360437 2 S py 16 0.294043 1 C py
Vector 50 Occ=0.000000D+00 E= 4.834791D-01
MO Center= 3.1D-01, -2.5D-01, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -8.734715 2 S s 14 8.500735 1 C s
17 -4.426961 1 C pz 101 3.594850 4 H s
84 -3.178648 3 Cl s 16 2.480336 1 C py
52 -1.826281 2 S pz 83 1.573905 3 Cl pz
50 -1.562836 2 S px 51 1.023222 2 S py
Vector 51 Occ=0.000000D+00 E= 4.942645D-01
MO Center= 3.6D-01, -1.7D-01, 3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.135639 3 Cl py 83 0.636284 3 Cl pz
86 -0.587780 3 Cl py 79 -0.583695 3 Cl py
51 0.428987 2 S py 12 0.387535 1 C py
8 -0.381712 1 C py 87 -0.329322 3 Cl pz
93 -0.330957 3 Cl d -2 80 -0.327036 3 Cl pz
Vector 52 Occ=0.000000D+00 E= 5.268253D-01
MO Center= -3.6D-01, -4.2D-01, 7.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.472393 3 Cl s 100 -3.911339 4 H s
11 -2.934240 1 C px 15 -2.191044 1 C px
81 -1.610430 3 Cl px 33 -1.233159 2 S s
101 -1.065301 4 H s 13 1.014084 1 C pz
68 0.982982 3 Cl s 17 0.962444 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.691227D-01
MO Center= -5.4D-01, -3.8D-01, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.492302 1 C py 16 -1.252316 1 C py
13 0.836102 1 C pz 51 0.786292 2 S py
8 -0.710179 1 C py 17 -0.701646 1 C pz
86 0.686304 3 Cl py 82 -0.656523 3 Cl py
47 -0.583702 2 S py 52 0.440544 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.095068D-01
MO Center= -7.3D-01, -2.8D-01, 4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.003067 2 S s 14 -3.371786 1 C s
13 3.335728 1 C pz 100 -3.197957 4 H s
10 2.674588 1 C s 12 -1.868940 1 C py
49 1.655611 2 S s 99 -1.505752 4 H s
32 -1.178591 2 S s 101 1.170579 4 H s
Vector 55 Occ=0.000000D+00 E= 6.587814D-01
MO Center= -3.0D-01, -4.8D-02, 8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.543408 1 C s 49 -2.024416 2 S s
11 1.846864 1 C px 10 -1.311105 1 C s
17 -0.975043 1 C pz 83 -0.899646 3 Cl pz
52 -0.844895 2 S pz 48 0.789199 2 S pz
46 -0.778851 2 S px 87 0.723534 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 6.989740D-01
MO Center= -4.6D-01, 4.3D-02, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.090893 2 S s 14 -6.271605 1 C s
10 6.133932 1 C s 33 -4.313412 2 S s
84 -2.707871 3 Cl s 15 2.498392 1 C px
52 2.480535 2 S pz 11 -1.764188 1 C px
99 -1.609542 4 H s 48 -1.492415 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.580103D-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 6.197130 1 C s 84 -5.162281 3 Cl s
10 -2.242753 1 C s 15 1.951603 1 C px
13 -1.638783 1 C pz 99 1.568286 4 H s
85 1.346646 3 Cl px 68 0.977987 3 Cl s
12 0.918174 1 C py 6 0.893373 1 C s
Vector 58 Occ=0.000000D+00 E= 8.106643D-01
MO Center= -3.2D-01, -2.4D-01, 4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.600504 1 C py 13 0.896788 1 C pz
106 -0.713869 4 H py 82 -0.701454 3 Cl py
47 -0.690911 2 S py 16 -0.497658 1 C py
51 0.491394 2 S py 93 0.469905 3 Cl d -2
107 -0.399969 4 H pz 83 -0.393020 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 8.263013D-01
MO Center= -2.6D-01, -1.4D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.026034 2 S s 14 3.809580 1 C s
10 -3.086401 1 C s 13 2.862214 1 C pz
33 2.870296 2 S s 17 -2.264805 1 C pz
84 -1.998436 3 Cl s 101 1.793868 4 H s
99 -1.703367 4 H s 12 -1.603675 1 C py
Vector 60 Occ=0.000000D+00 E= 8.943363D-01
MO Center= -9.1D-01, 2.1D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.724901 2 S s 14 -3.637543 1 C s
17 2.395156 1 C pz 33 1.399960 2 S s
32 -1.360621 2 S s 16 -1.341956 1 C py
15 1.206752 1 C px 6 -1.074309 1 C s
101 -0.832842 4 H s 11 -0.814757 1 C px
Vector 61 Occ=0.000000D+00 E= 9.686026D-01
MO Center= 4.6D-02, -3.3D-01, 5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.231401 3 Cl s 10 -1.972756 1 C s
15 -1.709713 1 C px 11 -1.576114 1 C px
49 -1.527173 2 S s 99 1.408079 4 H s
85 -1.384108 3 Cl px 67 1.318366 3 Cl s
14 -0.936177 1 C s 13 -0.898563 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.013541D+00
MO Center= -3.0D-01, -2.3D-01, 4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.189713 1 C d -2 26 -0.666568 1 C d 1
93 0.572583 3 Cl d -2 60 0.476651 2 S d 0
82 -0.436389 3 Cl py 106 0.362498 4 H py
59 0.336990 2 S d -1 96 -0.320805 3 Cl d 1
44 0.290053 2 S py 47 0.282153 2 S py
Vector 63 Occ=0.000000D+00 E= 1.068922D+00
MO Center= -7.3D-01, -1.7D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -5.201186 2 S s 10 4.782816 1 C s
11 -2.801356 1 C px 13 -2.509606 1 C pz
48 -1.673244 2 S pz 12 1.406083 1 C py
99 -1.394438 4 H s 45 -1.354576 2 S pz
14 -1.336991 1 C s 100 1.062393 4 H s
Vector 64 Occ=0.000000D+00 E= 1.079608D+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 -1.229477 4 H py 25 1.131635 1 C d 0
24 0.800081 1 C d -1 107 -0.688862 4 H pz
27 0.653349 1 C d 2 58 0.392642 2 S d -2
44 0.300881 2 S py 60 0.265215 2 S d 0
61 -0.220004 2 S d 1 23 -0.204883 1 C d -2
Vector 65 Occ=0.000000D+00 E= 1.210582D+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 5.925866 3 Cl s 84 -3.828096 3 Cl s
11 -3.477545 1 C px 10 -2.957478 1 C s
14 2.648023 1 C s 67 -2.512227 3 Cl s
81 -2.508066 3 Cl px 49 2.272287 2 S s
85 1.920393 3 Cl px 15 1.650251 1 C px
Vector 66 Occ=0.000000D+00 E= 1.291566D+00
MO Center= -5.6D-01, -2.8D-01, 5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.518643 1 C s 68 -2.821075 3 Cl s
49 2.566598 2 S s 100 -2.231539 4 H s
17 2.020989 1 C pz 14 -1.909180 1 C s
33 -1.734159 2 S s 84 1.724987 3 Cl s
27 1.692339 1 C d 2 101 -1.666775 4 H s
Vector 67 Occ=0.000000D+00 E= 1.361008D+00
MO Center= -2.8D-01, -3.6D-01, 6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.323989 2 S s 14 -3.982405 1 C s
10 3.849259 1 C s 33 -3.394543 2 S s
13 -2.328678 1 C pz 45 -2.071520 2 S pz
26 -1.829502 1 C d 1 17 1.659828 1 C pz
43 -1.609127 2 S px 12 1.304711 1 C py
Vector 68 Occ=0.000000D+00 E= 1.448697D+00
MO Center= -8.1D-01, -5.7D-01, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.201430 1 C s 99 -4.680887 4 H s
100 -3.071417 4 H s 14 -2.381870 1 C s
107 2.230312 4 H pz 13 1.975519 1 C pz
105 -1.714534 4 H px 84 1.543616 3 Cl s
6 1.416533 1 C s 11 -1.393086 1 C px
Vector 69 Occ=0.000000D+00 E= 1.692265D+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 1.809896 2 S py 41 -1.577246 2 S py
47 -1.181073 2 S py 45 1.014047 2 S pz
42 -0.883699 2 S pz 48 -0.661732 2 S pz
51 0.620161 2 S py 38 0.363090 2 S py
52 0.347465 2 S pz 39 0.203432 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.746921D+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 2.052942 2 S px 40 -1.539291 2 S px
49 -1.459791 2 S s 46 -1.191009 2 S px
101 0.854282 4 H s 45 -0.842666 2 S pz
42 0.825003 2 S pz 14 0.761824 1 C s
17 -0.721375 1 C pz 10 -0.706776 1 C s
Vector 71 Occ=0.000000D+00 E= 1.933189D+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
----- ------------ --------------- ----- ------------ ---------------
10 3.293262 1 C s 33 -3.230007 2 S s
49 3.228407 2 S s 14 -3.104777 1 C s
45 -2.632981 2 S pz 43 -1.803384 2 S px
13 -1.704927 1 C pz 44 1.475205 2 S py
42 1.358008 2 S pz 11 -1.209256 1 C px
Vector 72 Occ=0.000000D+00 E= 2.155829D+00
MO Center= -1.0D+00, 3.7D-01, -6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.813608 2 S d -2 58 -0.525631 2 S d -2
56 -0.455850 2 S d 1 79 0.454918 3 Cl py
76 -0.449119 3 Cl py 55 -0.383630 2 S d 0
61 0.294501 2 S d 1 82 -0.294741 3 Cl py
54 -0.271220 2 S d -1 80 0.254881 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.166935D+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 1.503521 1 C s 84 -1.104520 3 Cl s
57 -0.825426 2 S d 2 54 0.555289 2 S d -1
62 0.536143 2 S d 2 59 -0.381506 2 S d -1
56 -0.368260 2 S d 1 15 0.352457 1 C px
85 0.346954 3 Cl px 10 -0.317839 1 C s
Vector 74 Occ=0.000000D+00 E= 2.253851D+00
MO Center= -1.1D+00, 3.9D-01, -7.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.730668 2 S d 0 60 -0.654580 2 S d 0
54 0.516576 2 S d -1 59 -0.462781 2 S d -1
57 0.421853 2 S d 2 53 0.414047 2 S d -2
58 -0.381733 2 S d -2 79 0.381892 3 Cl py
62 -0.377923 2 S d 2 12 0.359049 1 C py
Vector 75 Occ=0.000000D+00 E= 2.261075D+00
MO Center= -1.1D-01, 8.8D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.293581 2 S s 80 1.031382 3 Cl pz
77 -0.970311 3 Cl pz 13 0.925715 1 C pz
10 -0.842238 1 C s 84 0.821548 3 Cl s
61 -0.764891 2 S d 1 100 -0.723763 4 H s
83 -0.711611 3 Cl pz 56 0.672198 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.266014D+00
MO Center= 1.1D+00, -2.2D-01, 4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.758749 3 Cl py 76 1.620144 3 Cl py
82 1.000150 3 Cl py 80 -0.985397 3 Cl pz
77 0.907740 3 Cl pz 70 -0.635112 3 Cl py
83 0.560368 3 Cl pz 86 -0.486308 3 Cl py
71 -0.355842 3 Cl pz 53 0.318009 2 S d -2
Vector 77 Occ=0.000000D+00 E= 2.300988D+00
MO Center= -1.2D-01, 4.5D-02, -8.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.291733 2 S s 10 1.177095 1 C s
80 -1.009270 3 Cl pz 77 0.904787 3 Cl pz
100 -0.818044 4 H s 78 0.808815 3 Cl px
45 -0.795907 2 S pz 84 0.799871 3 Cl s
11 -0.733566 1 C px 99 0.736941 4 H s
Vector 78 Occ=0.000000D+00 E= 2.368534D+00
MO Center= 6.7D-01, -7.9D-02, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.130061 1 C s 49 -2.749983 2 S s
10 -2.048518 1 C s 33 1.684104 2 S s
11 1.042581 1 C px 17 -0.985982 1 C pz
84 -0.948453 3 Cl s 45 0.940950 2 S pz
80 -0.857260 3 Cl pz 77 0.739974 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.370258D+00
MO Center= 1.3D+00, -3.0D-01, 5.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.810773 3 Cl d 0 89 0.573201 3 Cl d -1
95 -0.533335 3 Cl d 0 92 0.468101 3 Cl d 2
94 -0.377057 3 Cl d -1 97 -0.307922 3 Cl d 2
44 0.165479 2 S py 25 0.138045 1 C d 0
106 -0.102113 4 H py 24 0.097595 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.400433D+00
MO Center= 7.4D-01, -1.5D-01, 2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.413865 2 S s 78 1.158986 3 Cl px
14 -0.922202 1 C s 75 -0.917125 3 Cl px
11 0.840949 1 C px 10 -0.722567 1 C s
45 0.699831 2 S pz 84 0.688994 3 Cl s
68 -0.623943 3 Cl s 89 -0.571424 3 Cl d -1
Vector 81 Occ=0.000000D+00 E= 2.456366D+00
MO Center= 8.3D-01, -1.5D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.881993 3 Cl s 14 -1.536947 1 C s
10 1.371229 1 C s 33 -1.378054 2 S s
78 1.165817 3 Cl px 15 -0.950644 1 C px
75 -0.885575 3 Cl px 81 -0.705036 3 Cl px
43 -0.686997 2 S px 45 -0.648902 2 S pz
Vector 82 Occ=0.000000D+00 E= 2.490372D+00
MO Center= 1.2D+00, -2.9D-01, 5.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.963877 3 Cl d -2 93 -0.834547 3 Cl d -2
91 -0.540040 3 Cl d 1 96 0.467580 3 Cl d 1
12 -0.462281 1 C py 23 -0.283590 1 C d -2
13 -0.259007 1 C pz 82 0.241868 3 Cl py
26 0.158890 1 C d 1 16 0.135239 1 C py
Vector 83 Occ=0.000000D+00 E= 2.579316D+00
MO Center= 5.5D-01, -2.7D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -2.966420 2 S s 10 2.828000 1 C s
14 -2.201758 1 C s 99 -1.706079 4 H s
11 -1.419705 1 C px 45 -1.373851 2 S pz
13 -1.241690 1 C pz 43 -0.923016 2 S px
44 0.769740 2 S py 100 0.771426 4 H s
Vector 84 Occ=0.000000D+00 E= 2.698021D+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 1.421532 1 C py 4 -1.142309 1 C py
9 0.796455 1 C pz 12 -0.795132 1 C py
5 -0.640013 1 C pz 16 0.497913 1 C py
13 -0.445496 1 C pz 51 -0.323423 2 S py
17 0.278972 1 C pz 47 0.267892 2 S py
Vector 85 Occ=0.000000D+00 E= 2.739803D+00
MO Center= 1.1D-01, -3.4D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.936839 4 H s 13 -1.858358 1 C pz
68 -1.746719 3 Cl s 11 1.558744 1 C px
33 -1.454764 2 S s 78 1.169057 3 Cl px
14 1.089444 1 C s 12 1.041200 1 C py
98 -1.016946 4 H s 101 -0.959328 4 H s
Vector 86 Occ=0.000000D+00 E= 2.804256D+00
MO Center= 6.9D-02, -4.2D-01, 7.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.081487 1 C s 14 -4.240043 1 C s
99 -3.683738 4 H s 68 -2.570391 3 Cl s
49 2.019932 2 S s 78 1.896294 3 Cl px
33 -1.137430 2 S s 107 1.100008 4 H pz
75 -1.074412 3 Cl px 98 1.051774 4 H s
Vector 87 Occ=0.000000D+00 E= 3.185184D+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 0.675110 1 C d 0 25 -0.496830 1 C d 0
19 0.477296 1 C d -1 18 -0.438167 1 C d -2
103 0.393523 4 H py 22 0.389776 1 C d 2
24 -0.351251 1 C d -1 12 0.314945 1 C py
27 -0.286843 1 C d 2 23 0.279106 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.212838D+00
MO Center= -4.4D-01, -3.6D-01, 6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.728307 4 H s 10 -1.772653 1 C s
7 1.194266 1 C px 33 1.091517 2 S s
24 0.932201 1 C d -1 100 -0.882611 4 H s
101 -0.847979 4 H s 17 0.823965 1 C pz
84 0.769138 3 Cl s 25 -0.718254 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.292231D+00
MO Center= -2.9D-01, -2.6D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.732139 3 Cl s 78 -2.137318 3 Cl px
7 -1.971666 1 C px 10 -1.773337 1 C s
11 -1.179229 1 C px 3 1.151857 1 C px
27 -1.121779 1 C d 2 14 1.039227 1 C s
75 0.883735 3 Cl px 97 0.772637 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.303335D+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 0.892715 1 C d -2 23 -0.644021 1 C d -2
21 -0.500169 1 C d 1 20 0.410183 1 C d 0
26 0.360831 1 C d 1 25 -0.330155 1 C d 0
19 0.289996 1 C d -1 22 0.236817 1 C d 2
24 -0.233416 1 C d -1 82 0.197088 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.413858D+00
MO Center= -4.5D-01, -2.8D-01, 4.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.303417 4 H s 9 -2.083352 1 C pz
10 -1.694547 1 C s 107 -1.209904 4 H pz
8 1.167260 1 C py 100 1.030667 4 H s
5 0.956566 1 C pz 7 0.948373 1 C px
49 -0.943156 2 S s 11 0.754197 1 C px
Vector 92 Occ=0.000000D+00 E= 3.457683D+00
MO Center= -3.5D-01, -2.7D-01, 4.8D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.589081 1 C d 1 9 1.574578 1 C pz
99 -1.560750 4 H s 33 1.349344 2 S s
45 0.960253 2 S pz 23 0.890328 1 C d -2
8 -0.882204 1 C py 14 -0.881404 1 C s
5 -0.735176 1 C pz 13 0.685014 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.532758D+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 1.588096 1 C s 14 -1.405022 1 C s
33 -1.250038 2 S s 49 1.185102 2 S s
25 0.832819 1 C d 0 13 -0.754774 1 C pz
22 0.730341 1 C d 2 24 -0.659487 1 C d -1
11 -0.647280 1 C px 20 -0.646361 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.923035D+00
MO Center= -8.0D-01, -6.6D-01, 1.2D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.028186 4 H py 106 -0.845663 4 H py
104 0.576071 4 H pz 107 -0.473807 4 H pz
12 0.384091 1 C py 20 -0.326835 1 C d 0
25 0.298150 1 C d 0 19 -0.231069 1 C d -1
13 0.215198 1 C pz 24 0.210790 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.008329D+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 -1.111846 4 H px 102 1.089713 4 H px
11 1.016077 1 C px 33 0.906146 2 S s
49 0.813345 2 S s 84 -0.710321 3 Cl s
13 0.613302 1 C pz 104 0.465232 4 H pz
107 -0.434547 4 H pz 15 0.410060 1 C px
Vector 96 Occ=0.000000D+00 E= 4.740653D+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 1.763133 1 C s 100 -1.379586 4 H s
104 -1.014893 4 H pz 9 -0.628208 1 C pz
84 0.598453 3 Cl s 103 0.568623 4 H py
102 0.553376 4 H px 107 0.533570 4 H pz
19 0.499773 1 C d -1 21 -0.482406 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.949760D+00
MO Center= -1.2D+00, 3.9D-01, -7.0D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.018650 2 S s 30 -2.553166 2 S s
32 -1.897205 2 S s 49 1.433787 2 S s
14 -1.256507 1 C s 10 0.999911 1 C s
17 0.901579 1 C pz 45 -0.620884 2 S pz
16 -0.505136 1 C py 29 0.453320 2 S s
Vector 98 Occ=0.000000D+00 E= 9.808209D+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 3.202684 3 Cl s 65 -2.678090 3 Cl s
67 -2.095582 3 Cl s 84 -2.017675 3 Cl s
68 1.851670 3 Cl s 14 1.362975 1 C s
10 -0.914825 1 C s 85 0.785099 3 Cl px
15 0.767873 1 C px 81 -0.538247 3 Cl px
Vector 99 Occ=0.000000D+00 E= 1.738200D+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 1.199765 2 S py 35 -1.057799 2 S py
41 -0.827505 2 S py 39 0.672204 2 S pz
36 -0.592664 2 S pz 44 0.520290 2 S py
42 -0.463634 2 S pz 47 -0.299416 2 S py
45 0.291508 2 S pz 48 -0.167757 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741988D+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 1.137955 2 S px 34 -1.000745 2 S px
40 -0.796866 2 S px 39 -0.679543 2 S pz
36 0.597585 2 S pz 43 0.536513 2 S px
42 0.475969 2 S pz 38 0.380735 2 S py
35 -0.334815 2 S py 45 -0.310234 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767014D+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 1.199207 1 C s 14 -1.182433 1 C s
49 1.092640 2 S s 33 -1.074698 2 S s
39 -1.014799 2 S pz 36 0.875787 2 S pz
45 -0.840031 2 S pz 42 0.806444 2 S pz
37 -0.795754 2 S px 34 0.686866 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365333D+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 -2.200076 1 C s 1 2.024578 1 C s
99 -0.683177 4 H s 6 0.659603 1 C s
49 -0.496629 2 S s 14 0.418953 1 C s
72 -0.275398 3 Cl px 69 -0.266376 3 Cl px
17 -0.239202 1 C pz 107 0.229186 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587184D+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 3.003873 3 Cl py 70 2.975704 3 Cl py
76 -2.114912 3 Cl py 74 1.683008 3 Cl pz
71 1.667226 3 Cl pz 77 -1.184942 3 Cl pz
79 1.107630 3 Cl py 80 0.620582 3 Cl pz
82 -0.525596 3 Cl py 83 -0.294481 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.602985D+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 3.001859 3 Cl pz 71 2.978019 3 Cl pz
77 -2.139765 3 Cl pz 73 -1.681880 3 Cl py
70 -1.668523 3 Cl py 76 1.198867 3 Cl py
80 1.169197 3 Cl pz 49 0.724517 2 S s
79 -0.655077 3 Cl py 14 -0.597575 1 C s
Vector 105 Occ=0.000000D+00 E= 2.704273D+01
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.529835 3 Cl px 72 3.523964 3 Cl px
75 -2.735782 3 Cl px 78 1.988936 3 Cl px
10 1.654437 1 C s 68 -1.408475 3 Cl s
14 -1.274121 1 C s 84 0.812046 3 Cl s
11 0.751257 1 C px 49 0.537416 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893046D+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 1.880439 2 S s 28 -1.538606 2 S s
30 -1.364033 2 S s 31 0.909479 2 S s
32 -0.409029 2 S s 49 0.297706 2 S s
14 -0.266804 1 C s 17 0.192336 1 C pz
10 0.186238 1 C s 45 -0.112716 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.160102D+02
MO Center= 1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.918788 3 Cl s 63 -1.542489 3 Cl s
65 -1.457561 3 Cl s 66 0.998984 3 Cl s
67 -0.476023 3 Cl s 84 -0.465537 3 Cl s
68 0.418788 3 Cl s 14 0.305921 1 C s
10 -0.200782 1 C s 15 0.180722 1 C px
center of mass
--------------
x = 0.02469328 y = -0.02059364 z = 0.03675600
moments of inertia (a.u.)
------------------
150.783828738241 101.830831647496 -181.750873478994
101.830831647496 515.275090899059 64.297223273491
-181.750873478994 64.297223273491 436.539893394308
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 0.008492 0.537896 0.537896 -1.067300
1 0 1 0 -0.253752 0.485168 0.485168 -1.224087
1 0 0 1 0.452902 -0.865936 -0.865936 2.184774
2 2 0 0 -23.882621 -111.284230 -111.284230 198.685840
2 1 1 0 0.243354 24.697272 24.697272 -49.151191
2 1 0 1 -0.434345 -44.080474 -44.080474 87.726604
2 0 2 0 -23.181911 -21.006906 -21.006906 18.831902
2 0 1 1 -0.359374 16.626166 16.626166 -33.611706
2 0 0 2 -22.741844 -41.366480 -41.366480 59.991115
Line search:
step= 1.00 grad=-9.3D-03 hess= 3.4D-03 energy= -896.766989 mode=downhill
new step= 1.36 predicted energy= -896.767435
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 -0.39257551 -0.24774858 0.44218524
2 S 16.0000 -1.25006135 0.41260628 -0.73643161
3 Cl 17.0000 1.31987101 -0.31022390 0.55369770
4 H 1.0000 -0.85631615 -0.72267180 1.28983967
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 122.1218592015
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4644311162 -1.6653571521 2.9723618701
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 13.8
Time prior to 1st pass: 13.8
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 -896.7668899049 -1.02D+03 9.08D-04 2.30D-03 14.3
d= 0,ls=0.0,diis 2 -896.7673189741 -4.29D-04 3.05D-04 3.44D-04 14.9
d= 0,ls=0.0,diis 3 -896.7672679576 5.10D-05 1.72D-04 7.31D-04 15.4
d= 0,ls=0.0,diis 4 -896.7673674271 -9.95D-05 5.83D-05 1.91D-05 16.0
d= 0,ls=0.0,diis 5 -896.7673698745 -2.45D-06 1.00D-05 8.20D-07 16.6
d= 0,ls=0.0,diis 6 -896.7673699655 -9.11D-08 4.05D-06 1.85D-07 17.1
Total DFT energy = -896.767369965502
One electron energy = -1479.679320168169
Coulomb energy = 520.138850383183
Exchange-Corr. energy = -59.348759382014
Nuclear repulsion energy = 122.121859201499
Numeric. integr. density = 40.000000557388
Total iterative time = 3.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017635D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903207D+01
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035772D+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 0.563387 1 C s 2 0.463646 1 C s
Vector 4 Occ=2.000000D+00 E=-9.573031D+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 0.608699 3 Cl s 65 0.500616 3 Cl s
64 -0.327805 3 Cl s 63 -0.121817 3 Cl s
67 0.058082 3 Cl s 84 0.030016 3 Cl s
68 -0.027290 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.017116D+00
MO Center= -1.2D+00, 4.1D-01, -7.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.590959 2 S s 30 0.520555 2 S s
29 -0.321039 2 S s 28 -0.119635 2 S s
32 0.052791 2 S s
Vector 6 Occ=2.000000D+00 E=-7.309362D+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 1.226805 3 Cl px 72 0.329399 3 Cl px
71 0.087051 3 Cl pz 75 0.054160 3 Cl px
70 -0.048771 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.301384D+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 1.074304 3 Cl py 71 0.601911 3 Cl pz
73 0.288392 3 Cl py 74 0.161580 3 Cl pz
76 0.046497 3 Cl py 77 0.026051 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.299471D+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 1.070858 3 Cl pz 70 -0.599980 3 Cl py
74 0.287449 3 Cl pz 73 -0.161052 3 Cl py
69 -0.099834 3 Cl px 77 0.046150 3 Cl pz
72 -0.026798 3 Cl px 76 -0.025857 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.953061D+00
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.504746 2 S pz 37 0.409386 2 S px
38 -0.282811 2 S py 36 0.268423 2 S pz
34 0.217699 2 S px 35 -0.150398 2 S py
42 0.041898 2 S pz 40 0.033930 2 S px
Vector 10 Occ=2.000000D+00 E=-5.952859D+00
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.618735 2 S py 39 0.346675 2 S pz
35 0.328819 2 S py 36 0.184236 2 S pz
41 0.049929 2 S py 42 0.027975 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.944645D+00
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.578987 2 S px 39 -0.357369 2 S pz
34 0.308101 2 S px 38 0.200227 2 S py
36 -0.190179 2 S pz 35 0.106554 2 S py
40 0.045972 2 S px 42 -0.028404 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.359446D-01
MO Center= 5.7D-01, -2.5D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.473165 3 Cl s 68 0.444730 3 Cl s
66 -0.317374 3 Cl s 6 0.281045 1 C s
65 -0.168098 3 Cl s 32 0.153822 2 S s
84 -0.144820 3 Cl s 2 -0.105701 1 C s
49 0.101801 2 S s 78 -0.094565 3 Cl px
Vector 13 Occ=2.000000D+00 E=-8.112526D-01
MO Center= -4.0D-01, 1.5D-02, -2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.455437 2 S s 67 -0.327525 3 Cl s
68 -0.316529 3 Cl s 33 0.267413 2 S s
31 -0.257533 2 S s 6 0.233096 1 C s
66 0.213696 3 Cl s 30 -0.150235 2 S s
10 0.140981 1 C s 14 -0.124236 1 C s
Vector 14 Occ=2.000000D+00 E=-6.260229D-01
MO Center= -2.9D-01, -2.2D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.371297 2 S s 6 -0.286486 1 C s
33 0.279030 2 S s 68 0.239999 3 Cl s
10 -0.213036 1 C s 67 0.208548 3 Cl s
31 -0.201789 2 S s 99 -0.193311 4 H s
78 0.161878 3 Cl px 9 -0.140480 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.046272D-01
MO Center= 2.8D-01, -3.0D-01, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.331936 3 Cl px 7 -0.218398 1 C px
69 -0.204983 3 Cl px 68 0.172531 3 Cl s
99 0.167949 4 H s 75 0.145935 3 Cl px
3 -0.136583 1 C px 67 0.136493 3 Cl s
9 0.135093 1 C pz 43 -0.129094 2 S px
Vector 16 Occ=2.000000D+00 E=-4.481786D-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 0.326275 2 S s 32 0.286374 2 S s
45 -0.267805 2 S pz 78 -0.197984 3 Cl px
43 -0.184512 2 S px 31 -0.158210 2 S s
9 0.156134 1 C pz 44 0.150046 2 S py
7 0.146413 1 C px 42 -0.144585 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.175271D-01
MO Center= 4.5D-01, -2.0D-01, 3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.373241 3 Cl py 70 -0.223864 3 Cl py
80 0.209119 3 Cl pz 8 0.197599 1 C py
82 0.190392 3 Cl py 44 0.167698 2 S py
76 0.161894 3 Cl py 12 0.144780 1 C py
71 -0.125426 3 Cl pz 4 0.117974 1 C py
Vector 18 Occ=2.000000D+00 E=-3.487026D-01
MO Center= 9.5D-01, -2.6D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.472528 3 Cl pz 83 0.296491 3 Cl pz
71 -0.283936 3 Cl pz 79 -0.264748 3 Cl py
77 0.211701 3 Cl pz 82 -0.166118 3 Cl py
70 0.159083 3 Cl py 76 -0.118612 3 Cl py
49 -0.109247 2 S s 45 0.104927 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.190690D-01
MO Center= -1.7D-01, 3.5D-02, -6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.354681 2 S py 79 -0.324768 3 Cl py
82 -0.219717 3 Cl py 45 0.198721 2 S pz
70 0.192499 3 Cl py 80 -0.181960 3 Cl pz
41 0.169844 2 S py 47 0.165131 2 S py
76 -0.143834 3 Cl py 8 0.140006 1 C py
Vector 20 Occ=2.000000D+00 E=-2.682559D-01
MO Center= -1.0D+00, 3.1D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.464136 2 S px 45 -0.281554 2 S pz
46 0.277297 2 S px 40 0.221273 2 S px
48 -0.161441 2 S pz 44 0.157749 2 S py
37 -0.155248 2 S px 78 0.153677 3 Cl px
42 -0.133576 2 S pz 49 0.121655 2 S s
Vector 21 Occ=0.000000D+00 E=-1.027363D-01
MO Center= -6.2D-01, 5.9D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373455 1 C py 44 -0.361826 2 S py
47 -0.320919 2 S py 8 0.292783 1 C py
16 0.224331 1 C py 13 0.209239 1 C pz
45 -0.202724 2 S pz 4 0.183161 1 C py
48 -0.179805 2 S pz 9 0.164041 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.945742D-03
MO Center= -4.2D-01, -6.3D-01, 1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.720022 1 C s 101 -1.973169 4 H s
84 -1.149449 3 Cl s 49 -1.121953 2 S s
10 0.741851 1 C s 85 0.563569 3 Cl px
81 0.362730 3 Cl px 6 0.298793 1 C s
52 -0.295356 2 S pz 100 -0.295839 4 H s
Vector 23 Occ=0.000000D+00 E= 8.470702D-03
MO Center= 5.2D-01, -4.8D-01, 8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.139686 3 Cl s 14 -2.325411 1 C s
101 -2.098643 4 H s 15 -1.930229 1 C px
85 -1.362860 3 Cl px 17 0.821197 1 C pz
50 0.617220 2 S px 16 -0.460103 1 C py
49 0.442255 2 S s 68 0.279461 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.146990D-02
MO Center= -1.7D+00, 8.0D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.696792 3 Cl s 52 -1.159462 2 S pz
15 -1.082312 1 C px 50 -0.897596 2 S px
85 -0.840519 3 Cl px 51 0.649623 2 S py
49 -0.435454 2 S s 14 -0.422312 1 C s
46 0.417904 2 S px 33 -0.358308 2 S s
Vector 25 Occ=0.000000D+00 E= 4.363238D-02
MO Center= 2.6D-01, 2.0D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.098903 2 S s 101 -3.011456 4 H s
17 2.671544 1 C pz 16 -1.496810 1 C py
50 1.431749 2 S px 84 -1.300428 3 Cl s
15 1.208360 1 C px 85 0.942208 3 Cl px
14 -0.828424 1 C s 52 0.757269 2 S pz
Vector 26 Occ=0.000000D+00 E= 5.715320D-02
MO Center= -6.1D-01, 1.3D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.041600 2 S py 47 -0.633824 2 S py
52 0.583584 2 S pz 48 -0.355119 2 S pz
86 0.337553 3 Cl py 82 -0.239601 3 Cl py
16 0.216249 1 C py 87 0.189125 3 Cl pz
83 -0.134243 3 Cl pz 17 0.121155 1 C pz
Vector 27 Occ=0.000000D+00 E= 7.044569D-02
MO Center= -1.1D+00, -4.8D-02, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.918209 2 S s 14 -4.529269 1 C s
52 2.467203 2 S pz 101 -2.469119 4 H s
17 2.168705 1 C pz 51 -1.382323 2 S py
16 -1.215081 1 C py 87 -0.794616 3 Cl pz
15 0.586884 1 C px 50 0.571859 2 S px
Vector 28 Occ=0.000000D+00 E= 9.335097D-02
MO Center= -3.4D-01, -1.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.129215 1 C s 84 -4.335514 3 Cl s
15 3.186849 1 C px 101 -1.985037 4 H s
49 1.338280 2 S s 50 -1.215808 2 S px
52 1.006050 2 S pz 87 0.819269 3 Cl pz
85 0.595038 3 Cl px 51 -0.563282 2 S py
Vector 29 Occ=0.000000D+00 E= 9.336108D-02
MO Center= 2.4D-01, -2.4D-02, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.354739 2 S py 86 -1.156837 3 Cl py
52 0.758746 2 S pz 87 -0.648388 3 Cl pz
47 -0.477226 2 S py 82 0.457884 3 Cl py
16 -0.378844 1 C py 48 -0.267317 2 S pz
83 0.256625 3 Cl pz 17 -0.212282 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.021523D-01
MO Center= 8.4D-01, -1.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.950844 3 Cl s 50 -1.322770 2 S px
49 -1.157740 2 S s 81 -1.086415 3 Cl px
85 1.011094 3 Cl px 10 -0.956736 1 C s
46 0.780863 2 S px 15 -0.774709 1 C px
100 0.689159 4 H s 17 -0.578075 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.143983D-01
MO Center= -1.4D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.590523 1 C py 86 -1.596337 3 Cl py
17 1.451399 1 C pz 51 -1.427215 2 S py
87 -0.894395 3 Cl pz 52 -0.799646 2 S pz
12 -0.395786 1 C py 82 0.346703 3 Cl py
13 -0.221751 1 C pz 83 0.194252 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.220543D-01
MO Center= 3.9D-01, -1.3D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.523808 1 C px 84 -3.047435 3 Cl s
49 2.627274 2 S s 17 2.562246 1 C pz
87 -1.837518 3 Cl pz 16 -1.435570 1 C py
50 -1.237299 2 S px 101 -1.096348 4 H s
14 1.048308 1 C s 86 1.029526 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.304029D-01
MO Center= -7.9D-01, -3.6D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -12.550019 2 S s 14 11.498934 1 C s
17 -5.257095 1 C pz 101 5.137953 4 H s
84 -3.678130 3 Cl s 16 2.945442 1 C py
50 -2.032128 2 S px 52 -1.455968 2 S pz
10 1.194022 1 C s 48 -1.174425 2 S pz
Vector 34 Occ=0.000000D+00 E= 1.393625D-01
MO Center= -1.0D+00, -6.0D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.454075 1 C s 101 -6.123610 4 H s
49 -5.571667 2 S s 15 -3.273309 1 C px
17 1.710942 1 C pz 52 -1.378458 2 S pz
48 -1.038305 2 S pz 100 -0.976528 4 H s
16 -0.958603 1 C py 85 0.857289 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.545670D-01
MO Center= -9.0D-01, 3.2D-01, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.495331 1 C s 49 -13.191732 2 S s
84 -9.209242 3 Cl s 52 -3.977985 2 S pz
50 -3.207793 2 S px 85 3.057215 3 Cl px
17 -3.040844 1 C pz 51 2.228783 2 S py
16 1.703728 1 C py 101 1.604110 4 H s
Vector 36 Occ=0.000000D+00 E= 1.821755D-01
MO Center= -1.7D-01, -4.6D-02, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.095112 2 S s 84 -9.070457 3 Cl s
17 8.951260 1 C pz 14 -8.376289 1 C s
15 6.213256 1 C px 101 -5.757465 4 H s
52 5.120110 2 S pz 16 -5.015197 1 C py
50 3.206555 2 S px 85 2.993456 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.044237D-01
MO Center= -2.3D-01, -3.8D-01, 6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 12.811914 3 Cl s 14 -10.789561 1 C s
15 -6.458860 1 C px 49 5.885978 2 S s
17 5.412588 1 C pz 101 -5.202821 4 H s
100 -3.747187 4 H s 85 -3.585619 3 Cl px
16 -3.032565 1 C py 50 1.541338 2 S px
Vector 38 Occ=0.000000D+00 E= 3.231387D-01
MO Center= -1.1D+00, 4.0D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.156379 2 S py 51 -1.542487 2 S py
48 1.208182 2 S pz 52 -0.864228 2 S pz
44 -0.709619 2 S py 45 -0.397587 2 S pz
60 -0.182446 2 S d 0 93 -0.159842 3 Cl d -2
12 -0.141884 1 C py 86 0.137371 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.316442D-01
MO Center= -8.7D-01, 5.1D-01, -9.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.434611 2 S s 14 -4.155656 1 C s
17 4.171127 1 C pz 16 -2.336994 1 C py
48 2.347709 2 S pz 101 -2.092736 4 H s
100 -1.500057 4 H s 47 -1.315380 2 S py
46 1.258284 2 S px 15 1.226263 1 C px
Vector 40 Occ=0.000000D+00 E= 3.399763D-01
MO Center= -1.2D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.619916 2 S s 46 2.502136 2 S px
15 1.961434 1 C px 84 -1.861085 3 Cl s
50 -1.752881 2 S px 52 1.282818 2 S pz
100 0.921842 4 H s 101 -0.922705 4 H s
17 0.795637 1 C pz 43 -0.799079 2 S px
Vector 41 Occ=0.000000D+00 E= 3.616358D-01
MO Center= -5.8D-01, 9.1D-02, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.719708 2 S py 58 -0.451191 2 S d -2
48 0.403247 2 S pz 51 -0.320452 2 S py
16 -0.284692 1 C py 44 -0.253839 2 S py
61 0.252794 2 S d 1 23 -0.231104 1 C d -2
60 0.232016 2 S d 0 93 0.230522 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.784677D-01
MO Center= 1.1D-01, -4.8D-04, 8.5D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.708453 2 S py 51 -0.519687 2 S py
82 0.502075 3 Cl py 86 -0.476848 3 Cl py
48 0.396923 2 S pz 44 -0.374322 2 S py
16 0.351784 1 C py 52 -0.291170 2 S pz
95 -0.292102 3 Cl d 0 93 0.287170 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.865570D-01
MO Center= 5.7D-02, -1.1D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.383774 1 C px 84 -1.661688 3 Cl s
101 1.554475 4 H s 81 1.495153 3 Cl px
100 1.493106 4 H s 46 -1.442597 2 S px
17 -1.205528 1 C pz 85 -0.966965 3 Cl px
10 0.880480 1 C s 33 -0.855376 2 S s
Vector 44 Occ=0.000000D+00 E= 3.972041D-01
MO Center= -3.1D-01, 7.9D-02, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.066656 1 C s 101 -2.880628 4 H s
17 2.435037 1 C pz 100 -2.124759 4 H s
84 -2.065842 3 Cl s 81 -1.390881 3 Cl px
85 1.389861 3 Cl px 16 -1.364300 1 C py
11 -1.225153 1 C px 48 -1.028588 2 S pz
Vector 45 Occ=0.000000D+00 E= 4.185069D-01
MO Center= 2.2D-01, -2.2D-01, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.454579 1 C pz 49 3.148704 2 S s
101 -2.957667 4 H s 100 -2.212550 4 H s
10 2.155963 1 C s 16 -1.935530 1 C py
84 1.693510 3 Cl s 87 -1.470955 3 Cl pz
48 -1.440851 2 S pz 15 -1.230055 1 C px
Vector 46 Occ=0.000000D+00 E= 4.349906D-01
MO Center= 6.7D-01, -1.6D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.140815 3 Cl py 86 -0.862103 3 Cl py
83 0.639178 3 Cl pz 87 -0.483022 3 Cl pz
79 -0.472735 3 Cl py 95 0.367029 3 Cl d 0
58 0.353816 2 S d -2 80 -0.264865 3 Cl pz
94 0.259487 3 Cl d -1 93 0.222723 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.407920D-01
MO Center= 1.0D+00, -1.8D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.932760 1 C s 49 -2.500529 2 S s
81 2.202664 3 Cl px 100 -1.930332 4 H s
84 -1.793184 3 Cl s 11 1.341688 1 C px
10 1.184988 1 C s 52 -1.021826 2 S pz
68 -0.992488 3 Cl s 101 -0.936893 4 H s
Vector 48 Occ=0.000000D+00 E= 4.594414D-01
MO Center= 3.3D-01, -1.5D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.453023 2 S s 100 -1.730540 4 H s
17 1.592142 1 C pz 101 -1.506540 4 H s
81 1.113602 3 Cl px 11 1.096799 1 C px
13 1.051491 1 C pz 14 -0.983906 1 C s
46 0.957779 2 S px 16 -0.892043 1 C py
Vector 49 Occ=0.000000D+00 E= 4.796527D-01
MO Center= 5.6D-01, -6.9D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.339149 3 Cl py 86 -0.939980 3 Cl py
83 0.750304 3 Cl pz 47 -0.733670 2 S py
79 -0.600506 3 Cl py 87 -0.526654 3 Cl pz
51 0.421860 2 S py 48 -0.411060 2 S pz
95 -0.351253 3 Cl d 0 80 -0.336454 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.853659D-01
MO Center= 4.0D-01, -2.8D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.641740 2 S s 14 9.124896 1 C s
17 -4.685999 1 C pz 101 3.746848 4 H s
84 -3.071350 3 Cl s 16 2.625472 1 C py
52 -1.953699 2 S pz 50 -1.743429 2 S px
83 1.648256 3 Cl pz 51 1.094614 2 S py
Vector 51 Occ=0.000000D+00 E= 4.971762D-01
MO Center= 2.0D-01, -1.5D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.920052 3 Cl py 83 0.515495 3 Cl pz
79 -0.489714 3 Cl py 12 0.435978 1 C py
86 -0.427624 3 Cl py 8 -0.417121 1 C py
16 -0.388448 1 C py 51 0.385571 2 S py
93 -0.339354 3 Cl d -2 60 0.316374 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.303590D-01
MO Center= -4.0D-01, -4.2D-01, 7.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.477729 3 Cl s 100 -3.958468 4 H s
11 -2.933700 1 C px 15 -2.297849 1 C px
81 -1.547546 3 Cl px 33 -1.352025 2 S s
10 1.094149 1 C s 13 1.072855 1 C pz
49 -1.043968 2 S s 68 0.951017 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.721338D-01
MO Center= -5.3D-01, -3.7D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.497204 1 C py 16 -1.264874 1 C py
13 0.838849 1 C pz 51 0.803420 2 S py
17 -0.708682 1 C pz 8 -0.702003 1 C py
86 0.698459 3 Cl py 82 -0.670463 3 Cl py
47 -0.595542 2 S py 52 0.450140 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.107157D-01
MO Center= -7.0D-01, -2.7D-01, 4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.015887 2 S s 14 3.729046 1 C s
13 -3.336100 1 C pz 100 3.133784 4 H s
10 -2.773557 1 C s 49 -2.255951 2 S s
12 1.869148 1 C py 99 1.579032 4 H s
17 -1.249595 1 C pz 101 -1.205922 4 H s
Vector 55 Occ=0.000000D+00 E= 6.607612D-01
MO Center= -3.1D-01, -5.9D-02, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.758792 1 C s 49 -2.160350 2 S s
11 1.988492 1 C px 10 -1.229496 1 C s
17 -1.048028 1 C pz 83 -0.870979 3 Cl pz
52 -0.855055 2 S pz 84 -0.822518 3 Cl s
48 0.817107 2 S pz 46 -0.760633 2 S px
Vector 56 Occ=0.000000D+00 E= 6.979965D-01
MO Center= -5.3D-01, 7.3D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.008918 2 S s 10 6.347671 1 C s
14 -6.251783 1 C s 33 -4.681286 2 S s
84 -2.668951 3 Cl s 15 2.503971 1 C px
52 2.484908 2 S pz 11 -1.808080 1 C px
99 -1.609822 4 H s 48 -1.587614 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.595701D-01
MO Center= 4.8D-01, -3.1D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.485129 1 C s 84 -5.493341 3 Cl s
10 -2.323747 1 C s 15 2.144157 1 C px
13 -1.612131 1 C pz 99 1.506694 4 H s
85 1.415050 3 Cl px 68 1.069907 3 Cl s
6 0.902345 1 C s 12 0.903241 1 C py
Vector 58 Occ=0.000000D+00 E= 8.096726D-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 1.606605 1 C py 13 0.900194 1 C pz
82 -0.709694 3 Cl py 47 -0.702218 2 S py
106 -0.694517 4 H py 16 -0.506749 1 C py
51 0.502750 2 S py 93 0.472536 3 Cl d -2
83 -0.397635 3 Cl pz 48 -0.393430 2 S pz
Vector 59 Occ=0.000000D+00 E= 8.291285D-01
MO Center= -2.2D-01, -1.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.271073 2 S s 14 -3.762509 1 C s
10 3.230245 1 C s 13 -2.974989 1 C pz
33 -2.926218 2 S s 17 2.362923 1 C pz
101 -1.801634 4 H s 99 1.717060 4 H s
12 1.666853 1 C py 84 1.647668 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.040734D-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 5.061895 2 S s 14 -3.916678 1 C s
17 2.397169 1 C pz 15 1.411392 1 C px
16 -1.343084 1 C py 32 -1.329787 2 S s
33 1.326861 2 S s 6 -1.083416 1 C s
11 -0.996373 1 C px 84 -0.980304 3 Cl s
Vector 61 Occ=0.000000D+00 E= 9.694068D-01
MO Center= 3.7D-02, -3.2D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.290903 3 Cl s 10 -2.082683 1 C s
15 -1.793870 1 C px 99 1.598374 4 H s
11 -1.434542 1 C px 85 -1.379384 3 Cl px
49 -1.311480 2 S s 67 1.289565 3 Cl s
14 -1.037351 1 C s 13 -0.946503 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.022507D+00
MO Center= -3.2D-01, -2.4D-01, 4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.215511 1 C d -2 26 -0.681023 1 C d 1
93 0.564313 3 Cl d -2 106 0.488661 4 H py
60 0.469618 2 S d 0 82 -0.420203 3 Cl py
59 0.332018 2 S d -1 96 -0.316171 3 Cl d 1
44 0.290608 2 S py 47 0.275442 2 S py
Vector 63 Occ=0.000000D+00 E= 1.068205D+00
MO Center= -7.4D-01, -1.9D-01, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.215138 2 S s 10 -4.575621 1 C s
11 2.936738 1 C px 13 2.422180 1 C pz
48 1.649463 2 S pz 99 1.385736 4 H s
12 -1.357101 1 C py 45 1.320773 2 S pz
100 -1.094525 4 H s 105 -1.060833 4 H px
Vector 64 Occ=0.000000D+00 E= 1.081882D+00
MO Center= -4.9D-01, -3.5D-01, 6.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.211046 4 H py 25 1.160138 1 C d 0
24 0.820227 1 C d -1 107 -0.678533 4 H pz
27 0.669806 1 C d 2 58 0.413213 2 S d -2
44 0.340134 2 S py 60 0.298631 2 S d 0
61 -0.231527 2 S d 1 59 0.211119 2 S d -1
Vector 65 Occ=0.000000D+00 E= 1.208990D+00
MO Center= 1.1D+00, -3.0D-01, 5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.031374 3 Cl s 84 -4.028301 3 Cl s
11 -3.516761 1 C px 10 -3.058396 1 C s
14 2.629925 1 C s 67 -2.555825 3 Cl s
81 -2.541531 3 Cl px 49 2.384891 2 S s
85 1.978849 3 Cl px 15 1.802995 1 C px
Vector 66 Occ=0.000000D+00 E= 1.306978D+00
MO Center= -6.1D-01, -2.8D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.562263 1 C s 49 2.587290 2 S s
68 -2.587767 3 Cl s 100 -2.287048 4 H s
17 1.975239 1 C pz 14 -1.912410 1 C s
33 -1.789172 2 S s 27 1.764602 1 C d 2
84 1.614123 3 Cl s 101 -1.588984 4 H s
Vector 67 Occ=0.000000D+00 E= 1.367116D+00
MO Center= -2.6D-01, -3.5D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.833687 2 S s 10 4.372349 1 C s
14 -4.343411 1 C s 33 -3.577756 2 S s
13 -2.358833 1 C pz 45 -2.138145 2 S pz
26 -1.930556 1 C d 1 17 1.849888 1 C pz
43 -1.737940 2 S px 12 1.321606 1 C py
Vector 68 Occ=0.000000D+00 E= 1.454637D+00
MO Center= -8.2D-01, -5.6D-01, 9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.141285 1 C s 99 -4.746826 4 H s
100 -3.050040 4 H s 14 -2.404544 1 C s
107 2.237432 4 H pz 13 1.990927 1 C pz
105 -1.713528 4 H px 84 1.511202 3 Cl s
6 1.489188 1 C s 11 -1.400086 1 C px
Vector 69 Occ=0.000000D+00 E= 1.691514D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.816485 2 S py 41 -1.577797 2 S py
47 -1.179538 2 S py 45 1.017739 2 S pz
42 -0.884007 2 S pz 48 -0.660872 2 S pz
51 0.615448 2 S py 38 0.363070 2 S py
52 0.344825 2 S pz 39 0.203421 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.745633D+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 2.055393 2 S px 49 -1.593976 2 S s
40 -1.530633 2 S px 46 -1.176566 2 S px
101 0.900729 4 H s 45 -0.871405 2 S pz
14 0.862874 1 C s 42 0.839087 2 S pz
17 -0.782516 1 C pz 10 -0.697068 1 C s
Vector 71 Occ=0.000000D+00 E= 1.933580D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.382770 2 S s 10 3.352262 1 C s
49 3.233835 2 S s 14 -3.143372 1 C s
45 -2.669991 2 S pz 43 -1.859265 2 S px
13 -1.734270 1 C pz 44 1.495941 2 S py
11 -1.357691 1 C px 42 1.356205 2 S pz
Vector 72 Occ=0.000000D+00 E= 2.155312D+00
MO Center= -1.1D+00, 3.6D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.806626 2 S d -2 58 -0.523518 2 S d -2
56 -0.451938 2 S d 1 79 0.440864 3 Cl py
76 -0.434588 3 Cl py 55 -0.397874 2 S d 0
61 0.293317 2 S d 1 82 -0.287674 3 Cl py
54 -0.281291 2 S d -1 80 0.247007 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.165718D+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
----- ------------ --------------- ----- ------------ ---------------
14 1.451067 1 C s 84 -1.070917 3 Cl s
57 -0.812626 2 S d 2 54 0.570591 2 S d -1
62 0.529784 2 S d 2 59 -0.395380 2 S d -1
56 -0.375093 2 S d 1 85 0.348654 3 Cl px
10 -0.336974 1 C s 15 0.338380 1 C px
Vector 74 Occ=0.000000D+00 E= 2.253014D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.722376 2 S d 0 60 -0.651277 2 S d 0
54 0.510715 2 S d -1 53 0.461442 2 S d -2
59 -0.460444 2 S d -1 58 -0.423222 2 S d -2
57 0.417068 2 S d 2 62 -0.376018 2 S d 2
12 0.365254 1 C py 56 -0.258550 2 S d 1
Vector 75 Occ=0.000000D+00 E= 2.255126D+00
MO Center= -1.1D-01, 8.1D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.546628 2 S s 80 1.085922 3 Cl pz
10 -1.078597 1 C s 77 -1.021906 3 Cl pz
13 0.974942 1 C pz 61 -0.810981 2 S d 1
84 0.764108 3 Cl s 83 -0.753016 3 Cl pz
45 0.681417 2 S pz 56 0.679503 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.266260D+00
MO Center= 1.1D+00, -2.5D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.793300 3 Cl py 76 1.650929 3 Cl py
82 1.024699 3 Cl py 80 -1.004753 3 Cl pz
77 0.924984 3 Cl pz 70 -0.647129 3 Cl py
83 0.574120 3 Cl pz 86 -0.500057 3 Cl py
71 -0.362574 3 Cl pz 87 -0.280173 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.301928D+00
MO Center= -3.3D-01, 1.0D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.445482 1 C s 33 -1.443988 2 S s
84 1.052358 3 Cl s 11 -0.889914 1 C px
45 -0.868656 2 S pz 78 0.862075 3 Cl px
100 -0.850060 4 H s 80 -0.805245 3 Cl pz
75 -0.743889 3 Cl px 77 0.724058 3 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.368367D+00
MO Center= 7.6D-01, -1.1D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.340968 1 C s 49 -2.833627 2 S s
10 -2.045254 1 C s 33 1.698888 2 S s
11 1.057145 1 C px 80 -0.939099 3 Cl pz
84 -0.934106 3 Cl s 45 0.928934 2 S pz
17 -0.898598 1 C pz 77 0.810321 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.370624D+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 0.809321 3 Cl d 0 89 0.572175 3 Cl d -1
95 -0.532105 3 Cl d 0 92 0.467262 3 Cl d 2
94 -0.376189 3 Cl d -1 97 -0.307212 3 Cl d 2
44 0.170004 2 S py 25 0.141085 1 C d 0
106 -0.100834 4 H py 24 0.099745 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.397846D+00
MO Center= 7.4D-01, -1.8D-01, 3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.469518 2 S s 78 1.002752 3 Cl px
10 -0.804078 1 C s 11 0.796052 1 C px
75 -0.786129 3 Cl px 14 -0.733384 1 C s
45 0.711184 2 S pz 89 -0.616899 3 Cl d -1
68 -0.563633 3 Cl s 61 -0.515498 2 S d 1
Vector 81 Occ=0.000000D+00 E= 2.450661D+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 1.943733 3 Cl s 14 -1.514631 1 C s
78 1.284283 3 Cl px 10 1.067881 1 C s
33 -1.038795 2 S s 15 -1.012261 1 C px
75 -0.985210 3 Cl px 81 -0.744671 3 Cl px
68 -0.664745 3 Cl s 80 0.606411 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.492429D+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 0.961707 3 Cl d -2 93 -0.834162 3 Cl d -2
91 -0.538825 3 Cl d 1 96 0.467364 3 Cl d 1
12 -0.463946 1 C py 23 -0.283270 1 C d -2
13 -0.259940 1 C pz 82 0.240602 3 Cl py
26 0.158711 1 C d 1 83 0.134805 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.585166D+00
MO Center= 5.9D-01, -2.9D-01, 5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.010660 2 S s 10 2.832365 1 C s
14 -2.144922 1 C s 99 -1.713360 4 H s
11 -1.424216 1 C px 45 -1.349277 2 S pz
13 -1.252906 1 C pz 43 -0.960704 2 S px
100 0.789190 4 H s 84 0.763069 3 Cl s
Vector 84 Occ=0.000000D+00 E= 2.701219D+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 1.423423 1 C py 4 -1.142575 1 C py
9 0.797515 1 C pz 12 -0.799048 1 C py
5 -0.640161 1 C pz 16 0.506634 1 C py
13 -0.447691 1 C pz 51 -0.331385 2 S py
17 0.283858 1 C pz 47 0.271654 2 S py
Vector 85 Occ=0.000000D+00 E= 2.740142D+00
MO Center= 2.2D-02, -3.6D-01, 6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.267776 4 H s 13 -1.901650 1 C pz
14 1.618649 1 C s 11 1.423967 1 C px
68 -1.424976 3 Cl s 33 -1.372780 2 S s
98 -1.093853 4 H s 12 1.065455 1 C py
101 -0.976046 4 H s 43 -0.935137 2 S px
Vector 86 Occ=0.000000D+00 E= 2.796120D+00
MO Center= 1.6D-01, -4.0D-01, 7.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.183530 1 C s 14 -4.201485 1 C s
99 -3.431011 4 H s 68 -2.814473 3 Cl s
78 2.066729 3 Cl px 49 2.052031 2 S s
33 -1.162146 2 S s 75 -1.164431 3 Cl px
107 1.032027 4 H pz 11 0.969229 1 C px
Vector 87 Occ=0.000000D+00 E= 3.177415D+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 0.674845 1 C d 0 25 -0.494174 1 C d 0
19 0.477109 1 C d -1 18 -0.429778 1 C d -2
103 0.397653 4 H py 22 0.389623 1 C d 2
24 -0.349374 1 C d -1 12 0.312371 1 C py
27 -0.285311 1 C d 2 23 0.266105 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.213847D+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 2.968740 4 H s 10 -1.838650 1 C s
7 1.311440 1 C px 33 1.046511 2 S s
24 0.951583 1 C d -1 101 -0.859849 4 H s
17 0.802479 1 C pz 84 0.804431 3 Cl s
100 -0.804953 4 H s 25 -0.764585 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.303385D+00
MO Center= -2.8D-01, -2.7D-01, 4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.739186 3 Cl s 78 -2.130627 3 Cl px
7 -1.997974 1 C px 10 -1.534777 1 C s
11 -1.264053 1 C px 3 1.153110 1 C px
27 -1.121537 1 C d 2 14 0.945346 1 C s
75 0.881842 3 Cl px 25 0.794654 1 C d 0
Vector 90 Occ=0.000000D+00 E= 3.307483D+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 0.897489 1 C d -2 23 -0.659980 1 C d -2
21 -0.502844 1 C d 1 20 0.405153 1 C d 0
26 0.369771 1 C d 1 25 -0.336453 1 C d 0
19 0.286440 1 C d -1 24 -0.237871 1 C d -1
22 0.233914 1 C d 2 82 0.198370 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.435967D+00
MO Center= -4.7D-01, -2.6D-01, 4.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.214603 4 H s 9 2.029618 1 C pz
10 1.861243 1 C s 107 1.185572 4 H pz
8 -1.137153 1 C py 100 -1.043936 4 H s
49 0.961723 2 S s 5 -0.930256 1 C pz
14 -0.748977 1 C s 7 -0.694734 1 C px
Vector 92 Occ=0.000000D+00 E= 3.464670D+00
MO Center= -3.5D-01, -2.7D-01, 4.8D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.702791 1 C pz 26 1.635682 1 C d 1
33 1.581957 2 S s 99 -1.511628 4 H s
45 1.066307 2 S pz 10 -0.959503 1 C s
8 -0.954039 1 C py 23 0.916438 1 C d -2
5 -0.792256 1 C pz 13 0.752689 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.533486D+00
MO Center= -3.2D-01, -2.9D-01, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.640407 1 C s 14 -1.478332 1 C s
49 1.209765 2 S s 33 -1.162380 2 S s
25 0.828497 1 C d 0 22 0.735971 1 C d 2
13 -0.693225 1 C pz 24 -0.658995 1 C d -1
20 -0.644746 1 C d 0 43 -0.646701 2 S px
Vector 94 Occ=0.000000D+00 E= 3.930758D+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 1.027090 4 H py 106 -0.848242 4 H py
104 0.575457 4 H pz 107 -0.475252 4 H pz
12 0.388523 1 C py 20 -0.333092 1 C d 0
25 0.302951 1 C d 0 19 -0.235493 1 C d -1
13 0.217681 1 C pz 24 0.214184 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.016150D+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 -1.121403 4 H px 102 1.094030 4 H px
11 0.985898 1 C px 33 0.910296 2 S s
49 0.865781 2 S s 84 -0.731015 3 Cl s
13 0.605778 1 C pz 104 0.456761 4 H pz
15 0.441273 1 C px 107 -0.422569 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.755742D+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 1.692372 1 C s 100 -1.362071 4 H s
104 -1.023465 4 H pz 9 -0.653768 1 C pz
84 0.590536 3 Cl s 103 0.573426 4 H py
102 0.545525 4 H px 107 0.512205 4 H pz
19 0.507736 1 C d -1 21 -0.483482 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.968016D+00
MO Center= -1.2D+00, 3.9D-01, -6.9D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.028868 2 S s 30 -2.556062 2 S s
32 -1.928290 2 S s 49 1.704061 2 S s
14 -1.511457 1 C s 10 1.145539 1 C s
17 0.978756 1 C pz 45 -0.659369 2 S pz
16 -0.548377 1 C py 43 -0.483469 2 S px
Vector 98 Occ=0.000000D+00 E= 9.809826D+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 3.203308 3 Cl s 65 -2.678478 3 Cl s
67 -2.095477 3 Cl s 84 -2.053505 3 Cl s
68 1.848328 3 Cl s 14 1.343222 1 C s
10 -0.871330 1 C s 15 0.803632 1 C px
85 0.790628 3 Cl px 81 -0.535113 3 Cl px
Vector 99 Occ=0.000000D+00 E= 1.738180D+01
MO Center= -1.3D+00, 4.1D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.199780 2 S py 35 -1.057809 2 S py
41 -0.827681 2 S py 39 0.672213 2 S pz
36 -0.592669 2 S pz 44 0.521589 2 S py
42 -0.463733 2 S pz 47 -0.298647 2 S py
45 0.292236 2 S pz 48 -0.167326 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741957D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.125742 2 S px 34 -0.990010 2 S px
40 -0.788392 2 S px 39 -0.694848 2 S pz
36 0.611050 2 S pz 43 0.532047 2 S px
42 0.486766 2 S pz 38 0.389310 2 S py
35 -0.342360 2 S py 45 -0.318436 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767386D+01
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.190977 1 C s 14 -1.184041 1 C s
33 -1.097886 2 S s 49 1.102430 2 S s
39 -1.004189 2 S pz 36 0.866428 2 S pz
45 -0.833169 2 S pz 37 -0.813894 2 S px
42 0.798463 2 S pz 34 0.702369 2 S px
Vector 102 Occ=0.000000D+00 E= 2.366856D+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 -2.201622 1 C s 1 2.024933 1 C s
99 -0.701395 4 H s 6 0.670298 1 C s
49 -0.516431 2 S s 14 0.424855 1 C s
72 -0.274300 3 Cl px 69 -0.265395 3 Cl px
17 -0.247068 1 C pz 107 0.234161 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587323D+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 3.003931 3 Cl py 70 2.975782 3 Cl py
76 -2.115094 3 Cl py 74 1.683041 3 Cl pz
71 1.667270 3 Cl pz 77 -1.185044 3 Cl pz
79 1.108001 3 Cl py 80 0.620790 3 Cl pz
82 -0.525658 3 Cl py 83 -0.294515 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.602921D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999278 3 Cl pz 71 2.975424 3 Cl pz
77 -2.137732 3 Cl pz 73 -1.680434 3 Cl py
70 -1.667069 3 Cl py 76 1.197728 3 Cl py
80 1.167716 3 Cl pz 49 0.780797 2 S s
79 -0.654247 3 Cl py 14 -0.622856 1 C s
Vector 105 Occ=0.000000D+00 E= 2.704112D+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 3.526921 3 Cl px 72 3.521088 3 Cl px
75 -2.733963 3 Cl px 78 1.992294 3 Cl px
10 1.644903 1 C s 68 -1.414879 3 Cl s
14 -1.290209 1 C s 84 0.831131 3 Cl s
11 0.756540 1 C px 49 0.519961 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893259D+02
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880708 2 S s 28 -1.538666 2 S s
30 -1.365450 2 S s 31 0.912301 2 S s
32 -0.415178 2 S s 49 0.357355 2 S s
14 -0.320688 1 C s 10 0.215042 1 C s
17 0.209946 1 C pz 45 -0.120386 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.160124D+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 1.918805 3 Cl s 63 -1.542494 3 Cl s
65 -1.457641 3 Cl s 66 0.999126 3 Cl s
67 -0.476059 3 Cl s 84 -0.474135 3 Cl s
68 0.418178 3 Cl s 14 0.302274 1 C s
10 -0.191933 1 C s 15 0.188969 1 C px
center of mass
--------------
x = 0.01449875 y = -0.03208935 z = 0.05727376
moments of inertia (a.u.)
------------------
150.192194921586 103.588113354405 -184.887319575499
103.588113354405 519.492103605762 64.044935448836
-184.887319575499 64.044935448836 441.065830019268
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 -0.011037 0.726697 0.726697 -1.464431
1 0 1 0 -0.242674 0.711342 0.711342 -1.665357
1 0 0 1 0.433131 -1.269616 -1.269616 2.972362
2 2 0 0 -23.804798 -112.383999 -112.383999 200.963201
2 1 1 0 0.191474 25.112612 25.112612 -50.033750
2 1 0 1 -0.341749 -44.821785 -44.821785 89.301820
2 0 2 0 -23.163784 -20.956819 -20.956819 18.749854
2 0 1 1 -0.306362 16.579452 16.579452 -33.465267
2 0 0 2 -22.788631 -41.259192 -41.259192 59.729753
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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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=pbe0 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 -0.741860 -0.468177 0.835609 0.006536 -0.003800 0.006781
2 S -2.362273 0.779713 -1.391654 -0.003246 0.000500 -0.000893
3 Cl 2.494195 -0.586238 1.046337 -0.003551 -0.000040 0.000072
4 H -1.618203 -1.365652 2.437444 0.000261 0.003340 -0.005961
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.23 |
----------------------------------------
| WALL | 0.00 | 4.23 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -896.76736997 -6.3D-03 0.00628 0.00234 0.08611 0.13552 22.3
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 1.60015 0.00260
2 Stretch 1 3 1.71721 -0.00354
3 Stretch 1 4 1.07663 -0.00628
4 Bend 2 1 3 126.67222 0.00137
5 Bend 2 1 4 122.08236 -0.00214
6 Bend 3 1 4 111.24543 0.00077
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=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 22.3
Time prior to 1st pass: 22.3
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 -896.7674817352 -1.02D+03 2.54D-04 3.72D-04 23.0
d= 0,ls=0.0,diis 2 -896.7675373198 -5.56D-05 7.84D-05 1.56D-05 23.5
d= 0,ls=0.0,diis 3 -896.7675381960 -8.76D-07 4.26D-05 1.13D-05 24.1
d= 0,ls=0.0,diis 4 -896.7675397359 -1.54D-06 7.41D-06 1.10D-06 24.7
d= 0,ls=0.0,diis 5 -896.7675398540 -1.18D-07 2.73D-06 1.21D-07 25.3
Total DFT energy = -896.767539854025
One electron energy = -1479.728414645076
Coulomb energy = 520.167612273851
Exchange-Corr. energy = -59.345750207245
Nuclear repulsion energy = 122.139012724446
Numeric. integr. density = 40.000000195754
Total iterative time = 2.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017623D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903245D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035857D+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 0.563391 1 C s 2 0.463663 1 C s
Vector 4 Occ=2.000000D+00 E=-9.571862D+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 0.608706 3 Cl s 65 0.500615 3 Cl s
64 -0.327806 3 Cl s 63 -0.121817 3 Cl s
67 0.058068 3 Cl s 84 0.029827 3 Cl s
68 -0.027275 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.017606D+00
MO Center= -1.2D+00, 4.1D-01, -7.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.590943 2 S s 30 0.520554 2 S s
29 -0.321037 2 S s 28 -0.119635 2 S s
32 0.052858 2 S s
Vector 6 Occ=2.000000D+00 E=-7.308189D+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 1.227052 3 Cl px 72 0.329465 3 Cl px
71 0.084401 3 Cl pz 75 0.054166 3 Cl px
70 -0.047286 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.300213D+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 1.074305 3 Cl py 71 0.601911 3 Cl pz
73 0.288392 3 Cl py 74 0.161580 3 Cl pz
76 0.046495 3 Cl py 77 0.026050 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.298317D+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 1.071071 3 Cl pz 70 -0.600099 3 Cl py
74 0.287506 3 Cl pz 73 -0.161084 3 Cl py
69 -0.096794 3 Cl px 77 0.046158 3 Cl pz
72 -0.025982 3 Cl px 76 -0.025861 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.953534D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.508348 2 S pz 37 0.403476 2 S px
38 -0.284828 2 S py 36 0.270339 2 S pz
34 0.214558 2 S px 35 -0.151471 2 S py
42 0.042208 2 S pz 40 0.033456 2 S px
Vector 10 Occ=2.000000D+00 E=-5.953334D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.618735 2 S py 39 0.346673 2 S pz
35 0.328816 2 S py 36 0.184234 2 S pz
41 0.049936 2 S py 42 0.027979 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.945143D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.583120 2 S px 39 -0.352215 2 S pz
34 0.310298 2 S px 38 0.197339 2 S py
36 -0.187434 2 S pz 35 0.105016 2 S py
40 0.046313 2 S px 42 -0.027995 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.345356D-01
MO Center= 5.6D-01, -2.4D-01, 4.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.470982 3 Cl s 68 0.443008 3 Cl s
66 -0.315970 3 Cl s 6 0.282332 1 C s
65 -0.167360 3 Cl s 32 0.158543 2 S s
84 -0.143302 3 Cl s 2 -0.106020 1 C s
49 0.104678 2 S s 78 -0.094069 3 Cl px
Vector 13 Occ=2.000000D+00 E=-8.116887D-01
MO Center= -3.9D-01, 1.7D-02, -3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.455500 2 S s 67 -0.330908 3 Cl s
68 -0.319662 3 Cl s 33 0.266618 2 S s
31 -0.257546 2 S s 6 0.230646 1 C s
66 0.216015 3 Cl s 30 -0.150276 2 S s
10 0.140007 1 C s 14 -0.125447 1 C s
Vector 14 Occ=2.000000D+00 E=-6.248816D-01
MO Center= -2.8D-01, -2.2D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.368911 2 S s 6 -0.288851 1 C s
33 0.277384 2 S s 68 0.240104 3 Cl s
10 -0.214748 1 C s 67 0.209236 3 Cl s
31 -0.200397 2 S s 99 -0.193686 4 H s
78 0.162726 3 Cl px 9 -0.139566 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.029564D-01
MO Center= 2.6D-01, -2.9D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.328837 3 Cl px 7 -0.216938 1 C px
69 -0.202923 3 Cl px 68 0.169956 3 Cl s
99 0.170361 4 H s 75 0.144422 3 Cl px
9 0.136379 1 C pz 3 -0.135481 1 C px
67 0.134361 3 Cl s 43 -0.132579 2 S px
Vector 16 Occ=2.000000D+00 E=-4.483276D-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 0.326842 2 S s 32 0.285578 2 S s
45 -0.270460 2 S pz 78 -0.200750 3 Cl px
43 -0.180342 2 S px 31 -0.157836 2 S s
9 0.155242 1 C pz 44 0.151533 2 S py
7 0.148588 1 C px 42 -0.146428 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.168133D-01
MO Center= 4.3D-01, -2.0D-01, 3.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.370261 3 Cl py 70 -0.222082 3 Cl py
80 0.207450 3 Cl pz 8 0.198549 1 C py
82 0.189088 3 Cl py 44 0.171161 2 S py
76 0.160567 3 Cl py 12 0.145869 1 C py
71 -0.124428 3 Cl pz 4 0.118608 1 C py
Vector 18 Occ=2.000000D+00 E=-3.481513D-01
MO Center= 9.6D-01, -2.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.473253 3 Cl pz 83 0.297137 3 Cl pz
71 -0.284387 3 Cl pz 79 -0.265154 3 Cl py
77 0.211982 3 Cl pz 82 -0.166480 3 Cl py
70 0.159336 3 Cl py 76 -0.118769 3 Cl py
49 -0.109841 2 S s 45 0.104030 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.194032D-01
MO Center= -1.5D-01, 3.3D-02, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.352970 2 S py 79 -0.328199 3 Cl py
82 -0.221503 3 Cl py 45 0.197762 2 S pz
70 0.194573 3 Cl py 80 -0.183883 3 Cl pz
41 0.169104 2 S py 47 0.164309 2 S py
76 -0.145310 3 Cl py 8 0.138611 1 C py
Vector 20 Occ=2.000000D+00 E=-2.687297D-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 0.466957 2 S px 46 0.278455 2 S px
45 -0.276776 2 S pz 40 0.222848 2 S px
48 -0.158518 2 S pz 37 -0.156325 2 S px
78 0.156342 3 Cl px 44 0.155073 2 S py
42 -0.130991 2 S pz 49 0.119616 2 S s
Vector 21 Occ=0.000000D+00 E=-1.026165D-01
MO Center= -6.2D-01, 6.2D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373515 1 C py 44 -0.362122 2 S py
47 -0.321703 2 S py 8 0.292823 1 C py
16 0.224793 1 C py 13 0.209273 1 C pz
45 -0.202890 2 S pz 4 0.183192 1 C py
48 -0.180244 2 S pz 9 0.164063 1 C pz
Vector 22 Occ=0.000000D+00 E=-2.553860D-03
MO Center= -4.0D-01, -6.2D-01, 1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.704417 1 C s 101 -1.924145 4 H s
84 -1.189504 3 Cl s 49 -1.100486 2 S s
10 0.745948 1 C s 85 0.577301 3 Cl px
81 0.364892 3 Cl px 6 0.301778 1 C s
100 -0.300401 4 H s 52 -0.293167 2 S pz
Vector 23 Occ=0.000000D+00 E= 8.529796D-03
MO Center= 4.8D-01, -5.0D-01, 8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.067861 3 Cl s 14 -2.208379 1 C s
101 -2.118713 4 H s 15 -1.907217 1 C px
85 -1.338577 3 Cl px 17 0.821683 1 C pz
50 0.611014 2 S px 16 -0.460375 1 C py
49 0.409738 2 S s 68 0.277513 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.128150D-02
MO Center= -1.7D+00, 8.7D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.484861 3 Cl s 52 -1.038004 2 S pz
15 -0.900516 1 C px 85 -0.690230 3 Cl px
50 -0.683808 2 S px 51 0.581572 2 S py
14 -0.516319 1 C s 49 0.446985 2 S s
46 0.414727 2 S px 87 -0.395452 3 Cl pz
Vector 25 Occ=0.000000D+00 E= 4.342130D-02
MO Center= 2.6D-01, 1.4D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.128322 2 S s 101 -2.951734 4 H s
17 2.650873 1 C pz 50 1.541326 2 S px
84 -1.543919 3 Cl s 16 -1.485228 1 C py
15 1.359258 1 C px 85 1.057816 3 Cl px
52 0.929390 2 S pz 14 -0.807589 1 C s
Vector 26 Occ=0.000000D+00 E= 5.710300D-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 1.043072 2 S py 47 -0.634580 2 S py
52 0.584409 2 S pz 48 -0.355542 2 S pz
86 0.329634 3 Cl py 82 -0.237641 3 Cl py
16 0.220495 1 C py 87 0.184688 3 Cl pz
83 -0.133146 3 Cl pz 17 0.123535 1 C pz
Vector 27 Occ=0.000000D+00 E= 7.016665D-02
MO Center= -1.1D+00, -4.0D-02, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.970556 2 S s 14 -4.576222 1 C s
52 2.486271 2 S pz 101 -2.480975 4 H s
17 2.187216 1 C pz 51 -1.393007 2 S py
16 -1.225452 1 C py 87 -0.777605 3 Cl pz
15 0.586680 1 C px 50 0.563414 2 S px
Vector 28 Occ=0.000000D+00 E= 9.326077D-02
MO Center= -3.1D-01, -1.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.068808 1 C s 84 -4.296284 3 Cl s
15 3.177802 1 C px 101 -1.906251 4 H s
49 1.274135 2 S s 50 -1.223887 2 S px
52 0.975015 2 S pz 87 0.827710 3 Cl pz
85 0.588256 3 Cl px 51 -0.546272 2 S py
Vector 29 Occ=0.000000D+00 E= 9.351853D-02
MO Center= 2.4D-01, -2.3D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.358301 2 S py 86 -1.153965 3 Cl py
52 0.761022 2 S pz 87 -0.646550 3 Cl pz
47 -0.475243 2 S py 82 0.458832 3 Cl py
16 -0.391329 1 C py 48 -0.266268 2 S pz
83 0.257077 3 Cl pz 17 -0.219253 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.020568D-01
MO Center= 8.6D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.985842 3 Cl s 50 -1.301945 2 S px
49 -1.140538 2 S s 81 -1.085044 3 Cl px
85 1.009237 3 Cl px 10 -0.935723 1 C s
15 -0.811550 1 C px 46 0.777144 2 S px
100 0.675649 4 H s 17 -0.550845 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.141292D-01
MO Center= -1.3D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.578890 1 C py 86 -1.591506 3 Cl py
17 1.444883 1 C pz 51 -1.422688 2 S py
87 -0.891687 3 Cl pz 52 -0.797109 2 S pz
12 -0.394626 1 C py 82 0.347671 3 Cl py
13 -0.221101 1 C pz 83 0.194794 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.218433D-01
MO Center= 2.8D-01, -1.7D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.842886 2 S s 15 3.472971 1 C px
17 3.045100 1 C pz 84 -2.670708 3 Cl s
87 -1.829331 3 Cl pz 16 -1.706103 1 C py
101 -1.596456 4 H s 50 -1.050948 2 S px
86 1.024939 3 Cl py 33 0.809964 2 S s
Vector 33 Occ=0.000000D+00 E= 1.291749D-01
MO Center= -6.9D-01, -3.4D-01, 6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -12.046015 2 S s 14 11.451846 1 C s
101 4.974943 4 H s 17 -4.893470 1 C pz
84 -4.015134 3 Cl s 16 2.741711 1 C py
50 -2.158520 2 S px 52 -1.379480 2 S pz
10 1.157099 1 C s 48 -1.141105 2 S pz
Vector 34 Occ=0.000000D+00 E= 1.393354D-01
MO Center= -1.1D+00, -5.9D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.663595 1 C s 101 -5.986652 4 H s
49 -5.723397 2 S s 15 -3.129439 1 C px
17 1.640503 1 C pz 52 -1.390265 2 S pz
48 -1.062545 2 S pz 100 -0.975307 4 H s
16 -0.919138 1 C py 85 0.894900 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.550757D-01
MO Center= -9.2D-01, 3.4D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.451034 1 C s 49 -13.293125 2 S s
84 -9.121356 3 Cl s 52 -4.027697 2 S pz
50 -3.205355 2 S px 17 -3.119928 1 C pz
85 3.041548 3 Cl px 51 2.256635 2 S py
16 1.748037 1 C py 101 1.638380 4 H s
Vector 36 Occ=0.000000D+00 E= 1.821755D-01
MO Center= -1.5D-01, -5.7D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.134410 2 S s 84 -9.108489 3 Cl s
17 8.985712 1 C pz 14 -8.435401 1 C s
15 6.205589 1 C px 101 -5.717494 4 H s
52 5.110849 2 S pz 16 -5.034500 1 C py
50 3.152279 2 S px 85 3.013400 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.033394D-01
MO Center= -2.4D-01, -3.8D-01, 6.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 12.446219 3 Cl s 14 -10.568768 1 C s
15 -6.266964 1 C px 49 6.033314 2 S s
17 5.549068 1 C pz 101 -5.255317 4 H s
100 -3.700075 4 H s 85 -3.504702 3 Cl px
16 -3.109032 1 C py 50 1.507798 2 S px
Vector 38 Occ=0.000000D+00 E= 3.227445D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.156100 2 S py 51 -1.541918 2 S py
48 1.208024 2 S pz 52 -0.863908 2 S pz
44 -0.709537 2 S py 45 -0.397541 2 S pz
60 -0.182298 2 S d 0 93 -0.159549 3 Cl d -2
12 -0.140400 1 C py 86 0.137199 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.314868D-01
MO Center= -8.4D-01, 5.2D-01, -9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.356966 2 S s 14 -4.124741 1 C s
17 4.098332 1 C pz 48 2.358665 2 S pz
16 -2.296209 1 C py 101 -1.993947 4 H s
100 -1.440039 4 H s 47 -1.321517 2 S py
15 1.271810 1 C px 46 1.168899 2 S px
Vector 40 Occ=0.000000D+00 E= 3.398438D-01
MO Center= -1.3D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.668637 2 S s 46 2.533359 2 S px
15 1.940146 1 C px 84 -1.821613 3 Cl s
50 -1.764249 2 S px 52 1.248780 2 S pz
101 -0.925438 4 H s 100 0.899480 4 H s
17 0.832350 1 C pz 43 -0.807131 2 S px
Vector 41 Occ=0.000000D+00 E= 3.613548D-01
MO Center= -6.0D-01, 9.7D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.718591 2 S py 58 -0.457374 2 S d -2
48 0.402620 2 S pz 51 -0.320923 2 S py
16 -0.287846 1 C py 61 0.256258 2 S d 1
44 -0.252388 2 S py 23 -0.230436 1 C d -2
60 0.228684 2 S d 0 93 0.228661 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.790239D-01
MO Center= 1.1D-01, 2.5D-03, -4.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.713948 2 S py 51 -0.524818 2 S py
82 0.498944 3 Cl py 86 -0.473796 3 Cl py
48 0.400002 2 S pz 44 -0.375176 2 S py
16 0.354841 1 C py 52 -0.294044 2 S pz
95 -0.290875 3 Cl d 0 93 0.286765 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.870726D-01
MO Center= 7.8D-03, -1.1D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.381489 1 C px 84 -1.687719 3 Cl s
101 1.519480 4 H s 100 1.506578 4 H s
81 1.471816 3 Cl px 46 -1.432844 2 S px
17 -1.216942 1 C pz 85 -0.937531 3 Cl px
10 0.881043 1 C s 33 -0.852080 2 S s
Vector 44 Occ=0.000000D+00 E= 3.960227D-01
MO Center= -2.8D-01, 8.0D-02, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.137511 1 C s 101 -2.848838 4 H s
17 2.435295 1 C pz 84 -2.169905 3 Cl s
100 -2.133038 4 H s 85 1.437349 3 Cl px
81 -1.401459 3 Cl px 16 -1.364445 1 C py
11 -1.206678 1 C px 48 -1.048674 2 S pz
Vector 45 Occ=0.000000D+00 E= 4.187985D-01
MO Center= 2.3D-01, -2.3D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.497777 1 C pz 49 3.268238 2 S s
101 -2.938835 4 H s 100 -2.231916 4 H s
10 2.191300 1 C s 16 -1.959733 1 C py
84 1.645230 3 Cl s 87 -1.463762 3 Cl pz
48 -1.439288 2 S pz 33 -1.207437 2 S s
Vector 46 Occ=0.000000D+00 E= 4.355665D-01
MO Center= 6.8D-01, -1.6D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.150790 3 Cl py 86 -0.868554 3 Cl py
83 0.644767 3 Cl pz 87 -0.486636 3 Cl pz
79 -0.476386 3 Cl py 95 0.362898 3 Cl d 0
58 0.349582 2 S d -2 80 -0.266911 3 Cl pz
94 0.256566 3 Cl d -1 93 0.228557 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.415365D-01
MO Center= 9.8D-01, -1.8D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.870942 1 C s 49 -2.449687 2 S s
81 2.217705 3 Cl px 100 -1.984895 4 H s
84 -1.764169 3 Cl s 11 1.363153 1 C px
10 1.173370 1 C s 52 -1.023216 2 S pz
68 -0.995043 3 Cl s 101 -0.931223 4 H s
Vector 48 Occ=0.000000D+00 E= 4.590026D-01
MO Center= 3.1D-01, -1.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.180670 2 S s 100 -1.762152 4 H s
17 1.427966 1 C pz 101 -1.323246 4 H s
13 1.092343 1 C pz 81 1.016628 3 Cl px
11 0.995833 1 C px 46 0.948674 2 S px
14 -0.918741 1 C s 10 0.813237 1 C s
Vector 49 Occ=0.000000D+00 E= 4.803666D-01
MO Center= 5.5D-01, -6.6D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.311039 3 Cl py 86 -0.919935 3 Cl py
47 -0.732216 2 S py 83 0.734554 3 Cl pz
79 -0.588062 3 Cl py 87 -0.515423 3 Cl pz
51 0.420321 2 S py 48 -0.410245 2 S pz
95 -0.359334 3 Cl d 0 80 -0.329482 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.857851D-01
MO Center= 4.1D-01, -2.8D-01, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.826433 2 S s 14 9.168218 1 C s
17 -4.775428 1 C pz 101 3.810254 4 H s
84 -2.973221 3 Cl s 16 2.675577 1 C py
52 -1.991396 2 S pz 50 -1.757378 2 S px
83 1.653604 3 Cl pz 51 1.115735 2 S py
Vector 51 Occ=0.000000D+00 E= 4.970974D-01
MO Center= 2.2D-01, -1.5D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.949661 3 Cl py 83 0.532084 3 Cl pz
79 -0.502620 3 Cl py 86 -0.451058 3 Cl py
12 0.425239 1 C py 8 -0.412702 1 C py
51 0.388391 2 S py 16 -0.374944 1 C py
93 -0.337457 3 Cl d -2 60 0.312667 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.281639D-01
MO Center= -3.7D-01, -4.1D-01, 7.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.348509 3 Cl s 100 -3.835103 4 H s
11 -2.927827 1 C px 15 -2.136101 1 C px
81 -1.563611 3 Cl px 33 -1.301038 2 S s
10 1.046042 1 C s 13 1.027475 1 C pz
49 -0.950711 2 S s 68 0.954493 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.712354D-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 1.493906 1 C py 16 -1.264264 1 C py
13 0.837002 1 C pz 51 0.802366 2 S py
17 -0.708341 1 C pz 8 -0.703989 1 C py
86 0.695427 3 Cl py 82 -0.667835 3 Cl py
47 -0.591639 2 S py 52 0.449550 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.113147D-01
MO Center= -7.0D-01, -2.6D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.142706 2 S s 14 3.797971 1 C s
13 -3.346033 1 C pz 100 3.103921 4 H s
10 -2.581534 1 C s 49 -2.402946 2 S s
12 1.874713 1 C py 99 1.503037 4 H s
17 -1.354828 1 C pz 32 1.181992 2 S s
Vector 55 Occ=0.000000D+00 E= 6.601777D-01
MO Center= -3.5D-01, -5.5D-02, 9.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.972928 1 C s 49 -2.367324 2 S s
11 1.996128 1 C px 10 -1.476027 1 C s
17 -1.051496 1 C pz 52 -0.929408 2 S pz
83 -0.863095 3 Cl pz 48 0.845186 2 S pz
33 0.784995 2 S s 46 -0.756301 2 S px
Vector 56 Occ=0.000000D+00 E= 6.978565D-01
MO Center= -4.7D-01, 6.5D-02, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.878829 2 S s 10 6.291506 1 C s
14 -6.082355 1 C s 33 -4.612563 2 S s
84 -2.776153 3 Cl s 15 2.498165 1 C px
52 2.449047 2 S pz 11 -1.693559 1 C px
99 -1.576563 4 H s 48 -1.549654 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.591047D-01
MO Center= 4.7D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.502248 1 C s 84 -5.350708 3 Cl s
10 -2.428995 1 C s 15 2.074420 1 C px
13 -1.570550 1 C pz 99 1.497270 4 H s
85 1.385625 3 Cl px 68 1.051284 3 Cl s
6 0.928886 1 C s 49 -0.906058 2 S s
Vector 58 Occ=0.000000D+00 E= 8.094196D-01
MO Center= -3.1D-01, -2.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.609241 1 C py 13 0.901671 1 C pz
47 -0.707133 2 S py 82 -0.702596 3 Cl py
106 -0.700157 4 H py 16 -0.505195 1 C py
51 0.505047 2 S py 93 0.469681 3 Cl d -2
48 -0.396184 2 S pz 83 -0.393658 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 8.274645D-01
MO Center= -2.2D-01, -1.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.277237 2 S s 14 -3.771772 1 C s
10 3.208559 1 C s 13 -3.024590 1 C pz
33 -2.974828 2 S s 17 2.375927 1 C pz
101 -1.809592 4 H s 99 1.741476 4 H s
12 1.694643 1 C py 84 1.664786 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.052984D-01
MO Center= -9.3D-01, 1.9D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.137907 2 S s 14 -4.027533 1 C s
17 2.429339 1 C pz 15 1.382042 1 C px
16 -1.361107 1 C py 32 -1.320457 2 S s
33 1.214690 2 S s 6 -1.102147 1 C s
11 -1.062909 1 C px 10 0.899813 1 C s
Vector 61 Occ=0.000000D+00 E= 9.691509D-01
MO Center= 4.8D-02, -3.1D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.219320 3 Cl s 10 -2.117418 1 C s
15 -1.764212 1 C px 99 1.550026 4 H s
49 -1.488747 2 S s 11 -1.461804 1 C px
85 -1.366581 3 Cl px 67 1.295452 3 Cl s
13 -0.895879 1 C pz 14 -0.865354 1 C s
Vector 62 Occ=0.000000D+00 E= 1.018476D+00
MO Center= -3.3D-01, -2.4D-01, 4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.208016 1 C d -2 26 -0.676824 1 C d 1
93 0.560803 3 Cl d -2 106 0.514514 4 H py
60 0.457132 2 S d 0 82 -0.423074 3 Cl py
59 0.323190 2 S d -1 96 -0.314205 3 Cl d 1
107 0.288273 4 H pz 44 0.276678 2 S py
Vector 63 Occ=0.000000D+00 E= 1.066408D+00
MO Center= -7.6D-01, -1.9D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.263582 2 S s 10 -4.555375 1 C s
11 2.902418 1 C px 13 2.447097 1 C pz
48 1.677734 2 S pz 12 -1.371059 1 C py
45 1.326635 2 S pz 99 1.307217 4 H s
100 -1.077702 4 H s 105 -1.071533 4 H px
Vector 64 Occ=0.000000D+00 E= 1.082970D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.178211 4 H py 25 1.168593 1 C d 0
24 0.826199 1 C d -1 27 0.674687 1 C d 2
107 -0.660134 4 H pz 58 0.419973 2 S d -2
44 0.360552 2 S py 60 0.324273 2 S d 0
61 -0.235311 2 S d 1 59 0.229250 2 S d -1
Vector 65 Occ=0.000000D+00 E= 1.209616D+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 5.957148 3 Cl s 84 -4.011381 3 Cl s
11 -3.472636 1 C px 10 -2.997280 1 C s
14 2.605768 1 C s 67 -2.554165 3 Cl s
81 -2.516179 3 Cl px 49 2.402309 2 S s
85 1.973774 3 Cl px 15 1.788802 1 C px
Vector 66 Occ=0.000000D+00 E= 1.302907D+00
MO Center= -6.2D-01, -2.9D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.326063 1 C s 68 -2.626967 3 Cl s
49 2.382581 2 S s 100 -2.342320 4 H s
17 1.904327 1 C pz 14 -1.754782 1 C s
27 1.757460 1 C d 2 84 1.603182 3 Cl s
33 -1.513997 2 S s 101 -1.515877 4 H s
Vector 67 Occ=0.000000D+00 E= 1.364873D+00
MO Center= -2.5D-01, -3.5D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.950684 2 S s 10 4.542814 1 C s
14 -4.449623 1 C s 33 -3.729179 2 S s
13 -2.497739 1 C pz 45 -2.223058 2 S pz
26 -1.984133 1 C d 1 17 1.903181 1 C pz
43 -1.711564 2 S px 12 1.399432 1 C py
Vector 68 Occ=0.000000D+00 E= 1.449533D+00
MO Center= -8.1D-01, -5.4D-01, 9.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.303198 1 C s 99 -4.673085 4 H s
100 -2.950375 4 H s 14 -2.613079 1 C s
107 2.202083 4 H pz 13 1.868470 1 C pz
105 -1.706743 4 H px 24 -1.479223 1 C d -1
84 1.465394 3 Cl s 11 -1.412292 1 C px
Vector 69 Occ=0.000000D+00 E= 1.691132D+00
MO Center= -1.2D+00, 4.1D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.818355 2 S py 41 -1.577960 2 S py
47 -1.179724 2 S py 45 1.018787 2 S pz
42 -0.884099 2 S pz 48 -0.660976 2 S pz
51 0.615607 2 S py 38 0.363054 2 S py
52 0.344914 2 S pz 39 0.203412 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.744964D+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 2.064369 2 S px 49 -1.584785 2 S s
40 -1.535696 2 S px 46 -1.176047 2 S px
14 0.889880 1 C s 101 0.880522 4 H s
45 -0.852529 2 S pz 42 0.831579 2 S pz
17 -0.769321 1 C pz 10 -0.736353 1 C s
Vector 71 Occ=0.000000D+00 E= 1.933953D+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 -3.399290 2 S s 10 3.327198 1 C s
49 3.179812 2 S s 14 -3.095470 1 C s
45 -2.678492 2 S pz 43 -1.848389 2 S px
13 -1.758075 1 C pz 44 1.500704 2 S py
42 1.360600 2 S pz 11 -1.328688 1 C px
Vector 72 Occ=0.000000D+00 E= 2.155026D+00
MO Center= -1.1D+00, 3.7D-01, -6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.810818 2 S d -2 58 -0.526814 2 S d -2
56 -0.454286 2 S d 1 79 0.435360 3 Cl py
76 -0.429585 3 Cl py 55 -0.393124 2 S d 0
61 0.295164 2 S d 1 82 -0.284318 3 Cl py
54 -0.277933 2 S d -1 80 0.243923 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.165436D+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 1.440456 1 C s 84 -1.089409 3 Cl s
57 -0.817366 2 S d 2 54 0.565812 2 S d -1
62 0.533351 2 S d 2 59 -0.391287 2 S d -1
56 -0.372399 2 S d 1 15 0.357553 1 C px
85 0.350576 3 Cl px 10 -0.333120 1 C s
Vector 74 Occ=0.000000D+00 E= 2.252354D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.725921 2 S d 0 60 -0.655883 2 S d 0
54 0.513220 2 S d -1 59 -0.463701 2 S d -1
53 0.447781 2 S d -2 57 0.419113 2 S d 2
58 -0.412997 2 S d -2 62 -0.378676 2 S d 2
12 0.365400 1 C py 44 -0.257429 2 S py
Vector 75 Occ=0.000000D+00 E= 2.255424D+00
MO Center= -1.1D-01, 8.6D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.586528 2 S s 10 -1.122238 1 C s
80 1.069862 3 Cl pz 77 -1.009781 3 Cl pz
13 0.984321 1 C pz 61 -0.817462 2 S d 1
83 -0.744709 3 Cl pz 84 0.720616 3 Cl s
45 0.703305 2 S pz 56 0.686043 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.266821D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.787350 3 Cl py 76 1.646727 3 Cl py
82 1.020224 3 Cl py 80 -1.001418 3 Cl pz
77 0.922630 3 Cl pz 70 -0.645639 3 Cl py
83 0.571612 3 Cl pz 86 -0.497529 3 Cl py
71 -0.361739 3 Cl pz 87 -0.278756 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.300162D+00
MO Center= -3.5D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.466619 2 S s 10 1.455992 1 C s
84 1.013313 3 Cl s 11 -0.897236 1 C px
45 -0.880985 2 S pz 100 -0.857112 4 H s
78 0.848777 3 Cl px 80 -0.786952 3 Cl pz
75 -0.736191 3 Cl px 59 0.706121 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.368696D+00
MO Center= 7.7D-01, -1.1D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.299546 1 C s 49 -2.831696 2 S s
10 -1.998483 1 C s 33 1.686933 2 S s
11 1.020350 1 C px 80 -0.978887 3 Cl pz
45 0.920286 2 S pz 84 -0.920746 3 Cl s
17 -0.910767 1 C pz 77 0.844528 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.371335D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809605 3 Cl d 0 89 0.572377 3 Cl d -1
95 -0.531788 3 Cl d 0 92 0.467426 3 Cl d 2
94 -0.375965 3 Cl d -1 97 -0.307028 3 Cl d 2
44 0.169497 2 S py 25 0.139050 1 C d 0
24 0.098306 1 C d -1 106 -0.098742 4 H py
Vector 80 Occ=0.000000D+00 E= 2.398602D+00
MO Center= 7.7D-01, -1.8D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.431791 2 S s 78 1.027688 3 Cl px
14 -0.813497 1 C s 75 -0.807027 3 Cl px
11 0.771792 1 C px 10 -0.734545 1 C s
45 0.690311 2 S pz 89 -0.621416 3 Cl d -1
68 -0.565543 3 Cl s 84 0.508678 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.452208D+00
MO Center= 8.8D-01, -1.7D-01, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.907546 3 Cl s 14 -1.501168 1 C s
78 1.285901 3 Cl px 10 1.127254 1 C s
33 -1.098523 2 S s 15 -0.993711 1 C px
75 -0.983045 3 Cl px 81 -0.734951 3 Cl px
68 -0.673280 3 Cl s 43 -0.609205 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492659D+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 0.961973 3 Cl d -2 93 -0.832290 3 Cl d -2
91 -0.538974 3 Cl d 1 96 0.466315 3 Cl d 1
12 -0.463735 1 C py 23 -0.281958 1 C d -2
13 -0.259822 1 C pz 82 0.240089 3 Cl py
26 0.157975 1 C d 1 83 0.134517 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586200D+00
MO Center= 6.2D-01, -2.8D-01, 5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -3.006967 2 S s 10 2.735304 1 C s
14 -1.978464 1 C s 99 -1.576301 4 H s
11 -1.375173 1 C px 45 -1.340450 2 S pz
13 -1.290874 1 C pz 43 -0.962812 2 S px
100 0.784092 4 H s 91 -0.756139 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700536D+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 1.422547 1 C py 4 -1.142493 1 C py
12 -0.801523 1 C py 9 0.797024 1 C pz
5 -0.640116 1 C pz 16 0.505857 1 C py
13 -0.449078 1 C pz 51 -0.331966 2 S py
17 0.283423 1 C pz 47 0.273022 2 S py
Vector 85 Occ=0.000000D+00 E= 2.740256D+00
MO Center= 9.2D-02, -3.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.975278 4 H s 13 -1.811778 1 C pz
68 -1.662606 3 Cl s 11 1.522678 1 C px
33 -1.415546 2 S s 14 1.255170 1 C s
78 1.090508 3 Cl px 98 -1.024978 4 H s
12 1.015102 1 C py 43 -0.937420 2 S px
Vector 86 Occ=0.000000D+00 E= 2.797136D+00
MO Center= 5.2D-02, -4.2D-01, 7.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.104309 1 C s 14 -4.319252 1 C s
99 -3.739706 4 H s 68 -2.619827 3 Cl s
49 2.021791 2 S s 78 1.929173 3 Cl px
107 1.114138 4 H pz 75 -1.081131 3 Cl px
98 1.066522 4 H s 33 -1.052190 2 S s
Vector 87 Occ=0.000000D+00 E= 3.185447D+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 0.678928 1 C d 0 25 -0.499911 1 C d 0
19 0.479994 1 C d -1 18 -0.432611 1 C d -2
22 0.391980 1 C d 2 103 0.389766 4 H py
24 -0.353429 1 C d -1 12 0.307959 1 C py
27 -0.288622 1 C d 2 23 0.265678 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.208860D+00
MO Center= -4.4D-01, -3.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.791284 4 H s 10 -1.804989 1 C s
7 1.180894 1 C px 33 1.056203 2 S s
24 0.940671 1 C d -1 100 -0.859454 4 H s
101 -0.848053 4 H s 17 0.830895 1 C pz
84 0.783074 3 Cl s 25 -0.735461 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.298729D+00
MO Center= -2.5D-01, -2.8D-01, 4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.777254 3 Cl s 78 -2.183072 3 Cl px
7 -2.089150 1 C px 10 -1.346169 1 C s
11 -1.325357 1 C px 3 1.190993 1 C px
27 -1.130192 1 C d 2 75 0.913993 3 Cl px
25 0.845061 1 C d 0 14 0.837207 1 C s
Vector 90 Occ=0.000000D+00 E= 3.306618D+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 0.897574 1 C d -2 23 -0.657065 1 C d -2
21 -0.502892 1 C d 1 20 0.404445 1 C d 0
26 0.368139 1 C d 1 25 -0.338164 1 C d 0
19 0.285939 1 C d -1 24 -0.239080 1 C d -1
22 0.233505 1 C d 2 82 0.197399 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.431041D+00
MO Center= -4.8D-01, -2.5D-01, 4.4D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.338433 4 H s 9 2.161673 1 C pz
10 1.796099 1 C s 107 1.218996 4 H pz
8 -1.211141 1 C py 100 -1.012828 4 H s
5 -0.997737 1 C pz 49 0.872645 2 S s
14 -0.756759 1 C s 106 -0.682978 4 H py
Vector 92 Occ=0.000000D+00 E= 3.466077D+00
MO Center= -3.5D-01, -2.7D-01, 4.8D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.621102 1 C d 1 9 1.552046 1 C pz
33 1.550833 2 S s 99 -1.370077 4 H s
45 1.051818 2 S pz 10 -1.020385 1 C s
23 0.908269 1 C d -2 8 -0.869580 1 C py
13 0.728301 1 C pz 5 -0.724394 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.537918D+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 1.791221 1 C s 14 -1.564101 1 C s
49 1.289003 2 S s 33 -1.205984 2 S s
25 0.846349 1 C d 0 22 0.719387 1 C d 2
13 -0.692770 1 C pz 24 -0.693635 1 C d -1
99 -0.674498 4 H s 20 -0.643777 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.921947D+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 1.029186 4 H py 106 -0.844633 4 H py
104 0.576631 4 H pz 107 -0.473230 4 H pz
12 0.385260 1 C py 20 -0.326413 1 C d 0
25 0.299246 1 C d 0 19 -0.230771 1 C d -1
13 0.215853 1 C pz 24 0.211565 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.006994D+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 -1.117666 4 H px 102 1.105505 4 H px
11 0.987749 1 C px 33 0.967850 2 S s
49 0.871057 2 S s 84 -0.695451 3 Cl s
13 0.631394 1 C pz 104 0.447499 4 H pz
15 0.424522 1 C px 107 -0.399497 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.734997D+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 1.735618 1 C s 100 -1.357044 4 H s
104 -1.022254 4 H pz 9 -0.646749 1 C pz
84 0.570810 3 Cl s 103 0.572748 4 H py
107 0.531758 4 H pz 102 0.527803 4 H px
19 0.503981 1 C d -1 21 -0.467293 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.970543D+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 3.030447 2 S s 30 -2.556462 2 S s
32 -1.933706 2 S s 49 1.757766 2 S s
14 -1.555904 1 C s 10 1.170432 1 C s
17 1.003100 1 C pz 45 -0.668330 2 S pz
16 -0.562016 1 C py 43 -0.484604 2 S px
Vector 98 Occ=0.000000D+00 E= 9.809096D+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 3.202569 3 Cl s 65 -2.678229 3 Cl s
67 -2.094524 3 Cl s 84 -2.044996 3 Cl s
68 1.849167 3 Cl s 14 1.334430 1 C s
10 -0.889189 1 C s 15 0.799781 1 C px
85 0.790093 3 Cl px 49 0.535388 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738141D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.199786 2 S py 35 -1.057811 2 S py
41 -0.827731 2 S py 39 0.672216 2 S pz
36 -0.592670 2 S pz 44 0.521916 2 S py
42 -0.463761 2 S pz 47 -0.298565 2 S py
45 0.292419 2 S pz 48 -0.167280 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741923D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.131179 2 S px 34 -0.994783 2 S px
40 -0.792290 2 S px 39 -0.688113 2 S pz
36 0.605125 2 S pz 43 0.535224 2 S px
42 0.481982 2 S pz 38 0.385537 2 S py
35 -0.339040 2 S py 45 -0.314314 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767482D+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 1.189727 1 C s 14 -1.170189 1 C s
33 -1.103928 2 S s 49 1.086791 2 S s
39 -1.009124 2 S pz 36 0.870614 2 S pz
45 -0.836994 2 S pz 37 -0.806097 2 S px
42 0.802490 2 S pz 34 0.695571 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365488D+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 -2.200343 1 C s 1 2.024849 1 C s
99 -0.672789 4 H s 6 0.658868 1 C s
49 -0.527301 2 S s 14 0.445796 1 C s
72 -0.270700 3 Cl px 69 -0.261911 3 Cl px
17 -0.250111 1 C pz 107 0.228046 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587331D+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 3.003842 3 Cl py 70 2.975662 3 Cl py
76 -2.114826 3 Cl py 74 1.682991 3 Cl pz
71 1.667202 3 Cl pz 77 -1.184894 3 Cl pz
79 1.107464 3 Cl py 80 0.620489 3 Cl pz
82 -0.525585 3 Cl py 83 -0.294474 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603066D+01
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.999463 3 Cl pz 71 2.975612 3 Cl pz
77 -2.137849 3 Cl pz 73 -1.680538 3 Cl py
70 -1.667175 3 Cl py 76 1.197793 3 Cl py
80 1.167533 3 Cl pz 49 0.786061 2 S s
79 -0.654145 3 Cl py 14 -0.622189 1 C s
Vector 105 Occ=0.000000D+00 E= 2.703860D+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 3.526861 3 Cl px 72 3.521186 3 Cl px
75 -2.732532 3 Cl px 78 1.985288 3 Cl px
10 1.634044 1 C s 68 -1.399845 3 Cl s
14 -1.284539 1 C s 84 0.822324 3 Cl s
11 0.751938 1 C px 49 0.526700 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893293D+02
MO Center= -1.2D+00, 4.1D-01, -7.4D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.880756 2 S s 28 -1.538677 2 S s
30 -1.365703 2 S s 31 0.912806 2 S s
32 -0.416348 2 S s 49 0.368725 2 S s
14 -0.330494 1 C s 10 0.220418 1 C s
17 0.215107 1 C pz 45 -0.122199 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.160115D+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 1.918782 3 Cl s 63 -1.542488 3 Cl s
65 -1.457523 3 Cl s 66 0.998907 3 Cl s
67 -0.475801 3 Cl s 84 -0.471834 3 Cl s
68 0.418102 3 Cl s 14 0.299377 1 C s
10 -0.195163 1 C s 15 0.188024 1 C px
center of mass
--------------
x = 0.01679335 y = -0.02847402 z = 0.05082103
moments of inertia (a.u.)
------------------
150.626223533545 103.245544295420 -184.275890515433
103.245544295420 518.081362325389 64.230013608264
-184.275890515433 64.230013608264 439.428449961047
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 -0.028378 0.671580 0.671580 -1.371538
1 0 1 0 -0.238784 0.644413 0.644413 -1.527610
1 0 0 1 0.426187 -1.150160 -1.150160 2.726507
2 2 0 0 -23.837464 -111.967238 -111.967238 200.097011
2 1 1 0 0.200064 25.030138 25.030138 -49.860212
2 1 0 1 -0.357080 -44.674582 -44.674582 88.992084
2 0 2 0 -23.158577 -20.983770 -20.983770 18.808964
2 0 1 1 -0.323927 16.623421 16.623421 -33.570770
2 0 0 2 -22.761916 -41.339986 -41.339986 59.918056
Line search:
step= 1.00 grad=-2.6D-04 hess= 9.2D-05 energy= -896.767540 mode=downhill
new step= 1.43 predicted energy= -896.767556
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 -0.40048952 -0.24636549 0.43971682
2 S 16.0000 -1.24164679 0.41607833 -0.74262864
3 Cl 17.0000 1.31881260 -0.30742884 0.54870897
4 H 1.0000 -0.85575829 -0.73032200 1.30349386
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 122.1471865343
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3326912159 -1.4693600529 2.6225408226
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 25.5
Time prior to 1st pass: 25.5
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 -896.7675467373 -1.02D+03 1.08D-04 6.67D-05 26.0
d= 0,ls=0.0,diis 2 -896.7675568169 -1.01D-05 3.39D-05 2.78D-06 26.6
d= 0,ls=0.0,diis 3 -896.7675569464 -1.30D-07 1.90D-05 2.12D-06 27.1
d= 0,ls=0.0,diis 4 -896.7675572506 -3.04D-07 4.91D-06 2.57D-07 27.7
Total DFT energy = -896.767557250568
One electron energy = -1479.750627663576
Coulomb energy = 520.180392301359
Exchange-Corr. energy = -59.344508422619
Nuclear repulsion energy = 122.147186534269
Numeric. integr. density = 40.000000059119
Total iterative time = 2.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017619D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903261D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035893D+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 0.563392 1 C s 2 0.463670 1 C s
Vector 4 Occ=2.000000D+00 E=-9.571395D+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 0.608709 3 Cl s 65 0.500615 3 Cl s
64 -0.327806 3 Cl s 63 -0.121817 3 Cl s
67 0.058061 3 Cl s 84 0.029746 3 Cl s
68 -0.027268 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.017819D+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 0.590936 2 S s 30 0.520554 2 S s
29 -0.321037 2 S s 28 -0.119634 2 S s
32 0.052887 2 S s
Vector 6 Occ=2.000000D+00 E=-7.307721D+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 1.227157 3 Cl px 72 0.329494 3 Cl px
71 0.083256 3 Cl pz 75 0.054168 3 Cl px
70 -0.046644 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.299746D+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 1.074306 3 Cl py 71 0.601912 3 Cl pz
73 0.288392 3 Cl py 74 0.161580 3 Cl pz
76 0.046493 3 Cl py 77 0.026049 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.297857D+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 1.071161 3 Cl pz 70 -0.600150 3 Cl py
74 0.287530 3 Cl pz 73 -0.161097 3 Cl py
69 -0.095481 3 Cl px 77 0.046161 3 Cl pz
76 -0.025863 3 Cl py 72 -0.025630 3 Cl px
Vector 9 Occ=2.000000D+00 E=-5.953740D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.509890 2 S pz 37 0.400908 2 S px
38 -0.285691 2 S py 36 0.271159 2 S pz
34 0.213192 2 S px 35 -0.151930 2 S py
42 0.042340 2 S pz 40 0.033250 2 S px
Vector 10 Occ=2.000000D+00 E=-5.953541D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.618734 2 S py 39 0.346673 2 S pz
35 0.328815 2 S py 36 0.184233 2 S pz
41 0.049939 2 S py 42 0.027981 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.945361D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.584889 2 S px 39 -0.349974 2 S pz
34 0.311238 2 S px 38 0.196084 2 S py
36 -0.186240 2 S pz 35 0.104347 2 S py
40 0.046459 2 S px 42 -0.027818 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.339570D-01
MO Center= 5.5D-01, -2.4D-01, 4.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.470023 3 Cl s 68 0.442227 3 Cl s
66 -0.315350 3 Cl s 6 0.282886 1 C s
65 -0.167034 3 Cl s 32 0.160588 2 S s
84 -0.142636 3 Cl s 2 -0.106161 1 C s
49 0.105955 2 S s 31 -0.093448 2 S s
Vector 13 Occ=2.000000D+00 E=-8.118827D-01
MO Center= -3.8D-01, 1.7D-02, -3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.455466 2 S s 67 -0.332395 3 Cl s
68 -0.321046 3 Cl s 33 0.266233 2 S s
31 -0.257518 2 S s 6 0.229592 1 C s
66 0.217032 3 Cl s 30 -0.150274 2 S s
10 0.139611 1 C s 14 -0.125964 1 C s
Vector 14 Occ=2.000000D+00 E=-6.243988D-01
MO Center= -2.8D-01, -2.2D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.367942 2 S s 6 -0.289837 1 C s
33 0.276729 2 S s 68 0.240122 3 Cl s
10 -0.215479 1 C s 67 0.209501 3 Cl s
31 -0.199832 2 S s 99 -0.193814 4 H s
78 0.163077 3 Cl px 9 -0.139179 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.022599D-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 0.327486 3 Cl px 7 -0.216299 1 C px
69 -0.202028 3 Cl px 99 0.171360 4 H s
68 0.168854 3 Cl s 75 0.143766 3 Cl px
9 0.136936 1 C pz 3 -0.135000 1 C px
43 -0.134068 2 S px 67 0.133454 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.483969D-01
MO Center= -6.9D-01, 2.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.327035 2 S s 32 0.285202 2 S s
45 -0.271564 2 S pz 78 -0.201950 3 Cl px
43 -0.178500 2 S px 31 -0.157657 2 S s
9 0.154839 1 C pz 44 0.152152 2 S py
7 0.149526 1 C px 42 -0.147199 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.165247D-01
MO Center= 4.2D-01, -2.0D-01, 3.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.368976 3 Cl py 70 -0.221315 3 Cl py
80 0.206730 3 Cl pz 8 0.198953 1 C py
82 0.188519 3 Cl py 44 0.172640 2 S py
76 0.159998 3 Cl py 12 0.146324 1 C py
71 -0.123998 3 Cl pz 4 0.118878 1 C py
Vector 18 Occ=2.000000D+00 E=-3.479216D-01
MO Center= 9.7D-01, -2.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.473531 3 Cl pz 83 0.297396 3 Cl pz
71 -0.284561 3 Cl pz 79 -0.265309 3 Cl py
77 0.212091 3 Cl pz 82 -0.166625 3 Cl py
70 0.159434 3 Cl py 76 -0.118830 3 Cl py
49 -0.110122 2 S s 45 0.103655 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.195457D-01
MO Center= -1.4D-01, 3.2D-02, -5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.352225 2 S py 79 -0.329662 3 Cl py
82 -0.222266 3 Cl py 45 0.197345 2 S pz
70 0.195458 3 Cl py 80 -0.184703 3 Cl pz
41 0.168781 2 S py 47 0.163953 2 S py
76 -0.145942 3 Cl py 8 0.138013 1 C py
Vector 20 Occ=2.000000D+00 E=-2.689292D-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 0.468131 2 S px 46 0.278941 2 S px
45 -0.274727 2 S pz 40 0.223505 2 S px
37 -0.156774 2 S px 48 -0.157266 2 S pz
78 0.157484 3 Cl px 44 0.153924 2 S py
42 -0.129880 2 S pz 49 0.118753 2 S s
Vector 21 Occ=0.000000D+00 E=-1.025690D-01
MO Center= -6.2D-01, 6.3D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373539 1 C py 44 -0.362250 2 S py
47 -0.322037 2 S py 8 0.292840 1 C py
16 0.224986 1 C py 13 0.209286 1 C pz
45 -0.202961 2 S pz 4 0.183205 1 C py
48 -0.180431 2 S pz 9 0.164072 1 C pz
Vector 22 Occ=0.000000D+00 E=-2.818182D-03
MO Center= -3.9D-01, -6.2D-01, 1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.695516 1 C s 101 -1.903481 4 H s
84 -1.204214 3 Cl s 49 -1.091395 2 S s
10 0.747664 1 C s 85 0.582282 3 Cl px
81 0.365746 3 Cl px 6 0.302986 1 C s
100 -0.302435 4 H s 52 -0.292149 2 S pz
Vector 23 Occ=0.000000D+00 E= 8.551565D-03
MO Center= 4.7D-01, -5.0D-01, 8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.037840 3 Cl s 14 -2.160335 1 C s
101 -2.125954 4 H s 15 -1.897249 1 C px
85 -1.328398 3 Cl px 17 0.821512 1 C pz
50 0.608389 2 S px 16 -0.460279 1 C py
49 0.396293 2 S s 68 0.276724 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.117112D-02
MO Center= -1.6D+00, 9.0D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.382632 3 Cl s 52 -0.978108 2 S pz
49 0.825320 2 S s 15 -0.815597 1 C px
85 -0.620742 3 Cl px 50 -0.588171 2 S px
14 -0.557474 1 C s 51 0.548014 2 S py
101 -0.543685 4 H s 17 0.537297 1 C pz
Vector 25 Occ=0.000000D+00 E= 4.335929D-02
MO Center= 2.3D-01, 1.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.102478 2 S s 101 -2.906486 4 H s
17 2.623995 1 C pz 84 -1.637275 3 Cl s
50 1.578615 2 S px 16 -1.470169 1 C py
15 1.415415 1 C px 85 1.100107 3 Cl px
52 0.997732 2 S pz 14 -0.797053 1 C s
Vector 26 Occ=0.000000D+00 E= 5.708001D-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 1.043652 2 S py 47 -0.634876 2 S py
52 0.584734 2 S pz 48 -0.355708 2 S pz
86 0.326325 3 Cl py 82 -0.236820 3 Cl py
16 0.222284 1 C py 87 0.182834 3 Cl pz
83 -0.132686 3 Cl pz 17 0.124537 1 C pz
Vector 27 Occ=0.000000D+00 E= 7.004553D-02
MO Center= -1.1D+00, -3.7D-02, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.991804 2 S s 14 -4.595110 1 C s
52 2.494113 2 S pz 101 -2.485349 4 H s
17 2.194745 1 C pz 51 -1.397400 2 S py
16 -1.229670 1 C py 87 -0.770250 3 Cl pz
15 0.586915 1 C px 50 0.559349 2 S px
Vector 28 Occ=0.000000D+00 E= 9.322431D-02
MO Center= -3.0D-01, -1.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.042953 1 C s 84 -4.278952 3 Cl s
15 3.173820 1 C px 101 -1.872568 4 H s
49 1.246325 2 S s 50 -1.227620 2 S px
52 0.961901 2 S pz 87 0.831196 3 Cl pz
85 0.585572 3 Cl px 51 -0.538927 2 S py
Vector 29 Occ=0.000000D+00 E= 9.358431D-02
MO Center= 2.4D-01, -2.3D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.359989 2 S py 86 -1.152610 3 Cl py
52 0.761970 2 S pz 87 -0.645790 3 Cl pz
47 -0.474451 2 S py 82 0.459184 3 Cl py
16 -0.396748 1 C py 48 -0.265825 2 S pz
83 0.257273 3 Cl pz 17 -0.222289 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.020143D-01
MO Center= 8.7D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.999731 3 Cl s 50 -1.293076 2 S px
49 -1.133269 2 S s 81 -1.084274 3 Cl px
85 1.008665 3 Cl px 10 -0.926911 1 C s
15 -0.826814 1 C px 46 0.775577 2 S px
100 0.670117 4 H s 17 -0.538789 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.140148D-01
MO Center= -1.3D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.573925 1 C py 86 -1.589526 3 Cl py
17 1.442101 1 C pz 51 -1.420690 2 S py
87 -0.890578 3 Cl pz 52 -0.795989 2 S pz
12 -0.394120 1 C py 82 0.348111 3 Cl py
13 -0.220818 1 C pz 83 0.195041 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.216847D-01
MO Center= 2.1D-01, -1.9D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453498 2 S s 15 3.425327 1 C px
17 3.281929 1 C pz 84 -2.460435 3 Cl s
101 -1.849205 4 H s 16 -1.838793 1 C py
87 -1.815310 3 Cl pz 86 1.017083 3 Cl py
50 -0.946148 2 S px 33 0.848695 2 S s
Vector 33 Occ=0.000000D+00 E= 1.286931D-01
MO Center= -6.3D-01, -3.3D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -11.749116 2 S s 14 11.386086 1 C s
101 4.866072 4 H s 17 -4.689477 1 C pz
84 -4.161765 3 Cl s 16 2.627418 1 C py
50 -2.214592 2 S px 52 -1.334137 2 S pz
85 1.152878 3 Cl px 10 1.131488 1 C s
Vector 34 Occ=0.000000D+00 E= 1.393295D-01
MO Center= -1.1D+00, -5.8D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.738399 1 C s 101 -5.935412 4 H s
49 -5.771901 2 S s 15 -3.068276 1 C px
17 1.617659 1 C pz 52 -1.393408 2 S pz
48 -1.071448 2 S pz 100 -0.974333 4 H s
16 -0.906339 1 C py 85 0.909381 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.552880D-01
MO Center= -9.2D-01, 3.5D-01, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.449730 1 C s 49 -13.359998 2 S s
84 -9.085569 3 Cl s 52 -4.052238 2 S pz
50 -3.206854 2 S px 17 -3.164777 1 C pz
85 3.035321 3 Cl px 51 2.270385 2 S py
16 1.773165 1 C py 101 1.661436 4 H s
Vector 36 Occ=0.000000D+00 E= 1.821824D-01
MO Center= -1.4D-01, -6.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.143409 2 S s 84 -9.133937 3 Cl s
17 8.995864 1 C pz 14 -8.448076 1 C s
15 6.205936 1 C px 101 -5.697093 4 H s
52 5.105334 2 S pz 16 -5.040188 1 C py
50 3.127392 2 S px 85 3.024675 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.028955D-01
MO Center= -2.4D-01, -3.7D-01, 6.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 12.284517 3 Cl s 14 -10.475431 1 C s
15 -6.181585 1 C px 49 6.101465 2 S s
17 5.608392 1 C pz 101 -5.277152 4 H s
100 -3.680773 4 H s 85 -3.468072 3 Cl px
16 -3.142270 1 C py 50 1.493990 2 S px
Vector 38 Occ=0.000000D+00 E= 3.225751D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.155908 2 S py 51 -1.541633 2 S py
48 1.207916 2 S pz 52 -0.863749 2 S pz
44 -0.709476 2 S py 45 -0.397506 2 S pz
60 -0.182242 2 S d 0 93 -0.159446 3 Cl d -2
12 -0.139752 1 C py 86 0.137126 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.314189D-01
MO Center= -8.2D-01, 5.2D-01, -9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.322846 2 S s 14 -4.112379 1 C s
17 4.066585 1 C pz 48 2.362931 2 S pz
16 -2.278422 1 C py 101 -1.952031 4 H s
100 -1.415147 4 H s 47 -1.323907 2 S py
15 1.289454 1 C px 46 1.129261 2 S px
Vector 40 Occ=0.000000D+00 E= 3.397889D-01
MO Center= -1.3D+00, 3.6D-01, -6.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.692370 2 S s 46 2.546367 2 S px
15 1.931891 1 C px 84 -1.805172 3 Cl s
50 -1.768590 2 S px 52 1.234058 2 S pz
101 -0.926738 4 H s 100 0.889837 4 H s
17 0.849291 1 C pz 43 -0.810475 2 S px
Vector 41 Occ=0.000000D+00 E= 3.612273D-01
MO Center= -6.0D-01, 1.0D-01, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.718390 2 S py 58 -0.459899 2 S d -2
48 0.402507 2 S pz 51 -0.321322 2 S py
16 -0.289099 1 C py 61 0.257673 2 S d 1
44 -0.251893 2 S py 23 -0.230160 1 C d -2
60 0.227255 2 S d 0 93 0.227916 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.792532D-01
MO Center= 1.1D-01, 3.8D-03, -6.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.716210 2 S py 51 -0.527010 2 S py
82 0.497472 3 Cl py 86 -0.472428 3 Cl py
48 0.401269 2 S pz 44 -0.375490 2 S py
16 0.356212 1 C py 52 -0.295272 2 S pz
95 -0.290415 3 Cl d 0 93 0.286528 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.872732D-01
MO Center= -1.7D-02, -1.1D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.380875 1 C px 84 -1.703947 3 Cl s
100 1.508538 4 H s 101 1.498282 4 H s
81 1.458129 3 Cl px 46 -1.428083 2 S px
17 -1.216795 1 C pz 85 -0.921141 3 Cl px
10 0.880536 1 C s 33 -0.850320 2 S s
Vector 44 Occ=0.000000D+00 E= 3.955296D-01
MO Center= -2.6D-01, 7.9D-02, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.166303 1 C s 101 -2.840069 4 H s
17 2.440007 1 C pz 84 -2.208492 3 Cl s
100 -2.141630 4 H s 85 1.458931 3 Cl px
81 -1.408927 3 Cl px 16 -1.367085 1 C py
11 -1.198075 1 C px 48 -1.056913 2 S pz
Vector 45 Occ=0.000000D+00 E= 4.189154D-01
MO Center= 2.4D-01, -2.3D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.513929 1 C pz 49 3.316952 2 S s
101 -2.928585 4 H s 100 -2.239989 4 H s
10 2.207348 1 C s 16 -1.968783 1 C py
84 1.623621 3 Cl s 87 -1.459931 3 Cl pz
48 -1.437960 2 S pz 33 -1.216211 2 S s
Vector 46 Occ=0.000000D+00 E= 4.358046D-01
MO Center= 6.9D-01, -1.6D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.154957 3 Cl py 86 -0.871259 3 Cl py
83 0.647102 3 Cl pz 87 -0.488151 3 Cl pz
79 -0.477907 3 Cl py 95 0.361052 3 Cl d 0
58 0.347833 2 S d -2 80 -0.267763 3 Cl pz
94 0.255262 3 Cl d -1 93 0.231042 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.418372D-01
MO Center= 9.7D-01, -1.8D-01, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.845921 1 C s 49 -2.428994 2 S s
81 2.224434 3 Cl px 100 -2.010448 4 H s
84 -1.753232 3 Cl s 11 1.372423 1 C px
10 1.167907 1 C s 52 -1.024619 2 S pz
68 -0.996186 3 Cl s 101 -0.926632 4 H s
Vector 48 Occ=0.000000D+00 E= 4.587724D-01
MO Center= 3.0D-01, -1.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.065878 2 S s 100 -1.769242 4 H s
17 1.354849 1 C pz 101 -1.240966 4 H s
13 1.107450 1 C pz 81 0.971117 3 Cl px
11 0.949904 1 C px 46 0.943696 2 S px
14 -0.900139 1 C s 10 0.792091 1 C s
Vector 49 Occ=0.000000D+00 E= 4.806664D-01
MO Center= 5.5D-01, -6.5D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.298528 3 Cl py 86 -0.911072 3 Cl py
47 -0.731515 2 S py 83 0.727545 3 Cl pz
79 -0.582497 3 Cl py 87 -0.510457 3 Cl pz
51 0.419574 2 S py 48 -0.409853 2 S pz
95 -0.362812 3 Cl d 0 80 -0.326364 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.859557D-01
MO Center= 4.1D-01, -2.8D-01, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.901018 2 S s 14 9.184553 1 C s
17 -4.810912 1 C pz 101 3.834887 4 H s
84 -2.931819 3 Cl s 16 2.695458 1 C py
52 -2.006631 2 S pz 50 -1.762605 2 S px
83 1.655799 3 Cl pz 51 1.124271 2 S py
Vector 51 Occ=0.000000D+00 E= 4.970646D-01
MO Center= 2.3D-01, -1.5D-01, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.962504 3 Cl py 83 0.539280 3 Cl pz
79 -0.508221 3 Cl py 86 -0.461160 3 Cl py
12 0.420747 1 C py 8 -0.410810 1 C py
51 0.389782 2 S py 16 -0.369259 1 C py
93 -0.336620 3 Cl d -2 60 0.310979 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.273115D-01
MO Center= -3.6D-01, -4.1D-01, 7.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.295318 3 Cl s 100 -3.780933 4 H s
11 -2.925129 1 C px 15 -2.068186 1 C px
81 -1.570260 3 Cl px 33 -1.279904 2 S s
10 1.025335 1 C s 13 1.006705 1 C pz
68 0.955656 3 Cl s 49 -0.908925 2 S s
Vector 53 Occ=0.000000D+00 E= 5.708588D-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 1.492523 1 C py 16 -1.263979 1 C py
13 0.836227 1 C pz 51 0.801873 2 S py
8 -0.704799 1 C py 17 -0.708181 1 C pz
86 0.694172 3 Cl py 82 -0.666804 3 Cl py
47 -0.589931 2 S py 52 0.449274 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.115731D-01
MO Center= -7.0D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.196916 2 S s 14 3.826999 1 C s
13 -3.349885 1 C pz 100 3.092393 4 H s
10 -2.498727 1 C s 49 -2.465974 2 S s
12 1.876871 1 C py 99 1.470340 4 H s
17 -1.400982 1 C pz 32 1.191862 2 S s
Vector 55 Occ=0.000000D+00 E= 6.599128D-01
MO Center= -3.6D-01, -5.4D-02, 9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061683 1 C s 49 -2.451432 2 S s
11 1.996262 1 C px 10 -1.575803 1 C s
17 -1.052484 1 C pz 52 -0.959154 2 S pz
83 -0.859531 3 Cl pz 48 0.854871 2 S pz
33 0.798503 2 S s 15 -0.777776 1 C px
Vector 56 Occ=0.000000D+00 E= 6.978059D-01
MO Center= -4.5D-01, 6.2D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.823988 2 S s 10 6.265078 1 C s
14 -6.011437 1 C s 33 -4.582469 2 S s
84 -2.816997 3 Cl s 15 2.493693 1 C px
52 2.433395 2 S pz 11 -1.646367 1 C px
99 -1.561664 4 H s 48 -1.533366 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.589143D-01
MO Center= 4.6D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.511003 1 C s 84 -5.291080 3 Cl s
10 -2.474911 1 C s 15 2.045367 1 C px
13 -1.551784 1 C pz 99 1.492910 4 H s
85 1.373357 3 Cl px 68 1.043751 3 Cl s
49 -0.951767 2 S s 6 0.940234 1 C s
Vector 58 Occ=0.000000D+00 E= 8.092916D-01
MO Center= -3.1D-01, -2.3D-01, 4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.610269 1 C py 13 0.902247 1 C pz
47 -0.709228 2 S py 82 -0.699469 3 Cl py
106 -0.702559 4 H py 16 -0.504493 1 C py
51 0.506011 2 S py 93 0.468368 3 Cl d -2
48 -0.397357 2 S pz 83 -0.391906 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 8.267421D-01
MO Center= -2.2D-01, -1.4D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.280282 2 S s 14 -3.774545 1 C s
10 3.200152 1 C s 13 -3.045352 1 C pz
33 -2.994682 2 S s 17 2.381601 1 C pz
101 -1.812643 4 H s 99 1.750762 4 H s
12 1.706275 1 C py 84 1.669632 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.057951D-01
MO Center= -9.3D-01, 1.9D-01, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.166781 2 S s 14 -4.071518 1 C s
17 2.441275 1 C pz 15 1.369812 1 C px
16 -1.367795 1 C py 32 -1.316337 2 S s
33 1.166195 2 S s 6 -1.109141 1 C s
11 -1.092800 1 C px 10 0.911724 1 C s
Vector 61 Occ=0.000000D+00 E= 9.690928D-01
MO Center= 5.3D-02, -3.0D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.189102 3 Cl s 10 -2.131097 1 C s
15 -1.752178 1 C px 49 -1.567119 2 S s
99 1.529348 4 H s 11 -1.471528 1 C px
85 -1.361181 3 Cl px 67 1.298191 3 Cl s
13 -0.873884 1 C pz 14 -0.789691 1 C s
Vector 62 Occ=0.000000D+00 E= 1.016732D+00
MO Center= -3.3D-01, -2.4D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.204322 1 C d -2 26 -0.674754 1 C d 1
93 0.559415 3 Cl d -2 106 0.523028 4 H py
60 0.451951 2 S d 0 82 -0.424457 3 Cl py
59 0.319527 2 S d -1 96 -0.313427 3 Cl d 1
107 0.293043 4 H pz 44 0.271036 2 S py
Vector 63 Occ=0.000000D+00 E= 1.065560D+00
MO Center= -7.7D-01, -1.9D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.283053 2 S s 10 -4.546812 1 C s
11 2.886410 1 C px 13 2.456160 1 C pz
48 1.689488 2 S pz 12 -1.376137 1 C py
45 1.328756 2 S pz 99 1.274045 4 H s
105 -1.075541 4 H px 100 -1.069496 4 H s
Vector 64 Occ=0.000000D+00 E= 1.083493D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.171629 1 C d 0 106 -1.165121 4 H py
24 0.828344 1 C d -1 27 0.676440 1 C d 2
107 -0.652799 4 H pz 58 0.422319 2 S d -2
44 0.368595 2 S py 60 0.334312 2 S d 0
59 0.236348 2 S d -1 61 -0.236625 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.209876D+00
MO Center= 1.0D+00, -2.9D-01, 5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.924177 3 Cl s 84 -4.003195 3 Cl s
11 -3.452977 1 C px 10 -2.970403 1 C s
14 2.594558 1 C s 67 -2.552814 3 Cl s
81 -2.504755 3 Cl px 49 2.410451 2 S s
85 1.971111 3 Cl px 15 1.782224 1 C px
Vector 66 Occ=0.000000D+00 E= 1.301176D+00
MO Center= -6.3D-01, -2.9D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.229226 1 C s 68 -2.646057 3 Cl s
100 -2.365596 4 H s 49 2.298805 2 S s
17 1.874676 1 C pz 27 1.752814 1 C d 2
14 -1.693528 1 C s 84 1.600162 3 Cl s
101 -1.484356 4 H s 33 -1.396935 2 S s
Vector 67 Occ=0.000000D+00 E= 1.363929D+00
MO Center= -2.5D-01, -3.5D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.990722 2 S s 10 4.599166 1 C s
14 -4.484372 1 C s 33 -3.784879 2 S s
13 -2.553167 1 C pz 45 -2.254387 2 S pz
26 -2.004385 1 C d 1 17 1.921843 1 C pz
43 -1.696272 2 S px 12 1.430488 1 C py
Vector 68 Occ=0.000000D+00 E= 1.447522D+00
MO Center= -8.1D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380051 1 C s 99 -4.641917 4 H s
100 -2.905837 4 H s 14 -2.708406 1 C s
107 2.186334 4 H pz 13 1.811776 1 C pz
105 -1.703296 4 H px 24 -1.513929 1 C d -1
84 1.447176 3 Cl s 49 1.438259 2 S s
Vector 69 Occ=0.000000D+00 E= 1.690969D+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 1.819177 2 S py 41 -1.578029 2 S py
47 -1.179806 2 S py 45 1.019247 2 S pz
42 -0.884137 2 S pz 48 -0.661022 2 S pz
51 0.615672 2 S py 38 0.363046 2 S py
52 0.344950 2 S pz 39 0.203407 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.744661D+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 2.067776 2 S px 49 -1.579636 2 S s
40 -1.537751 2 S px 46 -1.175939 2 S px
14 0.900010 1 C s 101 0.871871 4 H s
45 -0.845011 2 S pz 42 0.828511 2 S pz
17 -0.763319 1 C pz 10 -0.752011 1 C s
Vector 71 Occ=0.000000D+00 E= 1.934086D+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 -3.407278 2 S s 10 3.317828 1 C s
49 3.157420 2 S s 14 -3.076241 1 C s
45 -2.682524 2 S pz 43 -1.844186 2 S px
13 -1.768593 1 C pz 44 1.502962 2 S py
42 1.362504 2 S pz 11 -1.316555 1 C px
Vector 72 Occ=0.000000D+00 E= 2.154896D+00
MO Center= -1.1D+00, 3.7D-01, -6.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.812575 2 S d -2 58 -0.528190 2 S d -2
56 -0.455271 2 S d 1 79 0.433018 3 Cl py
76 -0.427454 3 Cl py 55 -0.391110 2 S d 0
61 0.295935 2 S d 1 82 -0.282886 3 Cl py
54 -0.276509 2 S d -1 80 0.242611 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.165317D+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 1.436193 1 C s 84 -1.096634 3 Cl s
57 -0.819372 2 S d 2 54 0.563832 2 S d -1
62 0.534907 2 S d 2 59 -0.389570 2 S d -1
56 -0.371174 2 S d 1 15 0.365226 1 C px
85 0.351257 3 Cl px 10 -0.331357 1 C s
Vector 74 Occ=0.000000D+00 E= 2.252057D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.727154 2 S d 0 60 -0.657560 2 S d 0
54 0.514092 2 S d -1 59 -0.464887 2 S d -1
53 0.442357 2 S d -2 57 0.419824 2 S d 2
58 -0.408884 2 S d -2 62 -0.379644 2 S d 2
12 0.365330 1 C py 79 0.261636 3 Cl py
Vector 75 Occ=0.000000D+00 E= 2.255540D+00
MO Center= -1.1D-01, 8.8D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.603181 2 S s 10 -1.140068 1 C s
80 1.062917 3 Cl pz 77 -1.004503 3 Cl pz
13 0.988296 1 C pz 61 -0.820027 2 S d 1
83 -0.741081 3 Cl pz 45 0.712424 2 S pz
84 0.702109 3 Cl s 56 0.688712 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.267058D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.784835 3 Cl py 76 1.644894 3 Cl py
82 1.018402 3 Cl py 80 -1.000008 3 Cl pz
77 0.921603 3 Cl pz 70 -0.644980 3 Cl py
83 0.570591 3 Cl pz 86 -0.496508 3 Cl py
71 -0.361370 3 Cl pz 53 0.278016 2 S d -2
Vector 77 Occ=0.000000D+00 E= 2.299389D+00
MO Center= -3.6D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.476576 2 S s 10 1.460880 1 C s
84 0.996429 3 Cl s 11 -0.900131 1 C px
45 -0.886342 2 S pz 100 -0.859673 4 H s
78 0.842992 3 Cl px 80 -0.779221 3 Cl pz
75 -0.732786 3 Cl px 59 0.710089 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.368790D+00
MO Center= 7.8D-01, -1.1D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.282347 1 C s 49 -2.830918 2 S s
10 -1.979496 1 C s 33 1.682242 2 S s
11 1.004679 1 C px 80 -0.995619 3 Cl pz
17 -0.915596 1 C pz 45 0.916679 2 S pz
84 -0.914591 3 Cl s 77 0.858935 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.371623D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809715 3 Cl d 0 89 0.572455 3 Cl d -1
95 -0.531650 3 Cl d 0 92 0.467489 3 Cl d 2
94 -0.375868 3 Cl d -1 97 -0.306949 3 Cl d 2
44 0.169263 2 S py 25 0.138179 1 C d 0
24 0.097691 1 C d -1 106 -0.097855 4 H py
Vector 80 Occ=0.000000D+00 E= 2.398907D+00
MO Center= 7.9D-01, -1.8D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.415973 2 S s 78 1.038443 3 Cl px
14 -0.846575 1 C s 75 -0.816069 3 Cl px
11 0.762233 1 C px 10 -0.705932 1 C s
45 0.681552 2 S pz 89 -0.623144 3 Cl d -1
68 -0.566523 3 Cl s 84 0.526112 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.452853D+00
MO Center= 8.8D-01, -1.7D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.892665 3 Cl s 14 -1.495215 1 C s
78 1.286492 3 Cl px 10 1.153265 1 C s
33 -1.124886 2 S s 15 -0.986218 1 C px
75 -0.982010 3 Cl px 81 -0.730784 3 Cl px
68 -0.676831 3 Cl s 43 -0.618453 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492740D+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 0.962082 3 Cl d -2 93 -0.831498 3 Cl d -2
91 -0.539035 3 Cl d 1 12 -0.463608 1 C py
96 0.465871 3 Cl d 1 23 -0.281400 1 C d -2
13 -0.259750 1 C pz 82 0.239853 3 Cl py
26 0.157663 1 C d 1 83 0.134385 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586506D+00
MO Center= 6.3D-01, -2.8D-01, 5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.003449 2 S s 10 -2.695446 1 C s
14 1.908901 1 C s 99 1.520150 4 H s
11 1.353388 1 C px 45 1.335774 2 S pz
13 1.305908 1 C pz 43 0.963067 2 S px
100 -0.781616 4 H s 91 0.762345 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700262D+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 1.422210 1 C py 4 -1.142468 1 C py
12 -0.802587 1 C py 9 0.796835 1 C pz
5 -0.640102 1 C pz 16 0.505519 1 C py
13 -0.449673 1 C pz 51 -0.332223 2 S py
17 0.283233 1 C pz 47 0.273625 2 S py
Vector 85 Occ=0.000000D+00 E= 2.740013D+00
MO Center= 1.2D-01, -3.3D-01, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.844989 4 H s 13 -1.769753 1 C pz
68 -1.753327 3 Cl s 11 1.557920 1 C px
33 -1.431175 2 S s 78 1.157592 3 Cl px
14 1.100430 1 C s 10 0.993444 1 C s
12 0.991556 1 C py 98 -0.993346 4 H s
Vector 86 Occ=0.000000D+00 E= 2.797780D+00
MO Center= 6.1D-03, -4.4D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.055485 1 C s 14 -4.355409 1 C s
99 -3.858573 4 H s 68 -2.533677 3 Cl s
49 2.001549 2 S s 78 1.867764 3 Cl px
107 1.145458 4 H pz 98 1.109663 4 H s
13 1.081617 1 C pz 75 -1.044234 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.188820D+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 0.680524 1 C d 0 25 -0.502247 1 C d 0
19 0.481122 1 C d -1 18 -0.434105 1 C d -2
22 0.392901 1 C d 2 103 0.386280 4 H py
24 -0.355079 1 C d -1 12 0.306049 1 C py
27 -0.289970 1 C d 2 23 0.265721 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.206641D+00
MO Center= -4.5D-01, -3.6D-01, 6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.711434 4 H s 10 -1.789894 1 C s
7 1.122092 1 C px 33 1.059184 2 S s
24 0.934617 1 C d -1 100 -0.882467 4 H s
17 0.842387 1 C pz 101 -0.842159 4 H s
84 0.772915 3 Cl s 25 -0.721226 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.296520D+00
MO Center= -2.4D-01, -2.8D-01, 5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.788827 3 Cl s 78 -2.202450 3 Cl px
7 -2.124224 1 C px 11 -1.348395 1 C px
10 -1.264837 1 C s 3 1.205582 1 C px
27 -1.132098 1 C d 2 75 0.926681 3 Cl px
25 0.866283 1 C d 0 97 0.801049 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.306256D+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 0.897439 1 C d -2 23 -0.655764 1 C d -2
21 -0.502816 1 C d 1 20 0.404413 1 C d 0
26 0.367410 1 C d 1 25 -0.339086 1 C d 0
19 0.285916 1 C d -1 24 -0.239731 1 C d -1
22 0.233486 1 C d 2 82 0.196935 3 Cl py
Vector 91 Occ=0.000000D+00 E= 3.429148D+00
MO Center= -4.9D-01, -2.4D-01, 4.3D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.363172 4 H s 9 2.189624 1 C pz
10 1.776618 1 C s 8 -1.226802 1 C py
107 1.222113 4 H pz 5 -1.013346 1 C pz
100 -0.994249 4 H s 49 0.830770 2 S s
14 -0.748910 1 C s 106 -0.684725 4 H py
Vector 92 Occ=0.000000D+00 E= 3.466895D+00
MO Center= -3.5D-01, -2.7D-01, 4.8D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.614554 1 C d 1 33 1.534652 2 S s
9 1.511148 1 C pz 99 -1.334130 4 H s
45 1.045872 2 S pz 10 -1.025097 1 C s
23 0.904600 1 C d -2 8 -0.846665 1 C py
13 0.718689 1 C pz 5 -0.706014 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.539813D+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 1.849834 1 C s 14 -1.597389 1 C s
49 1.318542 2 S s 33 -1.222479 2 S s
25 0.852549 1 C d 0 99 -0.719634 4 H s
22 0.712240 1 C d 2 24 -0.706928 1 C d -1
13 -0.691922 1 C pz 20 -0.643090 1 C d 0
Vector 94 Occ=0.000000D+00 E= 3.918283D+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 1.030119 4 H py 106 -0.843124 4 H py
104 0.577154 4 H pz 107 -0.472385 4 H pz
12 0.383860 1 C py 20 -0.323491 1 C d 0
25 0.297611 1 C d 0 19 -0.228705 1 C d -1
13 0.215069 1 C pz 24 0.210408 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.003234D+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 1.110403 4 H px 105 -1.115852 4 H px
11 0.988419 1 C px 33 0.992308 2 S s
49 0.872880 2 S s 84 -0.680443 3 Cl s
13 0.642365 1 C pz 104 0.443474 4 H pz
15 0.417333 1 C px 107 -0.389759 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.726208D+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 1.753773 1 C s 100 -1.354852 4 H s
104 -1.021813 4 H pz 9 -0.643842 1 C pz
103 0.572501 4 H py 84 0.562404 3 Cl s
107 0.540132 4 H pz 102 0.520352 4 H px
19 0.502300 1 C d -1 21 -0.460460 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.971630D+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 3.031128 2 S s 30 -2.556637 2 S s
32 -1.936029 2 S s 49 1.780962 2 S s
14 -1.575393 1 C s 10 1.181389 1 C s
17 1.013490 1 C pz 45 -0.672235 2 S pz
16 -0.567838 1 C py 43 -0.485075 2 S px
Vector 98 Occ=0.000000D+00 E= 9.808783D+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 3.202263 3 Cl s 65 -2.678126 3 Cl s
67 -2.094123 3 Cl s 84 -2.041288 3 Cl s
68 1.849397 3 Cl s 14 1.330269 1 C s
10 -0.896443 1 C s 15 0.798148 1 C px
85 0.789816 3 Cl px 49 0.538022 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738123D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.199789 2 S py 35 -1.057812 2 S py
41 -0.827753 2 S py 39 0.672218 2 S pz
36 -0.592671 2 S pz 44 0.522059 2 S py
42 -0.463773 2 S pz 47 -0.298531 2 S py
45 0.292499 2 S pz 48 -0.167261 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741906D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.133444 2 S px 34 -0.996773 2 S px
40 -0.793909 2 S px 39 -0.685276 2 S pz
36 0.602630 2 S pz 43 0.536517 2 S px
42 0.479964 2 S pz 38 0.383947 2 S py
35 -0.337642 2 S py 45 -0.312590 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767518D+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 1.189031 1 C s 14 -1.164080 1 C s
33 -1.106532 2 S s 49 1.080016 2 S s
39 -1.011179 2 S pz 36 0.872358 2 S pz
45 -0.838614 2 S pz 37 -0.802810 2 S px
42 0.804155 2 S pz 34 0.692708 2 S px
Vector 102 Occ=0.000000D+00 E= 2.364925D+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 -2.199824 1 C s 1 2.024818 1 C s
99 -0.660993 4 H s 6 0.654255 1 C s
49 -0.531958 2 S s 14 0.454577 1 C s
72 -0.269159 3 Cl px 69 -0.260421 3 Cl px
17 -0.251402 1 C pz 107 0.225503 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587332D+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 3.003805 3 Cl py 70 2.975611 3 Cl py
76 -2.114715 3 Cl py 74 1.682970 3 Cl pz
71 1.667174 3 Cl pz 77 -1.184831 3 Cl pz
79 1.107242 3 Cl py 80 0.620365 3 Cl pz
82 -0.525555 3 Cl py 83 -0.294458 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603125D+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 2.999535 3 Cl pz 71 2.975686 3 Cl pz
77 -2.137896 3 Cl pz 73 -1.680579 3 Cl py
70 -1.667216 3 Cl py 76 1.197820 3 Cl py
80 1.167463 3 Cl pz 49 0.788386 2 S s
79 -0.654106 3 Cl py 14 -0.621991 1 C s
Vector 105 Occ=0.000000D+00 E= 2.703742D+01
MO Center= 1.3D+00, -3.1D-01, 5.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.526818 3 Cl px 72 3.521212 3 Cl px
75 -2.731901 3 Cl px 78 1.982306 3 Cl px
10 1.629417 1 C s 68 -1.393456 3 Cl s
14 -1.282080 1 C s 84 0.818554 3 Cl s
11 0.749984 1 C px 49 0.529373 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893307D+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 1.880776 2 S s 28 -1.538681 2 S s
30 -1.365812 2 S s 31 0.913024 2 S s
32 -0.416851 2 S s 49 0.373641 2 S s
14 -0.334794 1 C s 10 0.222798 1 C s
17 0.217313 1 C pz 45 -0.122994 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.160111D+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 1.918773 3 Cl s 63 -1.542486 3 Cl s
65 -1.457475 3 Cl s 66 0.998816 3 Cl s
67 -0.475692 3 Cl s 84 -0.470836 3 Cl s
68 0.418044 3 Cl s 14 0.298046 1 C s
10 -0.196457 1 C s 15 0.187622 1 C px
center of mass
--------------
x = 0.01775148 y = -0.02694515 z = 0.04809226
moments of inertia (a.u.)
------------------
150.811343979847 103.099169396058 -184.014635519011
103.099169396058 517.477856488717 64.308952527038
-184.014635519011 64.308952527038 438.728278887329
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 -0.035866 0.648412 0.648412 -1.332691
1 0 1 0 -0.237121 0.616120 0.616120 -1.469360
1 0 0 1 0.423219 -1.099661 -1.099661 2.622541
2 2 0 0 -23.851373 -111.789062 -111.789062 199.726752
2 1 1 0 0.203659 24.994781 24.994781 -49.785903
2 1 0 1 -0.363498 -44.611476 -44.611476 88.859454
2 0 2 0 -23.156191 -20.995344 -20.995344 18.834497
2 0 1 1 -0.331474 16.642434 16.642434 -33.616342
2 0 0 2 -22.750289 -41.374842 -41.374842 59.999396
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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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=pbe0 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 -0.756815 -0.465563 0.830944 0.004529 0.001112 -0.001986
2 S -2.346372 0.786274 -1.403365 -0.000263 -0.000294 0.000525
3 Cl 2.492194 -0.580956 1.036910 -0.002166 0.000161 -0.000287
4 H -1.617149 -1.380108 2.463246 -0.002099 -0.000979 0.001748
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.23 |
----------------------------------------
| WALL | 0.00 | 4.23 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -896.76755725 -1.9D-04 0.00270 0.00104 0.01183 0.02576 32.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.59509 -0.00037
2 Stretch 1 3 1.72384 -0.00218
3 Stretch 1 4 1.08977 0.00270
4 Bend 2 1 3 125.98203 0.00019
5 Bend 2 1 4 123.48036 -0.00068
6 Bend 3 1 4 110.53761 0.00049
7 Torsion 2 1 3 4 179.99991 -0.00000
8 Torsion 2 1 4 3 -179.99992 0.00000
9 Torsion 3 1 2 4 -179.99990 0.00000
10 Torsion 2 4 1 3 179.99992 -0.00000
11 Torsion 3 2 1 4 179.99990 -0.00000
12 Torsion 2 3 1 4 -179.99991 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=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 32.9
Time prior to 1st pass: 32.9
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 -896.7675778520 -1.02D+03 1.21D-04 7.19D-05 33.5
d= 0,ls=0.0,diis 2 -896.7675899320 -1.21D-05 3.52D-05 2.26D-06 34.0
d= 0,ls=0.0,diis 3 -896.7675897273 2.05D-07 1.84D-05 3.99D-06 34.6
d= 0,ls=0.0,diis 4 -896.7675903621 -6.35D-07 3.85D-06 2.96D-07 35.2
Total DFT energy = -896.767590362054
One electron energy = -1479.610003633036
Coulomb energy = 520.111492677423
Exchange-Corr. energy = -59.344131883522
Nuclear repulsion energy = 122.075052477081
Numeric. integr. density = 40.000000061299
Total iterative time = 2.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017613D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903303D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035905D+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 0.563392 1 C s 2 0.463667 1 C s
Vector 4 Occ=2.000000D+00 E=-9.570769D+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 0.608715 3 Cl s 65 0.500616 3 Cl s
64 -0.327806 3 Cl s 63 -0.121817 3 Cl s
67 0.058048 3 Cl s 84 0.029643 3 Cl s
68 -0.027248 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.018234D+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 0.590930 2 S s 30 0.520556 2 S s
29 -0.321037 2 S s 28 -0.119634 2 S s
32 0.052908 2 S s
Vector 6 Occ=2.000000D+00 E=-7.307092D+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 1.227122 3 Cl px 72 0.329484 3 Cl px
71 0.083702 3 Cl pz 75 0.054160 3 Cl px
70 -0.046894 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.299123D+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 1.074308 3 Cl py 71 0.601913 3 Cl pz
73 0.288393 3 Cl py 74 0.161581 3 Cl pz
76 0.046490 3 Cl py 77 0.026047 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.297242D+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 1.071127 3 Cl pz 70 -0.600131 3 Cl py
74 0.287522 3 Cl pz 73 -0.161093 3 Cl py
69 -0.095992 3 Cl px 77 0.046157 3 Cl pz
72 -0.025767 3 Cl px 76 -0.025861 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.954153D+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 0.511148 2 S pz 37 0.398797 2 S px
38 -0.286395 2 S py 36 0.271828 2 S pz
34 0.212070 2 S px 35 -0.152304 2 S py
42 0.042444 2 S pz 40 0.033076 2 S px
Vector 10 Occ=2.000000D+00 E=-5.953951D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.618735 2 S py 39 0.346672 2 S pz
35 0.328816 2 S py 36 0.184233 2 S pz
41 0.049939 2 S py 42 0.027980 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.945781D+00
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.586332 2 S px 39 -0.348133 2 S pz
34 0.312006 2 S px 38 0.195052 2 S py
36 -0.185260 2 S pz 35 0.103798 2 S py
40 0.046574 2 S px 42 -0.027670 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.329231D-01
MO Center= 5.4D-01, -2.4D-01, 4.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.468789 3 Cl s 68 0.441178 3 Cl s
66 -0.314536 3 Cl s 6 0.283453 1 C s
65 -0.166612 3 Cl s 32 0.162711 2 S s
84 -0.141720 3 Cl s 49 0.107345 2 S s
2 -0.106379 1 C s 31 -0.094632 2 S s
Vector 13 Occ=2.000000D+00 E=-8.120056D-01
MO Center= -3.8D-01, 1.6D-02, -2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.454880 2 S s 67 -0.334475 3 Cl s
68 -0.323082 3 Cl s 33 0.265713 2 S s
31 -0.257162 2 S s 6 0.228669 1 C s
66 0.218452 3 Cl s 30 -0.150076 2 S s
10 0.139443 1 C s 14 -0.126017 1 C s
Vector 14 Occ=2.000000D+00 E=-6.250992D-01
MO Center= -2.9D-01, -2.2D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.367305 2 S s 6 -0.289762 1 C s
33 0.276046 2 S s 68 0.238967 3 Cl s
10 -0.215220 1 C s 67 0.208965 3 Cl s
31 -0.199487 2 S s 99 -0.194772 4 H s
78 0.160877 3 Cl px 9 -0.139897 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.016350D-01
MO Center= 2.4D-01, -2.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.326679 3 Cl px 7 -0.215354 1 C px
69 -0.201428 3 Cl px 99 0.170597 4 H s
68 0.168403 3 Cl s 75 0.143269 3 Cl px
9 0.137652 1 C pz 43 -0.136197 2 S px
3 -0.134264 1 C px 67 0.133293 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.484735D-01
MO Center= -6.8D-01, 2.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326640 2 S s 32 0.284561 2 S s
45 -0.273000 2 S pz 78 -0.204241 3 Cl px
43 -0.176208 2 S px 31 -0.157282 2 S s
9 0.154236 1 C pz 44 0.152956 2 S py
7 0.151097 1 C px 42 -0.148050 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.159038D-01
MO Center= 4.1D-01, -1.9D-01, 3.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.367622 3 Cl py 70 -0.220487 3 Cl py
80 0.205971 3 Cl pz 8 0.199276 1 C py
82 0.188096 3 Cl py 44 0.174336 2 S py
76 0.159385 3 Cl py 12 0.146877 1 C py
71 -0.123534 3 Cl pz 4 0.119114 1 C py
Vector 18 Occ=2.000000D+00 E=-3.477518D-01
MO Center= 9.7D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.474180 3 Cl pz 83 0.297852 3 Cl pz
71 -0.284970 3 Cl pz 79 -0.265673 3 Cl py
77 0.212360 3 Cl pz 82 -0.166880 3 Cl py
70 0.159663 3 Cl py 76 -0.118981 3 Cl py
49 -0.110255 2 S s 45 0.103070 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.197117D-01
MO Center= -1.3D-01, 3.0D-02, -5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.351401 2 S py 79 -0.331165 3 Cl py
82 -0.223015 3 Cl py 45 0.196883 2 S pz
70 0.196382 3 Cl py 80 -0.185545 3 Cl pz
41 0.168397 2 S py 47 0.163590 2 S py
76 -0.146596 3 Cl py 8 0.137372 1 C py
Vector 20 Occ=2.000000D+00 E=-2.693076D-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 0.469267 2 S px 46 0.279151 2 S px
45 -0.272807 2 S pz 40 0.224179 2 S px
78 0.158979 3 Cl px 37 -0.157226 2 S px
48 -0.156048 2 S pz 44 0.152849 2 S py
42 -0.128789 2 S pz 49 0.117142 2 S s
Vector 21 Occ=0.000000D+00 E=-1.028027D-01
MO Center= -6.3D-01, 6.3D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373331 1 C py 44 -0.362400 2 S py
47 -0.322082 2 S py 8 0.292869 1 C py
16 0.224345 1 C py 13 0.209170 1 C pz
45 -0.203045 2 S pz 4 0.183256 1 C py
48 -0.180456 2 S pz 9 0.164089 1 C pz
Vector 22 Occ=0.000000D+00 E=-3.067601D-03
MO Center= -3.4D-01, -6.0D-01, 1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.723698 1 C s 101 -1.848103 4 H s
84 -1.267035 3 Cl s 49 -1.095166 2 S s
10 0.751202 1 C s 85 0.606680 3 Cl px
81 0.371434 3 Cl px 6 0.305737 1 C s
50 -0.295531 2 S px 100 -0.296394 4 H s
Vector 23 Occ=0.000000D+00 E= 8.354253D-03
MO Center= 4.1D-01, -5.2D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.956158 3 Cl s 101 -2.188337 4 H s
14 -2.002165 1 C s 15 -1.870333 1 C px
85 -1.295160 3 Cl px 17 0.831184 1 C pz
50 0.599519 2 S px 16 -0.465698 1 C py
49 0.372525 2 S s 68 0.273297 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.098943D-02
MO Center= -1.6D+00, 9.1D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.312585 3 Cl s 49 1.019287 2 S s
52 -0.947071 2 S pz 15 -0.766615 1 C px
101 -0.651447 4 H s 17 0.627877 1 C pz
85 -0.575801 3 Cl px 14 -0.544102 1 C s
50 -0.535911 2 S px 51 0.530624 2 S py
Vector 25 Occ=0.000000D+00 E= 4.343027D-02
MO Center= 2.2D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.078535 2 S s 101 -2.900956 4 H s
17 2.612023 1 C pz 84 -1.703969 3 Cl s
50 1.594257 2 S px 16 -1.463461 1 C py
15 1.453881 1 C px 85 1.133829 3 Cl px
52 1.031827 2 S pz 14 -0.745210 1 C s
Vector 26 Occ=0.000000D+00 E= 5.707331D-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 1.046498 2 S py 47 -0.635359 2 S py
52 0.586329 2 S pz 48 -0.355978 2 S pz
86 0.323484 3 Cl py 82 -0.235864 3 Cl py
16 0.221653 1 C py 87 0.181242 3 Cl pz
83 -0.132150 3 Cl pz 17 0.124184 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.985233D-02
MO Center= -1.2D+00, -3.7D-02, 6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.056272 2 S s 14 -4.622359 1 C s
101 -2.520539 4 H s 52 2.505308 2 S pz
17 2.225002 1 C pz 51 -1.403673 2 S py
16 -1.246623 1 C py 87 -0.765694 3 Cl pz
15 0.593643 1 C px 50 0.564503 2 S px
Vector 28 Occ=0.000000D+00 E= 9.331062D-02
MO Center= -3.0D-01, -1.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.043452 1 C s 84 -4.253861 3 Cl s
15 3.170172 1 C px 101 -1.867461 4 H s
50 -1.241266 2 S px 49 1.220582 2 S s
52 0.951147 2 S pz 87 0.834756 3 Cl pz
85 0.598521 3 Cl px 51 -0.532903 2 S py
Vector 29 Occ=0.000000D+00 E= 9.365355D-02
MO Center= 2.5D-01, -2.4D-02, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.360117 2 S py 86 -1.150932 3 Cl py
52 0.762043 2 S pz 87 -0.644849 3 Cl pz
47 -0.473169 2 S py 82 0.459909 3 Cl py
16 -0.402574 1 C py 48 -0.265107 2 S pz
83 0.257679 3 Cl pz 17 -0.225553 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.018460D-01
MO Center= 8.9D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.999432 3 Cl s 50 -1.287875 2 S px
49 -1.189319 2 S s 81 -1.080232 3 Cl px
85 1.015458 3 Cl px 10 -0.905566 1 C s
15 -0.847772 1 C px 46 0.770894 2 S px
100 0.662105 4 H s 17 -0.558649 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.139750D-01
MO Center= -1.2D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.567592 1 C py 86 -1.586305 3 Cl py
17 1.438555 1 C pz 51 -1.417277 2 S py
87 -0.888774 3 Cl pz 52 -0.794077 2 S pz
12 -0.393531 1 C py 82 0.348144 3 Cl py
13 -0.220487 1 C pz 83 0.195059 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.215329D-01
MO Center= 1.4D-01, -2.0D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.900624 2 S s 17 3.437401 1 C pz
15 3.386290 1 C px 84 -2.284857 3 Cl s
101 -2.004879 4 H s 16 -1.925901 1 C py
87 -1.793962 3 Cl pz 14 -1.160139 1 C s
86 1.005122 3 Cl py 33 0.882905 2 S s
Vector 33 Occ=0.000000D+00 E= 1.285100D-01
MO Center= -5.6D-01, -2.8D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.541845 1 C s 49 -11.558218 2 S s
101 4.622963 4 H s 17 -4.470338 1 C pz
84 -4.258814 3 Cl s 16 2.504639 1 C py
50 -2.222791 2 S px 52 -1.300713 2 S pz
15 1.170789 1 C px 85 1.170903 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.393083D-01
MO Center= -1.1D+00, -6.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.403729 1 C s 101 -6.134864 4 H s
49 -5.300064 2 S s 15 -3.021631 1 C px
17 1.826879 1 C pz 52 -1.330812 2 S pz
48 -1.037848 2 S pz 16 -1.023561 1 C py
100 -0.965720 4 H s 85 0.888680 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.553879D-01
MO Center= -9.3D-01, 3.5D-01, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.523802 1 C s 49 -13.564853 2 S s
84 -9.082084 3 Cl s 52 -4.092581 2 S pz
17 -3.286780 1 C pz 50 -3.230152 2 S px
85 3.035125 3 Cl px 51 2.292989 2 S py
16 1.841520 1 C py 101 1.777675 4 H s
Vector 36 Occ=0.000000D+00 E= 1.822257D-01
MO Center= -1.3D-01, -6.2D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.110350 2 S s 84 -9.304794 3 Cl s
17 8.953489 1 C pz 14 -8.329816 1 C s
15 6.302408 1 C px 101 -5.642597 4 H s
52 5.104882 2 S pz 16 -5.016447 1 C py
50 3.088684 2 S px 85 3.074785 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.033204D-01
MO Center= -2.5D-01, -3.7D-01, 6.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.934347 3 Cl s 14 -10.346665 1 C s
49 6.353633 2 S s 15 -5.977075 1 C px
17 5.720243 1 C pz 101 -5.334346 4 H s
100 -3.725201 4 H s 85 -3.385764 3 Cl px
16 -3.204938 1 C py 50 1.493659 2 S px
Vector 38 Occ=0.000000D+00 E= 3.224044D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.155703 2 S py 51 -1.541228 2 S py
48 1.207800 2 S pz 52 -0.863521 2 S pz
44 -0.709376 2 S py 45 -0.397450 2 S pz
60 -0.182415 2 S d 0 93 -0.159159 3 Cl d -2
12 -0.139182 1 C py 86 0.136509 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.312674D-01
MO Center= -8.2D-01, 5.2D-01, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.334484 2 S s 14 -4.094270 1 C s
17 4.052897 1 C pz 48 2.368750 2 S pz
16 -2.270753 1 C py 101 -1.942683 4 H s
100 -1.388653 4 H s 15 1.328345 1 C px
47 -1.327166 2 S py 46 1.108782 2 S px
Vector 40 Occ=0.000000D+00 E= 3.396507D-01
MO Center= -1.3D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.670114 2 S s 46 2.552833 2 S px
15 1.919509 1 C px 84 -1.787098 3 Cl s
50 -1.775925 2 S px 52 1.220174 2 S pz
101 -0.909826 4 H s 100 0.897293 4 H s
17 0.835357 1 C pz 43 -0.812806 2 S px
Vector 41 Occ=0.000000D+00 E= 3.611509D-01
MO Center= -6.1D-01, 1.0D-01, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.719183 2 S py 58 -0.462103 2 S d -2
48 0.402950 2 S pz 51 -0.323920 2 S py
16 -0.286284 1 C py 61 0.258908 2 S d 1
44 -0.252008 2 S py 23 -0.230510 1 C d -2
60 0.226857 2 S d 0 93 0.227924 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.795095D-01
MO Center= 9.5D-02, 5.6D-03, -1.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.719279 2 S py 51 -0.529820 2 S py
82 0.492785 3 Cl py 86 -0.468810 3 Cl py
48 0.402990 2 S pz 44 -0.376027 2 S py
16 0.356941 1 C py 52 -0.296847 2 S pz
95 -0.289288 3 Cl d 0 93 0.285855 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.875764D-01
MO Center= -4.8D-02, -1.0D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.381143 1 C px 84 -1.737156 3 Cl s
100 1.521007 4 H s 101 1.502292 4 H s
81 1.443808 3 Cl px 46 -1.420229 2 S px
17 -1.233694 1 C pz 85 -0.896603 3 Cl px
10 0.869835 1 C s 33 -0.842517 2 S s
Vector 44 Occ=0.000000D+00 E= 3.951932D-01
MO Center= -2.4D-01, 7.6D-02, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.167008 1 C s 101 -2.905549 4 H s
17 2.509560 1 C pz 84 -2.232327 3 Cl s
100 -2.190448 4 H s 85 1.483808 3 Cl px
81 -1.422894 3 Cl px 16 -1.406054 1 C py
11 -1.188648 1 C px 49 1.076163 2 S s
Vector 45 Occ=0.000000D+00 E= 4.187570D-01
MO Center= 2.6D-01, -2.3D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.530986 1 C pz 49 3.396734 2 S s
101 -2.943766 4 H s 100 -2.224026 4 H s
10 2.211987 1 C s 16 -1.978340 1 C py
84 1.571441 3 Cl s 87 -1.452041 3 Cl pz
48 -1.427769 2 S pz 33 -1.221803 2 S s
Vector 46 Occ=0.000000D+00 E= 4.360738D-01
MO Center= 6.9D-01, -1.6D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.154665 3 Cl py 86 -0.871337 3 Cl py
83 0.646938 3 Cl pz 87 -0.488195 3 Cl pz
79 -0.477235 3 Cl py 95 0.360019 3 Cl d 0
58 0.345802 2 S d -2 80 -0.267386 3 Cl pz
94 0.254531 3 Cl d -1 93 0.234359 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.422698D-01
MO Center= 9.5D-01, -1.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.829086 1 C s 49 -2.368110 2 S s
81 2.224326 3 Cl px 100 -2.034642 4 H s
84 -1.749548 3 Cl s 11 1.381868 1 C px
10 1.155098 1 C s 52 -1.017199 2 S pz
68 -0.991685 3 Cl s 101 -0.960193 4 H s
Vector 48 Occ=0.000000D+00 E= 4.587794D-01
MO Center= 3.0D-01, -1.6D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.962596 2 S s 100 -1.732316 4 H s
17 1.269116 1 C pz 101 -1.158384 4 H s
13 1.110605 1 C pz 81 0.945976 3 Cl px
11 0.930445 1 C px 46 0.933326 2 S px
14 -0.871009 1 C s 10 0.771637 1 C s
Vector 49 Occ=0.000000D+00 E= 4.807515D-01
MO Center= 5.5D-01, -6.5D-02, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.285834 3 Cl py 86 -0.903733 3 Cl py
47 -0.727416 2 S py 83 0.720432 3 Cl pz
79 -0.576424 3 Cl py 87 -0.506345 3 Cl pz
51 0.414701 2 S py 48 -0.407556 2 S pz
95 -0.366638 3 Cl d 0 80 -0.322961 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.861007D-01
MO Center= 4.2D-01, -2.8D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.968415 2 S s 14 9.146485 1 C s
17 -4.837830 1 C pz 101 3.874662 4 H s
84 -2.855131 3 Cl s 16 2.710539 1 C py
52 -2.022591 2 S pz 50 -1.765078 2 S px
83 1.659933 3 Cl pz 51 1.133213 2 S py
Vector 51 Occ=0.000000D+00 E= 4.967329D-01
MO Center= 2.5D-01, -1.6D-01, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.980825 3 Cl py 83 0.549544 3 Cl pz
79 -0.516711 3 Cl py 86 -0.474015 3 Cl py
12 0.419921 1 C py 8 -0.409150 1 C py
51 0.394822 2 S py 16 -0.366822 1 C py
93 -0.334758 3 Cl d -2 60 0.307828 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.278314D-01
MO Center= -3.5D-01, -4.1D-01, 7.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.195734 3 Cl s 100 -3.748900 4 H s
11 -2.914190 1 C px 15 -1.984947 1 C px
81 -1.558214 3 Cl px 33 -1.293363 2 S s
10 1.050233 1 C s 13 0.983820 1 C pz
68 0.944087 3 Cl s 85 -0.832063 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.709431D-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 1.492446 1 C py 16 -1.261710 1 C py
13 0.836184 1 C pz 51 0.800648 2 S py
8 -0.705065 1 C py 17 -0.706910 1 C pz
86 0.691852 3 Cl py 82 -0.665823 3 Cl py
47 -0.588825 2 S py 52 0.448587 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.121836D-01
MO Center= -7.0D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.202468 2 S s 14 3.883816 1 C s
13 -3.371973 1 C pz 100 3.154735 4 H s
49 -2.571716 2 S s 10 -2.532126 1 C s
12 1.889247 1 C py 99 1.483628 4 H s
17 -1.474212 1 C pz 32 1.190276 2 S s
Vector 55 Occ=0.000000D+00 E= 6.592829D-01
MO Center= -3.8D-01, -5.3D-02, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.138460 1 C s 49 -2.498587 2 S s
11 2.009743 1 C px 10 -1.670203 1 C s
17 -1.046297 1 C pz 52 -0.980386 2 S pz
48 0.868984 2 S pz 83 -0.853503 3 Cl pz
33 0.830911 2 S s 15 -0.791230 1 C px
Vector 56 Occ=0.000000D+00 E= 6.971184D-01
MO Center= -4.4D-01, 6.1D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.769671 2 S s 10 6.247104 1 C s
14 -5.980563 1 C s 33 -4.569926 2 S s
84 -2.819382 3 Cl s 15 2.475671 1 C px
52 2.420586 2 S pz 11 -1.600510 1 C px
99 -1.568670 4 H s 48 -1.522054 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.578557D-01
MO Center= 4.7D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.509145 1 C s 84 -5.242705 3 Cl s
10 -2.518168 1 C s 15 2.035379 1 C px
13 -1.525702 1 C pz 99 1.486314 4 H s
85 1.360104 3 Cl px 68 1.048355 3 Cl s
49 -1.008393 2 S s 6 0.943677 1 C s
Vector 58 Occ=0.000000D+00 E= 8.093880D-01
MO Center= -3.1D-01, -2.3D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.607458 1 C py 13 0.900667 1 C pz
47 -0.710233 2 S py 106 -0.703260 4 H py
82 -0.694700 3 Cl py 51 0.506268 2 S py
16 -0.503000 1 C py 93 0.466607 3 Cl d -2
48 -0.397921 2 S pz 107 -0.394024 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.268563D-01
MO Center= -2.3D-01, -1.4D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.286715 2 S s 14 -3.711679 1 C s
10 3.190680 1 C s 13 -3.078913 1 C pz
33 -3.030527 2 S s 17 2.389070 1 C pz
101 -1.828786 4 H s 99 1.757345 4 H s
12 1.725075 1 C py 84 1.615496 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.052650D-01
MO Center= -9.3D-01, 1.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.196101 2 S s 14 -4.094964 1 C s
17 2.455195 1 C pz 16 -1.375594 1 C py
15 1.367209 1 C px 32 -1.312420 2 S s
33 1.128239 2 S s 11 -1.118478 1 C px
6 -1.107933 1 C s 10 0.928975 1 C s
Vector 61 Occ=0.000000D+00 E= 9.691721D-01
MO Center= 6.0D-02, -3.0D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.157942 3 Cl s 10 -2.173030 1 C s
15 -1.738932 1 C px 49 -1.598984 2 S s
99 1.541775 4 H s 11 -1.447809 1 C px
85 -1.356702 3 Cl px 67 1.305005 3 Cl s
13 -0.848899 1 C pz 24 0.751345 1 C d -1
Vector 62 Occ=0.000000D+00 E= 1.014355D+00
MO Center= -3.3D-01, -2.5D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.198622 1 C d -2 26 -0.671561 1 C d 1
93 0.556688 3 Cl d -2 106 0.527051 4 H py
60 0.448909 2 S d 0 82 -0.425153 3 Cl py
59 0.317376 2 S d -1 96 -0.311899 3 Cl d 1
107 0.295297 4 H pz 44 0.266868 2 S py
Vector 63 Occ=0.000000D+00 E= 1.065498D+00
MO Center= -7.8D-01, -1.9D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.286385 2 S s 10 -4.513371 1 C s
11 2.885644 1 C px 13 2.455580 1 C pz
48 1.700282 2 S pz 12 -1.375811 1 C py
45 1.327688 2 S pz 99 1.246116 4 H s
105 -1.090875 4 H px 100 -1.059846 4 H s
Vector 64 Occ=0.000000D+00 E= 1.085498D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.177785 1 C d 0 106 -1.168936 4 H py
24 0.832693 1 C d -1 27 0.679994 1 C d 2
107 -0.654936 4 H pz 58 0.422702 2 S d -2
44 0.373325 2 S py 60 0.339532 2 S d 0
59 0.240040 2 S d -1 61 -0.236837 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.210169D+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 5.869107 3 Cl s 84 -4.001199 3 Cl s
11 -3.415503 1 C px 10 -2.946298 1 C s
14 2.578736 1 C s 67 -2.550454 3 Cl s
81 -2.485749 3 Cl px 49 2.454912 2 S s
85 1.969792 3 Cl px 15 1.783915 1 C px
Vector 66 Occ=0.000000D+00 E= 1.299201D+00
MO Center= -6.2D-01, -2.9D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.136778 1 C s 68 -2.678367 3 Cl s
100 -2.370328 4 H s 49 2.281281 2 S s
17 1.876896 1 C pz 27 1.746897 1 C d 2
14 -1.642191 1 C s 84 1.583977 3 Cl s
101 -1.497337 4 H s 78 1.393304 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.364480D+00
MO Center= -2.5D-01, -3.5D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.010338 2 S s 10 4.632153 1 C s
14 -4.518875 1 C s 33 -3.813473 2 S s
13 -2.581603 1 C pz 45 -2.274978 2 S pz
26 -2.009529 1 C d 1 17 1.917377 1 C pz
43 -1.685806 2 S px 12 1.446420 1 C py
Vector 68 Occ=0.000000D+00 E= 1.450098D+00
MO Center= -8.1D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.515175 1 C s 99 -4.680881 4 H s
100 -2.906147 4 H s 14 -2.791219 1 C s
107 2.195699 4 H pz 13 1.777444 1 C pz
105 -1.700913 4 H px 49 1.565313 2 S s
24 -1.542716 1 C d -1 11 -1.427624 1 C px
Vector 69 Occ=0.000000D+00 E= 1.690681D+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 1.819674 2 S py 41 -1.578048 2 S py
47 -1.180171 2 S py 45 1.019525 2 S pz
42 -0.884148 2 S pz 48 -0.661226 2 S pz
51 0.616015 2 S py 38 0.363029 2 S py
52 0.345142 2 S pz 39 0.203398 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.744038D+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 2.073477 2 S px 49 -1.579888 2 S s
40 -1.540110 2 S px 46 -1.174752 2 S px
14 0.916808 1 C s 101 0.864779 4 H s
45 -0.831885 2 S pz 42 0.824640 2 S pz
10 -0.781001 1 C s 17 -0.757351 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.934003D+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 -3.402215 2 S s 10 3.285021 1 C s
49 3.130973 2 S s 14 -3.042211 1 C s
45 -2.680862 2 S pz 43 -1.834459 2 S px
13 -1.776929 1 C pz 44 1.502031 2 S py
42 1.364044 2 S pz 11 -1.304200 1 C px
Vector 72 Occ=0.000000D+00 E= 2.154672D+00
MO Center= -1.1D+00, 3.7D-01, -6.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.814515 2 S d -2 58 -0.529804 2 S d -2
56 -0.456358 2 S d 1 79 0.429024 3 Cl py
76 -0.423580 3 Cl py 55 -0.389196 2 S d 0
61 0.296839 2 S d 1 82 -0.280370 3 Cl py
54 -0.275156 2 S d -1 80 0.240374 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.164976D+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 1.427108 1 C s 84 -1.099214 3 Cl s
57 -0.821361 2 S d 2 54 0.562163 2 S d -1
62 0.536209 2 S d 2 59 -0.388124 2 S d -1
15 0.371368 1 C px 56 -0.369357 2 S d 1
85 0.352187 3 Cl px 10 -0.327953 1 C s
Vector 74 Occ=0.000000D+00 E= 2.251652D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.728257 2 S d 0 60 -0.658501 2 S d 0
54 0.514872 2 S d -1 59 -0.465552 2 S d -1
53 0.439167 2 S d -2 57 0.420461 2 S d 2
58 -0.406082 2 S d -2 62 -0.380186 2 S d 2
12 0.365261 1 C py 79 0.266228 3 Cl py
Vector 75 Occ=0.000000D+00 E= 2.255659D+00
MO Center= -1.2D-01, 9.0D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.607209 2 S s 10 -1.133920 1 C s
80 1.057660 3 Cl pz 77 -1.000366 3 Cl pz
13 0.992658 1 C pz 61 -0.819964 2 S d 1
83 -0.738173 3 Cl pz 45 0.715031 2 S pz
56 0.690685 2 S d 1 84 0.689437 3 Cl s
Vector 76 Occ=0.000000D+00 E= 2.267259D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.784438 3 Cl py 76 1.645225 3 Cl py
82 1.018414 3 Cl py 80 -0.999786 3 Cl pz
77 0.921788 3 Cl pz 70 -0.645204 3 Cl py
83 0.570598 3 Cl pz 86 -0.496564 3 Cl py
71 -0.361495 3 Cl pz 53 0.277562 2 S d -2
Vector 77 Occ=0.000000D+00 E= 2.298801D+00
MO Center= -3.7D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.485357 2 S s 10 1.465015 1 C s
84 0.966314 3 Cl s 11 -0.899381 1 C px
45 -0.890822 2 S pz 100 -0.863860 4 H s
78 0.837994 3 Cl px 80 -0.779405 3 Cl pz
75 -0.730319 3 Cl px 59 0.712496 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.369276D+00
MO Center= 7.9D-01, -1.1D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.260645 1 C s 49 -2.828426 2 S s
10 -1.960082 1 C s 33 1.668445 2 S s
80 -0.997503 3 Cl pz 11 0.989072 1 C px
17 -0.917138 1 C pz 45 0.911189 2 S pz
84 -0.900109 3 Cl s 77 0.860601 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.371967D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809712 3 Cl d 0 89 0.572453 3 Cl d -1
95 -0.531319 3 Cl d 0 92 0.467488 3 Cl d 2
94 -0.375634 3 Cl d -1 97 -0.306758 3 Cl d 2
44 0.169080 2 S py 25 0.137663 1 C d 0
106 -0.098117 4 H py 24 0.097326 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.399092D+00
MO Center= 7.9D-01, -1.9D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.407249 2 S s 78 1.048644 3 Cl px
14 -0.860331 1 C s 75 -0.824576 3 Cl px
11 0.761091 1 C px 10 -0.678705 1 C s
45 0.677212 2 S pz 89 -0.619535 3 Cl d -1
68 -0.569986 3 Cl s 84 0.530507 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.452960D+00
MO Center= 8.7D-01, -1.6D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.870157 3 Cl s 14 -1.480889 1 C s
78 1.289979 3 Cl px 10 1.166622 1 C s
33 -1.141774 2 S s 75 -0.984687 3 Cl px
15 -0.976100 1 C px 81 -0.727639 3 Cl px
68 -0.678598 3 Cl s 43 -0.623565 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492674D+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 0.962070 3 Cl d -2 93 -0.829706 3 Cl d -2
91 -0.539028 3 Cl d 1 12 -0.462949 1 C py
96 0.464868 3 Cl d 1 23 -0.280056 1 C d -2
13 -0.259381 1 C pz 82 0.239459 3 Cl py
26 0.156910 1 C d 1 83 0.134164 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586666D+00
MO Center= 6.3D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.998160 2 S s 10 -2.680557 1 C s
14 1.870513 1 C s 99 1.490815 4 H s
11 1.329005 1 C px 45 1.334226 2 S pz
13 1.310767 1 C pz 43 0.959467 2 S px
100 -0.778484 4 H s 91 0.764393 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700200D+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 1.421960 1 C py 4 -1.142283 1 C py
12 -0.801214 1 C py 9 0.796695 1 C pz
5 -0.639998 1 C pz 16 0.504505 1 C py
13 -0.448904 1 C pz 51 -0.331719 2 S py
17 0.282665 1 C pz 47 0.273089 2 S py
Vector 85 Occ=0.000000D+00 E= 2.738543D+00
MO Center= 1.2D-01, -3.3D-01, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.829230 4 H s 13 -1.769369 1 C pz
68 -1.740543 3 Cl s 11 1.548279 1 C px
33 -1.436106 2 S s 78 1.146940 3 Cl px
14 1.096813 1 C s 10 1.000522 1 C s
12 0.991342 1 C py 98 -0.989276 4 H s
Vector 86 Occ=0.000000D+00 E= 2.792567D+00
MO Center= 4.2D-04, -4.4D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.025049 1 C s 14 -4.337002 1 C s
99 -3.881429 4 H s 68 -2.503929 3 Cl s
49 1.977041 2 S s 78 1.844636 3 Cl px
107 1.150986 4 H pz 98 1.113289 4 H s
13 1.104824 1 C pz 75 -1.031292 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.187174D+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 0.680244 1 C d 0 25 -0.503873 1 C d 0
19 0.480925 1 C d -1 18 -0.431737 1 C d -2
22 0.392740 1 C d 2 103 0.388622 4 H py
24 -0.356230 1 C d -1 12 0.308467 1 C py
27 -0.290910 1 C d 2 23 0.262680 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.208144D+00
MO Center= -4.4D-01, -3.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.753661 4 H s 10 -1.769559 1 C s
7 1.178935 1 C px 33 1.056842 2 S s
24 0.950169 1 C d -1 100 -0.865139 4 H s
101 -0.843918 4 H s 17 0.835283 1 C pz
84 0.772473 3 Cl s 25 -0.752805 1 C d 0
Vector 89 Occ=0.000000D+00 E= 3.294426D+00
MO Center= -2.5D-01, -2.8D-01, 5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.763353 3 Cl s 78 -2.177692 3 Cl px
7 -2.080616 1 C px 11 -1.343354 1 C px
10 -1.268459 1 C s 3 1.188141 1 C px
27 -1.129352 1 C d 2 75 0.922278 3 Cl px
25 0.851075 1 C d 0 97 0.794325 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.306134D+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 0.898623 1 C d -2 23 -0.654711 1 C d -2
21 -0.503479 1 C d 1 20 0.402245 1 C d 0
26 0.366820 1 C d 1 25 -0.338899 1 C d 0
19 0.284384 1 C d -1 24 -0.239599 1 C d -1
22 0.232234 1 C d 2 27 -0.195663 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.432499D+00
MO Center= -4.9D-01, -2.4D-01, 4.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.323588 4 H s 9 2.159259 1 C pz
10 1.806920 1 C s 107 1.217401 4 H pz
8 -1.209789 1 C py 100 -1.002118 4 H s
5 -0.996999 1 C pz 49 0.850741 2 S s
14 -0.742051 1 C s 106 -0.682085 4 H py
Vector 92 Occ=0.000000D+00 E= 3.467575D+00
MO Center= -3.5D-01, -2.6D-01, 4.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.614962 1 C d 1 9 1.570878 1 C pz
33 1.523629 2 S s 99 -1.396518 4 H s
45 1.048025 2 S pz 10 -0.956924 1 C s
23 0.904829 1 C d -2 8 -0.880131 1 C py
5 -0.731342 1 C pz 13 0.722218 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.538723D+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 1.900882 1 C s 14 -1.629474 1 C s
49 1.323644 2 S s 33 -1.249544 2 S s
25 0.845517 1 C d 0 99 -0.729573 4 H s
24 -0.710949 1 C d -1 22 0.705498 1 C d 2
13 -0.698614 1 C pz 43 -0.642524 2 S px
Vector 94 Occ=0.000000D+00 E= 3.920323D+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 1.029398 4 H py 106 -0.844373 4 H py
104 0.576750 4 H pz 107 -0.473085 4 H pz
12 0.384273 1 C py 20 -0.327172 1 C d 0
25 0.300897 1 C d 0 19 -0.231308 1 C d -1
13 0.215300 1 C pz 24 0.212732 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.005187D+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 -1.121086 4 H px 102 1.113114 4 H px
33 0.998818 2 S s 11 0.974488 1 C px
49 0.873108 2 S s 84 -0.658708 3 Cl s
13 0.645198 1 C pz 104 0.436353 4 H pz
15 0.406041 1 C px 107 -0.378645 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.731078D+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 1.747864 1 C s 100 -1.354026 4 H s
104 -1.026646 4 H pz 9 -0.649479 1 C pz
103 0.575209 4 H py 84 0.540488 3 Cl s
107 0.538435 4 H pz 102 0.512834 4 H px
19 0.507307 1 C d -1 21 -0.458012 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.972146D+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 3.031640 2 S s 30 -2.556767 2 S s
32 -1.937999 2 S s 49 1.800871 2 S s
14 -1.585134 1 C s 10 1.190264 1 C s
17 1.023316 1 C pz 45 -0.673987 2 S pz
16 -0.573343 1 C py 43 -0.484578 2 S px
Vector 98 Occ=0.000000D+00 E= 9.808039D+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 3.201738 3 Cl s 65 -2.677966 3 Cl s
67 -2.093220 3 Cl s 84 -2.036486 3 Cl s
68 1.848996 3 Cl s 14 1.325411 1 C s
10 -0.904600 1 C s 15 0.797564 1 C px
85 0.789494 3 Cl px 49 0.541468 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738083D+01
MO Center= -1.2D+00, 4.2D-01, -7.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.199790 2 S py 35 -1.057812 2 S py
41 -0.827761 2 S py 39 0.672218 2 S pz
36 -0.592671 2 S pz 44 0.522111 2 S py
42 -0.463778 2 S pz 47 -0.298567 2 S py
45 0.292528 2 S pz 48 -0.167281 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741850D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.135479 2 S px 34 -0.998573 2 S px
40 -0.795292 2 S px 39 -0.682679 2 S pz
36 0.600354 2 S pz 43 0.537585 2 S px
42 0.478068 2 S pz 38 0.382493 2 S py
35 -0.336367 2 S py 45 -0.310583 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767484D+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 1.182866 1 C s 14 -1.154613 1 C s
33 -1.106507 2 S s 49 1.073852 2 S s
39 -1.013007 2 S pz 36 0.873934 2 S pz
45 -0.839300 2 S pz 42 0.805527 2 S pz
37 -0.799786 2 S px 34 0.690095 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365301D+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 -2.200412 1 C s 1 2.025023 1 C s
99 -0.671130 4 H s 6 0.657931 1 C s
49 -0.529440 2 S s 14 0.449291 1 C s
72 -0.267094 3 Cl px 69 -0.258493 3 Cl px
17 -0.252217 1 C pz 107 0.228666 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587311D+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 3.003735 3 Cl py 70 2.975517 3 Cl py
76 -2.114510 3 Cl py 74 1.682931 3 Cl pz
71 1.667121 3 Cl pz 77 -1.184716 3 Cl pz
79 1.106837 3 Cl py 80 0.620138 3 Cl pz
82 -0.525540 3 Cl py 83 -0.294450 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603155D+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 2.999568 3 Cl pz 71 2.975708 3 Cl pz
77 -2.137835 3 Cl pz 73 -1.680597 3 Cl py
70 -1.667229 3 Cl py 76 1.197785 3 Cl py
80 1.167156 3 Cl pz 49 0.792880 2 S s
79 -0.653934 3 Cl py 14 -0.616571 1 C s
Vector 105 Occ=0.000000D+00 E= 2.703271D+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 3.526355 3 Cl px 72 3.520944 3 Cl px
75 -2.730110 3 Cl px 78 1.975866 3 Cl px
10 1.616273 1 C s 68 -1.379380 3 Cl s
14 -1.270197 1 C s 84 0.811939 3 Cl s
11 0.744458 1 C px 49 0.525661 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893315D+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 1.880791 2 S s 28 -1.538684 2 S s
30 -1.365892 2 S s 31 0.913185 2 S s
32 -0.417275 2 S s 49 0.377988 2 S s
14 -0.337313 1 C s 10 0.225127 1 C s
17 0.219383 1 C pz 16 -0.122916 1 C py
Vector 107 Occ=0.000000D+00 E= 2.160102D+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 1.918756 3 Cl s 63 -1.542483 3 Cl s
65 -1.457388 3 Cl s 66 0.998652 3 Cl s
67 -0.475454 3 Cl s 84 -0.469523 3 Cl s
68 0.417744 3 Cl s 14 0.296480 1 C s
10 -0.197870 1 C s 15 0.187427 1 C px
center of mass
--------------
x = 0.01708287 y = -0.02665114 z = 0.04756749
moments of inertia (a.u.)
------------------
151.342964218900 103.250008735475 -184.283856006367
103.250008735475 517.885436993586 64.535645170386
-184.283856006367 64.535645170386 438.858259211351
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 -0.046301 0.654986 0.654986 -1.356273
1 0 1 0 -0.234961 0.611281 0.611281 -1.457524
1 0 0 1 0.419364 -1.091025 -1.091025 2.601414
2 2 0 0 -23.870840 -111.793905 -111.793905 199.716970
2 1 1 0 0.205619 25.034439 25.034439 -49.863259
2 1 0 1 -0.366996 -44.682258 -44.682258 88.997521
2 0 2 0 -23.152850 -21.025366 -21.025366 18.897882
2 0 1 1 -0.340532 16.694471 16.694471 -33.729474
2 0 0 2 -22.735855 -41.468586 -41.468586 60.201318
Line search:
step= 1.00 grad=-4.7D-05 hess= 1.4D-05 energy= -896.767590 mode=downhill
new step= 1.68 predicted energy= -896.767597
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 -0.40687620 -0.24658499 0.44010877
2 S 16.0000 -1.24095626 0.41762326 -0.74538613
3 Cl 17.0000 1.31885094 -0.30815870 0.55001158
4 H 1.0000 -0.85010047 -0.73091757 1.30455678
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 122.0262307118
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3723037437 -1.4497092802 2.5874660887
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 35.4
Time prior to 1st pass: 35.4
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 -896.7675910350 -1.02D+03 8.30D-05 3.35D-05 35.9
d= 0,ls=0.0,diis 2 -896.7675966663 -5.63D-06 2.35D-05 1.03D-06 36.5
d= 0,ls=0.0,diis 3 -896.7675964962 1.70D-07 1.24D-05 2.38D-06 37.0
d= 0,ls=0.0,diis 4 -896.7675968660 -3.70D-07 2.64D-06 1.28D-07 37.6
Total DFT energy = -896.767596865976
One electron energy = -1479.514497591695
Coulomb energy = 520.064551322529
Exchange-Corr. energy = -59.343881308648
Nuclear repulsion energy = 122.026230711839
Numeric. integr. density = 40.000000063139
Total iterative time = 2.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017609D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903333D+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 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035917D+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 0.563392 1 C s 2 0.463664 1 C s
Vector 4 Occ=2.000000D+00 E=-9.570334D+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 0.608718 3 Cl s 65 0.500616 3 Cl s
64 -0.327807 3 Cl s 63 -0.121818 3 Cl s
67 0.058039 3 Cl s 84 0.029572 3 Cl s
68 -0.027234 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.018535D+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 0.590926 2 S s 30 0.520558 2 S s
29 -0.321037 2 S s 28 -0.119634 2 S s
32 0.052923 2 S s
Vector 6 Occ=2.000000D+00 E=-7.306655D+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 1.227094 3 Cl px 72 0.329477 3 Cl px
71 0.084046 3 Cl pz 75 0.054155 3 Cl px
70 -0.047087 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.298690D+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 1.074309 3 Cl py 71 0.601913 3 Cl pz
73 0.288393 3 Cl py 74 0.161581 3 Cl pz
76 0.046488 3 Cl py 77 0.026046 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.296815D+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 1.071101 3 Cl pz 70 -0.600116 3 Cl py
74 0.287515 3 Cl pz 73 -0.161089 3 Cl py
69 -0.096386 3 Cl px 77 0.046155 3 Cl pz
72 -0.025873 3 Cl px 76 -0.025860 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.954453D+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 0.511986 2 S pz 37 0.397384 2 S px
38 -0.286863 2 S py 36 0.272273 2 S pz
34 0.211319 2 S px 35 -0.152553 2 S py
42 0.042513 2 S pz 40 0.032960 2 S px
Vector 10 Occ=2.000000D+00 E=-5.954250D+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 0.618735 2 S py 39 0.346672 2 S pz
35 0.328816 2 S py 36 0.184233 2 S pz
41 0.049938 2 S py 42 0.027980 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.946087D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.587292 2 S px 39 -0.346899 2 S pz
34 0.312516 2 S px 38 0.194361 2 S py
36 -0.184603 2 S pz 35 0.103430 2 S py
40 0.046651 2 S px 42 -0.027571 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.322371D-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 0.467898 3 Cl s 68 0.440411 3 Cl s
66 -0.313949 3 Cl s 6 0.283874 1 C s
65 -0.166306 3 Cl s 32 0.164191 2 S s
84 -0.141078 3 Cl s 49 0.108307 2 S s
2 -0.106541 1 C s 31 -0.095458 2 S s
Vector 13 Occ=2.000000D+00 E=-8.121016D-01
MO Center= -3.7D-01, 1.6D-02, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.454456 2 S s 67 -0.335934 3 Cl s
68 -0.324507 3 Cl s 33 0.265337 2 S s
31 -0.256904 2 S s 6 0.228012 1 C s
66 0.219446 3 Cl s 30 -0.149933 2 S s
10 0.139321 1 C s 14 -0.126046 1 C s
Vector 14 Occ=2.000000D+00 E=-6.255981D-01
MO Center= -2.9D-01, -2.2D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.366852 2 S s 6 -0.289707 1 C s
33 0.275559 2 S s 68 0.238204 3 Cl s
10 -0.215028 1 C s 67 0.208620 3 Cl s
31 -0.199241 2 S s 99 -0.195418 4 H s
78 0.159374 3 Cl px 9 -0.140395 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.012224D-01
MO Center= 2.4D-01, -2.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.326064 3 Cl px 7 -0.214675 1 C px
69 -0.200979 3 Cl px 99 0.170071 4 H s
68 0.168086 3 Cl s 75 0.142902 3 Cl px
9 0.138170 1 C pz 43 -0.137668 2 S px
3 -0.133741 1 C px 67 0.133180 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.485370D-01
MO Center= -6.8D-01, 2.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326337 2 S s 32 0.284108 2 S s
45 -0.273959 2 S pz 78 -0.205841 3 Cl px
43 -0.174581 2 S px 31 -0.157017 2 S s
9 0.153793 1 C pz 44 0.153494 2 S py
7 0.152207 1 C px 42 -0.148619 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.154941D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.366656 3 Cl py 70 -0.219896 3 Cl py
80 0.205430 3 Cl pz 8 0.199518 1 C py
82 0.187780 3 Cl py 44 0.175520 2 S py
76 0.158948 3 Cl py 12 0.147268 1 C py
71 -0.123203 3 Cl pz 4 0.119288 1 C py
Vector 18 Occ=2.000000D+00 E=-3.476350D-01
MO Center= 9.8D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.474608 3 Cl pz 83 0.298158 3 Cl pz
71 -0.285240 3 Cl pz 79 -0.265913 3 Cl py
77 0.212536 3 Cl pz 82 -0.167052 3 Cl py
70 0.159814 3 Cl py 76 -0.119079 3 Cl py
49 -0.110343 2 S s 45 0.102661 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.198302D-01
MO Center= -1.3D-01, 2.9D-02, -5.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.350815 2 S py 79 -0.332224 3 Cl py
82 -0.223548 3 Cl py 45 0.196555 2 S pz
70 0.197033 3 Cl py 80 -0.186138 3 Cl pz
41 0.168125 2 S py 47 0.163334 2 S py
76 -0.147056 3 Cl py 8 0.136916 1 C py
Vector 20 Occ=2.000000D+00 E=-2.695713D-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 0.470030 2 S px 46 0.279285 2 S px
45 -0.271490 2 S pz 40 0.224633 2 S px
78 0.160013 3 Cl px 37 -0.157531 2 S px
48 -0.155214 2 S pz 44 0.152111 2 S py
42 -0.128042 2 S pz 49 0.116041 2 S s
Vector 21 Occ=0.000000D+00 E=-1.029751D-01
MO Center= -6.3D-01, 6.4D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373181 1 C py 44 -0.362510 2 S py
47 -0.322109 2 S py 8 0.292894 1 C py
16 0.223878 1 C py 13 0.209086 1 C pz
45 -0.203107 2 S pz 4 0.183293 1 C py
48 -0.180471 2 S pz 9 0.164103 1 C pz
Vector 22 Occ=0.000000D+00 E=-3.255247D-03
MO Center= -3.1D-01, -5.9D-01, 1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.739649 1 C s 101 -1.808965 4 H s
84 -1.308424 3 Cl s 49 -1.097065 2 S s
10 0.753337 1 C s 85 0.622753 3 Cl px
81 0.375244 3 Cl px 6 0.307504 1 C s
50 -0.303770 2 S px 100 -0.292138 4 H s
Vector 23 Occ=0.000000D+00 E= 8.222141D-03
MO Center= 3.7D-01, -5.4D-01, 9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.899644 3 Cl s 101 -2.230304 4 H s
14 -1.893756 1 C s 15 -1.851096 1 C px
85 -1.272118 3 Cl px 17 0.837496 1 C pz
50 0.593199 2 S px 16 -0.469234 1 C py
49 0.356167 2 S s 68 0.270845 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.086444D-02
MO Center= -1.6D+00, 9.2D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.269533 3 Cl s 49 1.127362 2 S s
52 -0.929016 2 S pz 15 -0.737604 1 C px
101 -0.713462 4 H s 17 0.679039 1 C pz
85 -0.548729 3 Cl px 14 -0.530465 1 C s
51 0.520508 2 S py 50 -0.506602 2 S px
Vector 25 Occ=0.000000D+00 E= 4.347914D-02
MO Center= 2.1D-01, 9.8D-02, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.064022 2 S s 101 -2.897867 4 H s
17 2.604933 1 C pz 84 -1.742835 3 Cl s
50 1.601881 2 S px 15 1.476561 1 C px
16 -1.459489 1 C py 85 1.153496 3 Cl px
52 1.051106 2 S pz 14 -0.713668 1 C s
Vector 26 Occ=0.000000D+00 E= 5.706634D-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 1.048353 2 S py 47 -0.635657 2 S py
52 0.587368 2 S pz 48 -0.356145 2 S pz
86 0.321532 3 Cl py 82 -0.235213 3 Cl py
16 0.221299 1 C py 87 0.180149 3 Cl pz
83 -0.131785 3 Cl pz 17 0.123986 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.972085D-02
MO Center= -1.2D+00, -3.8D-02, 6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.099159 2 S s 14 -4.641151 1 C s
101 -2.544285 4 H s 52 2.512463 2 S pz
17 2.245459 1 C pz 51 -1.407681 2 S py
16 -1.258084 1 C py 87 -0.762552 3 Cl pz
15 0.597301 1 C px 50 0.568182 2 S px
Vector 28 Occ=0.000000D+00 E= 9.336793D-02
MO Center= -3.1D-01, -1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.044110 1 C s 84 -4.236951 3 Cl s
15 3.167518 1 C px 101 -1.864209 4 H s
50 -1.250631 2 S px 49 1.203140 2 S s
52 0.944001 2 S pz 87 0.837026 3 Cl pz
85 0.607491 3 Cl px 51 -0.528899 2 S py
Vector 29 Occ=0.000000D+00 E= 9.370003D-02
MO Center= 2.5D-01, -2.5D-02, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.360261 2 S py 86 -1.149732 3 Cl py
52 0.762122 2 S pz 87 -0.644177 3 Cl pz
47 -0.472301 2 S py 82 0.460385 3 Cl py
16 -0.406608 1 C py 48 -0.264620 2 S pz
83 0.257946 3 Cl pz 17 -0.227813 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.017303D-01
MO Center= 9.0D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.999596 3 Cl s 50 -1.283861 2 S px
49 -1.227031 2 S s 81 -1.077389 3 Cl px
85 1.019927 3 Cl px 10 -0.890967 1 C s
15 -0.862499 1 C px 46 0.767616 2 S px
100 0.656637 4 H s 17 -0.572097 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.139456D-01
MO Center= -1.2D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.563256 1 C py 86 -1.584169 3 Cl py
17 1.436127 1 C pz 51 -1.414933 2 S py
87 -0.887577 3 Cl pz 52 -0.792762 2 S pz
12 -0.393101 1 C py 82 0.348191 3 Cl py
13 -0.220247 1 C pz 83 0.195085 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.214125D-01
MO Center= 9.7D-02, -2.1D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.205278 2 S s 17 3.539969 1 C pz
15 3.355540 1 C px 84 -2.159440 3 Cl s
101 -2.107571 4 H s 16 -1.983368 1 C py
87 -1.776536 3 Cl pz 14 -1.498200 1 C s
86 0.995358 3 Cl py 33 0.906760 2 S s
Vector 33 Occ=0.000000D+00 E= 1.283879D-01
MO Center= -5.1D-01, -2.5D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.621562 1 C s 49 -11.403270 2 S s
101 4.453551 4 H s 17 -4.312986 1 C pz
84 -4.321620 3 Cl s 16 2.416479 1 C py
50 -2.226811 2 S px 52 -1.274479 2 S pz
15 1.238609 1 C px 85 1.181589 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.392930D-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 13.179201 1 C s 101 -6.263711 4 H s
49 -4.988299 2 S s 15 -2.989893 1 C px
17 1.962909 1 C pz 52 -1.288952 2 S pz
16 -1.099777 1 C py 48 -1.015441 2 S pz
100 -0.959976 4 H s 85 0.874875 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.554487D-01
MO Center= -9.3D-01, 3.4D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.574524 1 C s 49 -13.704442 2 S s
84 -9.076775 3 Cl s 52 -4.120263 2 S pz
17 -3.368563 1 C pz 50 -3.245185 2 S px
85 3.034611 3 Cl px 51 2.308498 2 S py
16 1.887341 1 C py 101 1.854434 4 H s
Vector 36 Occ=0.000000D+00 E= 1.822526D-01
MO Center= -1.2D-01, -6.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.085747 2 S s 84 -9.416020 3 Cl s
17 8.923418 1 C pz 14 -8.252425 1 C s
15 6.365361 1 C px 101 -5.604927 4 H s
52 5.104361 2 S pz 16 -4.999599 1 C py
85 3.107788 3 Cl px 50 3.062554 2 S px
Vector 37 Occ=0.000000D+00 E= 2.036160D-01
MO Center= -2.6D-01, -3.7D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.697320 3 Cl s 14 -10.260048 1 C s
49 6.525014 2 S s 15 -5.838166 1 C px
17 5.796048 1 C pz 101 -5.373233 4 H s
100 -3.755338 4 H s 85 -3.329709 3 Cl px
16 -3.247410 1 C py 50 1.493263 2 S px
Vector 38 Occ=0.000000D+00 E= 3.222836D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.155520 2 S py 51 -1.540937 2 S py
48 1.207697 2 S pz 52 -0.863358 2 S pz
44 -0.709284 2 S py 45 -0.397399 2 S pz
60 -0.182547 2 S d 0 93 -0.158970 3 Cl d -2
12 -0.138775 1 C py 86 0.136096 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.311636D-01
MO Center= -8.2D-01, 5.2D-01, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.342720 2 S s 14 -4.083290 1 C s
17 4.043557 1 C pz 48 2.372505 2 S pz
16 -2.265520 1 C py 101 -1.936356 4 H s
100 -1.370188 4 H s 15 1.354604 1 C px
47 -1.329269 2 S py 46 1.095407 2 S px
Vector 40 Occ=0.000000D+00 E= 3.395544D-01
MO Center= -1.3D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.652743 2 S s 46 2.556827 2 S px
15 1.910760 1 C px 50 -1.781051 2 S px
84 -1.774588 3 Cl s 52 1.210732 2 S pz
100 0.902930 4 H s 101 -0.897537 4 H s
17 0.824539 1 C pz 43 -0.814304 2 S px
Vector 41 Occ=0.000000D+00 E= 3.610875D-01
MO Center= -6.1D-01, 1.0D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.719692 2 S py 58 -0.463625 2 S d -2
48 0.403235 2 S pz 51 -0.325660 2 S py
16 -0.284429 1 C py 61 0.259760 2 S d 1
44 -0.252054 2 S py 23 -0.230729 1 C d -2
93 0.227881 3 Cl d -2 60 0.226548 2 S d 0
Vector 42 Occ=0.000000D+00 E= 3.796758D-01
MO Center= 8.8D-02, 6.8D-03, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.721523 2 S py 51 -0.531807 2 S py
82 0.489568 3 Cl py 86 -0.466288 3 Cl py
48 0.404248 2 S pz 44 -0.376450 2 S py
16 0.357368 1 C py 52 -0.297960 2 S pz
95 -0.288491 3 Cl d 0 93 0.285389 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.877677D-01
MO Center= -7.2D-02, -1.0D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.381166 1 C px 84 -1.762097 3 Cl s
100 1.526424 4 H s 101 1.501251 4 H s
81 1.431566 3 Cl px 46 -1.414304 2 S px
17 -1.242053 1 C pz 85 -0.877656 3 Cl px
10 0.862300 1 C s 33 -0.836953 2 S s
Vector 44 Occ=0.000000D+00 E= 3.949605D-01
MO Center= -2.3D-01, 7.4D-02, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.167431 1 C s 101 -2.953056 4 H s
17 2.559582 1 C pz 84 -2.246335 3 Cl s
100 -2.226344 4 H s 85 1.501638 3 Cl px
16 -1.434080 1 C py 81 -1.433851 3 Cl px
11 -1.181522 1 C px 49 1.150553 2 S s
Vector 45 Occ=0.000000D+00 E= 4.186472D-01
MO Center= 2.7D-01, -2.4D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.541208 1 C pz 49 3.449505 2 S s
101 -2.952892 4 H s 10 2.215404 1 C s
100 -2.212055 4 H s 16 -1.984067 1 C py
84 1.535865 3 Cl s 87 -1.446382 3 Cl pz
48 -1.420657 2 S pz 33 -1.225817 2 S s
Vector 46 Occ=0.000000D+00 E= 4.362530D-01
MO Center= 6.9D-01, -1.7D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.154405 3 Cl py 86 -0.871373 3 Cl py
83 0.646792 3 Cl pz 87 -0.488215 3 Cl pz
79 -0.476741 3 Cl py 95 0.359264 3 Cl d 0
58 0.344422 2 S d -2 80 -0.267109 3 Cl pz
94 0.253997 3 Cl d -1 93 0.236655 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.425601D-01
MO Center= 9.4D-01, -1.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817691 1 C s 49 -2.327228 2 S s
81 2.224552 3 Cl px 100 -2.051243 4 H s
84 -1.747494 3 Cl s 11 1.388587 1 C px
10 1.146194 1 C s 52 -1.012468 2 S pz
68 -0.988776 3 Cl s 101 -0.981995 4 H s
Vector 48 Occ=0.000000D+00 E= 4.587819D-01
MO Center= 3.1D-01, -1.6D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.892161 2 S s 100 -1.705705 4 H s
17 1.209912 1 C pz 13 1.111945 1 C pz
101 -1.100571 4 H s 46 0.925833 2 S px
81 0.927827 3 Cl px 11 0.916445 1 C px
14 -0.854989 1 C s 10 0.757730 1 C s
Vector 49 Occ=0.000000D+00 E= 4.808074D-01
MO Center= 5.5D-01, -6.5D-02, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.276766 3 Cl py 86 -0.898509 3 Cl py
47 -0.724491 2 S py 83 0.715351 3 Cl pz
79 -0.572073 3 Cl py 87 -0.503418 3 Cl pz
51 0.411208 2 S py 48 -0.405917 2 S pz
95 -0.369302 3 Cl d 0 80 -0.320523 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.861925D-01
MO Center= 4.2D-01, -2.8D-01, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.012794 2 S s 14 9.120620 1 C s
17 -4.855238 1 C pz 101 3.901011 4 H s
84 -2.804146 3 Cl s 16 2.720292 1 C py
52 -2.033157 2 S pz 50 -1.766483 2 S px
83 1.662686 3 Cl pz 51 1.139133 2 S py
Vector 51 Occ=0.000000D+00 E= 4.965048D-01
MO Center= 2.6D-01, -1.6D-01, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.993593 3 Cl py 83 0.556697 3 Cl pz
79 -0.522632 3 Cl py 86 -0.482966 3 Cl py
12 0.419423 1 C py 8 -0.408016 1 C py
51 0.398409 2 S py 16 -0.365175 1 C py
93 -0.333417 3 Cl d -2 60 0.305580 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.281847D-01
MO Center= -3.5D-01, -4.0D-01, 7.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.128415 3 Cl s 100 -3.727115 4 H s
11 -2.906583 1 C px 15 -1.928743 1 C px
81 -1.549941 3 Cl px 33 -1.302480 2 S s
10 1.067192 1 C s 13 0.968354 1 C pz
68 0.936190 3 Cl s 85 -0.822109 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.709889D-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 1.492381 1 C py 16 -1.260159 1 C py
13 0.836148 1 C pz 51 0.799820 2 S py
8 -0.705211 1 C py 17 -0.706041 1 C pz
86 0.690298 3 Cl py 82 -0.665200 3 Cl py
47 -0.588098 2 S py 52 0.448123 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.126062D-01
MO Center= -6.9D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.206233 2 S s 14 3.922706 1 C s
13 -3.386923 1 C pz 100 3.197164 4 H s
49 -2.645803 2 S s 10 -2.555544 1 C s
12 1.897623 1 C py 17 -1.524823 1 C pz
99 1.492828 4 H s 32 1.189227 2 S s
Vector 55 Occ=0.000000D+00 E= 6.588417D-01
MO Center= -3.8D-01, -5.2D-02, 9.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.191184 1 C s 49 -2.531000 2 S s
11 2.018400 1 C px 10 -1.735121 1 C s
17 -1.041975 1 C pz 52 -0.994984 2 S pz
48 0.878603 2 S pz 33 0.853182 2 S s
83 -0.849442 3 Cl pz 15 -0.800477 1 C px
Vector 56 Occ=0.000000D+00 E= 6.966413D-01
MO Center= -4.3D-01, 6.0D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.732041 2 S s 10 6.234583 1 C s
14 -5.959910 1 C s 33 -4.561746 2 S s
84 -2.819823 3 Cl s 15 2.462683 1 C px
52 2.411656 2 S pz 11 -1.569174 1 C px
99 -1.573265 4 H s 48 -1.514338 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.571178D-01
MO Center= 4.7D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.506957 1 C s 84 -5.210139 3 Cl s
10 -2.546674 1 C s 15 2.028742 1 C px
13 -1.507859 1 C pz 99 1.481969 4 H s
85 1.351136 3 Cl px 68 1.051259 3 Cl s
49 -1.045855 2 S s 6 0.945646 1 C s
Vector 58 Occ=0.000000D+00 E= 8.094423D-01
MO Center= -3.2D-01, -2.3D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605534 1 C py 13 0.899585 1 C pz
47 -0.710912 2 S py 106 -0.703754 4 H py
82 -0.691458 3 Cl py 51 0.506439 2 S py
16 -0.501984 1 C py 93 0.465403 3 Cl d -2
48 -0.398302 2 S pz 107 -0.394300 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.269340D-01
MO Center= -2.3D-01, -1.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.290719 2 S s 14 -3.669799 1 C s
10 3.184438 1 C s 13 -3.101406 1 C pz
33 -3.054611 2 S s 17 2.393918 1 C pz
101 -1.839608 4 H s 99 1.761522 4 H s
12 1.737675 1 C py 84 1.579887 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.048824D-01
MO Center= -9.3D-01, 1.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.215916 2 S s 14 -4.110202 1 C s
17 2.464360 1 C pz 16 -1.380729 1 C py
15 1.365938 1 C px 32 -1.309643 2 S s
11 -1.135579 1 C px 6 -1.107055 1 C s
33 1.102816 2 S s 10 0.940652 1 C s
Vector 61 Occ=0.000000D+00 E= 9.692057D-01
MO Center= 6.4D-02, -2.9D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.136869 3 Cl s 10 -2.201554 1 C s
15 -1.729790 1 C px 49 -1.619820 2 S s
99 1.550101 4 H s 11 -1.431701 1 C px
85 -1.353619 3 Cl px 67 1.309498 3 Cl s
13 -0.831973 1 C pz 24 0.756678 1 C d -1
Vector 62 Occ=0.000000D+00 E= 1.012728D+00
MO Center= -3.3D-01, -2.5D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.194727 1 C d -2 26 -0.669379 1 C d 1
93 0.554879 3 Cl d -2 106 0.529441 4 H py
60 0.446907 2 S d 0 82 -0.425665 3 Cl py
59 0.315961 2 S d -1 96 -0.310886 3 Cl d 1
107 0.296636 4 H pz 44 0.264121 2 S py
Vector 63 Occ=0.000000D+00 E= 1.065424D+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 5.288155 2 S s 10 -4.490086 1 C s
11 2.884796 1 C px 13 2.454974 1 C pz
48 1.707501 2 S pz 12 -1.375471 1 C py
45 1.326829 2 S pz 99 1.226455 4 H s
105 -1.101174 4 H px 100 -1.052919 4 H s
Vector 64 Occ=0.000000D+00 E= 1.086864D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.181954 1 C d 0 106 -1.171731 4 H py
24 0.835639 1 C d -1 27 0.682401 1 C d 2
107 -0.656501 4 H pz 58 0.422913 2 S d -2
44 0.376449 2 S py 60 0.342962 2 S d 0
59 0.242466 2 S d -1 61 -0.236955 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.210357D+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 5.830999 3 Cl s 84 -3.999329 3 Cl s
11 -3.389285 1 C px 10 -2.930051 1 C s
14 2.567402 1 C s 67 -2.548556 3 Cl s
49 2.486015 2 S s 81 -2.472510 3 Cl px
85 1.968667 3 Cl px 15 1.784832 1 C px
Vector 66 Occ=0.000000D+00 E= 1.297881D+00
MO Center= -6.2D-01, -2.9D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.075795 1 C s 68 -2.701245 3 Cl s
100 -2.373886 4 H s 49 2.270297 2 S s
17 1.878622 1 C pz 27 1.742779 1 C d 2
14 -1.609756 1 C s 84 1.574502 3 Cl s
101 -1.506090 4 H s 78 1.389559 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.364846D+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 5.022056 2 S s 10 4.653681 1 C s
14 -4.542051 1 C s 33 -3.832194 2 S s
13 -2.600160 1 C pz 45 -2.288459 2 S pz
26 -2.012388 1 C d 1 17 1.913535 1 C pz
43 -1.678509 2 S px 12 1.456817 1 C py
Vector 68 Occ=0.000000D+00 E= 1.451866D+00
MO Center= -8.1D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.605920 1 C s 99 -4.708259 4 H s
100 -2.905963 4 H s 14 -2.847136 1 C s
107 2.202201 4 H pz 13 1.754627 1 C pz
105 -1.699072 4 H px 49 1.650708 2 S s
24 -1.562113 1 C d -1 11 -1.433449 1 C px
Vector 69 Occ=0.000000D+00 E= 1.690479D+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 1.820032 2 S py 41 -1.578062 2 S py
47 -1.180423 2 S py 45 1.019726 2 S pz
42 -0.884156 2 S pz 48 -0.661368 2 S pz
51 0.616252 2 S py 38 0.363015 2 S py
52 0.345275 2 S pz 39 0.203390 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.743600D+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 2.077170 2 S px 49 -1.579448 2 S s
40 -1.541672 2 S px 46 -1.173978 2 S px
14 0.927779 1 C s 101 0.859788 4 H s
42 0.822056 2 S pz 45 -0.823143 2 S pz
10 -0.800259 1 C s 17 -0.753038 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.933935D+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 -3.398934 2 S s 10 3.262648 1 C s
49 3.112857 2 S s 14 -3.019443 1 C s
45 -2.679765 2 S pz 43 -1.827938 2 S px
13 -1.782739 1 C pz 44 1.501417 2 S py
42 1.365089 2 S pz 11 -1.295837 1 C px
Vector 72 Occ=0.000000D+00 E= 2.154508D+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 0.815832 2 S d -2 58 -0.530901 2 S d -2
56 -0.457096 2 S d 1 79 0.426251 3 Cl py
76 -0.420891 3 Cl py 55 -0.387896 2 S d 0
61 0.297454 2 S d 1 82 -0.278628 3 Cl py
54 -0.274238 2 S d -1 80 0.238820 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.164733D+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 1.420848 1 C s 84 -1.100781 3 Cl s
57 -0.822706 2 S d 2 54 0.561046 2 S d -1
62 0.537100 2 S d 2 59 -0.387136 2 S d -1
15 0.375414 1 C px 56 -0.368117 2 S d 1
85 0.352774 3 Cl px 10 -0.325504 1 C s
Vector 74 Occ=0.000000D+00 E= 2.251364D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.728991 2 S d 0 60 -0.659122 2 S d 0
54 0.515390 2 S d -1 59 -0.465992 2 S d -1
53 0.437068 2 S d -2 57 0.420884 2 S d 2
58 -0.404229 2 S d -2 62 -0.380545 2 S d 2
12 0.365202 1 C py 79 0.268974 3 Cl py
Vector 75 Occ=0.000000D+00 E= 2.255731D+00
MO Center= -1.2D-01, 9.1D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.609408 2 S s 10 -1.128958 1 C s
80 1.053946 3 Cl pz 13 0.995495 1 C pz
77 -0.997426 3 Cl pz 61 -0.819799 2 S d 1
83 -0.736098 3 Cl pz 45 0.716489 2 S pz
56 0.692002 2 S d 1 100 -0.695369 4 H s
Vector 76 Occ=0.000000D+00 E= 2.267399D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.784233 3 Cl py 76 1.645501 3 Cl py
82 1.018463 3 Cl py 80 -0.999671 3 Cl pz
77 0.921942 3 Cl pz 70 -0.645376 3 Cl py
83 0.570625 3 Cl pz 86 -0.496623 3 Cl py
71 -0.361592 3 Cl pz 53 0.277119 2 S d -2
Vector 77 Occ=0.000000D+00 E= 2.298394D+00
MO Center= -3.7D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.492217 2 S s 10 1.468425 1 C s
84 0.945695 3 Cl s 11 -0.899104 1 C px
45 -0.894275 2 S pz 100 -0.866270 4 H s
78 0.834346 3 Cl px 80 -0.779679 3 Cl pz
75 -0.728433 3 Cl px 59 0.714284 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.369604D+00
MO Center= 7.9D-01, -1.1D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.245976 1 C s 49 -2.826589 2 S s
10 -1.946758 1 C s 33 1.659078 2 S s
80 -0.998804 3 Cl pz 11 0.978400 1 C px
17 -0.917973 1 C pz 45 0.907401 2 S pz
84 -0.890237 3 Cl s 77 0.861749 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.372200D+00
MO Center= 1.3D+00, -3.1D-01, 5.5D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809709 3 Cl d 0 89 0.572452 3 Cl d -1
95 -0.531093 3 Cl d 0 92 0.467486 3 Cl d 2
94 -0.375474 3 Cl d -1 97 -0.306627 3 Cl d 2
44 0.168951 2 S py 25 0.137302 1 C d 0
106 -0.098285 4 H py 24 0.097070 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.399209D+00
MO Center= 7.9D-01, -1.9D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.401241 2 S s 78 1.055807 3 Cl px
14 -0.869891 1 C s 75 -0.830507 3 Cl px
11 0.760386 1 C px 45 0.674142 2 S pz
10 -0.659707 1 C s 89 -0.617019 3 Cl d -1
68 -0.572482 3 Cl s 84 0.533715 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.453034D+00
MO Center= 8.7D-01, -1.6D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.855092 3 Cl s 14 -1.471286 1 C s
78 1.292369 3 Cl px 10 1.175838 1 C s
33 -1.153400 2 S s 75 -0.986523 3 Cl px
15 -0.969367 1 C px 81 -0.725522 3 Cl px
68 -0.679783 3 Cl s 43 -0.627005 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492629D+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 0.962061 3 Cl d -2 93 -0.828488 3 Cl d -2
91 -0.539023 3 Cl d 1 12 -0.462486 1 C py
96 0.464185 3 Cl d 1 23 -0.279132 1 C d -2
13 -0.259122 1 C pz 82 0.239196 3 Cl py
26 0.156392 1 C d 1 83 0.134017 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586745D+00
MO Center= 6.3D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.994183 2 S s 10 -2.670064 1 C s
14 1.844103 1 C s 99 1.470749 4 H s
45 1.332942 2 S pz 11 1.312159 1 C px
13 1.314054 1 C pz 43 0.956959 2 S px
100 -0.776464 4 H s 91 0.765838 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700132D+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 1.421798 1 C py 4 -1.142156 1 C py
9 0.796604 1 C pz 12 -0.800299 1 C py
5 -0.639927 1 C pz 16 0.503821 1 C py
13 -0.448391 1 C pz 51 -0.331380 2 S py
17 0.282282 1 C pz 47 0.272729 2 S py
Vector 85 Occ=0.000000D+00 E= 2.737531D+00
MO Center= 1.3D-01, -3.3D-01, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.817675 4 H s 13 -1.768920 1 C pz
68 -1.732151 3 Cl s 11 1.541736 1 C px
33 -1.439774 2 S s 78 1.139855 3 Cl px
14 1.093179 1 C s 10 1.006616 1 C s
12 0.991090 1 C py 98 -0.986389 4 H s
Vector 86 Occ=0.000000D+00 E= 2.788966D+00
MO Center= -3.4D-03, -4.4D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.003451 1 C s 14 -4.324033 1 C s
99 -3.897119 4 H s 68 -2.483538 3 Cl s
49 1.960027 2 S s 78 1.828751 3 Cl px
107 1.154674 4 H pz 13 1.121009 1 C pz
98 1.115844 4 H s 75 -1.022350 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.186021D+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 0.680078 1 C d 0 25 -0.505021 1 C d 0
19 0.480808 1 C d -1 18 -0.430062 1 C d -2
22 0.392644 1 C d 2 103 0.390200 4 H py
24 -0.357042 1 C d -1 12 0.310108 1 C py
27 -0.291573 1 C d 2 23 0.260575 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.209102D+00
MO Center= -4.4D-01, -3.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.781357 4 H s 10 -1.755009 1 C s
7 1.218566 1 C px 33 1.056117 2 S s
24 0.960750 1 C d -1 100 -0.852866 4 H s
101 -0.844541 4 H s 17 0.829765 1 C pz
25 -0.774899 1 C d 0 84 0.772145 3 Cl s
Vector 89 Occ=0.000000D+00 E= 3.293023D+00
MO Center= -2.6D-01, -2.8D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.744255 3 Cl s 78 -2.159124 3 Cl px
7 -2.048945 1 C px 11 -1.338968 1 C px
10 -1.271998 1 C s 3 1.175233 1 C px
27 -1.126530 1 C d 2 75 0.918490 3 Cl px
25 0.839310 1 C d 0 97 0.789085 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.306024D+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 0.899463 1 C d -2 23 -0.654037 1 C d -2
21 -0.503950 1 C d 1 20 0.400703 1 C d 0
26 0.366442 1 C d 1 25 -0.338742 1 C d 0
19 0.283294 1 C d -1 24 -0.239488 1 C d -1
22 0.231344 1 C d 2 27 -0.195572 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.434722D+00
MO Center= -4.9D-01, -2.5D-01, 4.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.292940 4 H s 9 2.134061 1 C pz
10 1.830055 1 C s 107 1.212408 4 H pz
8 -1.195671 1 C py 100 -1.006337 4 H s
5 -0.983813 1 C pz 49 0.864087 2 S s
14 -0.736250 1 C s 106 -0.679287 4 H py
Vector 92 Occ=0.000000D+00 E= 3.468051D+00
MO Center= -3.5D-01, -2.6D-01, 4.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.616020 1 C pz 26 1.615014 1 C d 1
33 1.515736 2 S s 99 -1.443729 4 H s
45 1.049542 2 S pz 8 -0.905423 1 C py
10 -0.905707 1 C s 23 0.904858 1 C d -2
5 -0.750550 1 C pz 13 0.725046 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.537936D+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 1.934144 1 C s 14 -1.650040 1 C s
49 1.326141 2 S s 33 -1.267939 2 S s
25 0.840703 1 C d 0 99 -0.735143 4 H s
24 -0.713545 1 C d -1 13 -0.703298 1 C pz
22 0.700879 1 C d 2 43 -0.642975 2 S px
Vector 94 Occ=0.000000D+00 E= 3.921703D+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 1.028911 4 H py 106 -0.845239 4 H py
104 0.576477 4 H pz 107 -0.473570 4 H pz
12 0.384546 1 C py 20 -0.329679 1 C d 0
25 0.303149 1 C d 0 19 -0.233080 1 C d -1
13 0.215453 1 C pz 24 0.214324 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.006514D+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 -1.124526 4 H px 102 1.114940 4 H px
33 1.002891 2 S s 11 0.964920 1 C px
49 0.873339 2 S s 13 0.647025 1 C pz
84 -0.644022 3 Cl s 104 0.431485 4 H pz
15 0.398416 1 C px 107 -0.370968 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.734373D+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 1.743877 1 C s 100 -1.353517 4 H s
104 -1.029939 4 H pz 9 -0.653291 1 C pz
103 0.577054 4 H py 107 0.537276 4 H pz
84 0.525757 3 Cl s 19 0.510716 1 C d -1
102 0.507701 4 H px 21 -0.456266 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.972504D+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 3.032003 2 S s 30 -2.556860 2 S s
32 -1.939382 2 S s 49 1.814675 2 S s
14 -1.592117 1 C s 10 1.196664 1 C s
17 1.030054 1 C pz 45 -0.675270 2 S pz
16 -0.577118 1 C py 43 -0.484277 2 S px
Vector 98 Occ=0.000000D+00 E= 9.807548D+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 3.201384 3 Cl s 65 -2.677859 3 Cl s
67 -2.092605 3 Cl s 84 -2.033122 3 Cl s
68 1.848643 3 Cl s 14 1.321867 1 C s
10 -0.909923 1 C s 15 0.797151 1 C px
85 0.789236 3 Cl px 49 0.543964 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738054D+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 1.199791 2 S py 35 -1.057812 2 S py
41 -0.827767 2 S py 39 0.672219 2 S pz
36 -0.592671 2 S pz 44 0.522149 2 S py
42 -0.463781 2 S pz 47 -0.298592 2 S py
45 0.292550 2 S pz 48 -0.167295 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741810D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.136842 2 S px 34 -0.999779 2 S px
40 -0.796217 2 S px 39 -0.680932 2 S pz
36 0.598822 2 S pz 43 0.538291 2 S px
42 0.476791 2 S pz 38 0.381514 2 S py
35 -0.335509 2 S py 45 -0.309232 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767458D+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 1.178596 1 C s 14 -1.148182 1 C s
33 -1.106513 2 S s 49 1.069605 2 S s
39 -1.014231 2 S pz 36 0.874990 2 S pz
45 -0.839760 2 S pz 42 0.806444 2 S pz
37 -0.797751 2 S px 34 0.688337 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365559D+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 -2.200821 1 C s 1 2.025166 1 C s
99 -0.678143 4 H s 6 0.660471 1 C s
49 -0.527627 2 S s 14 0.445506 1 C s
72 -0.265635 3 Cl px 69 -0.257129 3 Cl px
17 -0.252737 1 C pz 107 0.230848 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587297D+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 3.003688 3 Cl py 70 2.975454 3 Cl py
76 -2.114372 3 Cl py 74 1.682905 3 Cl pz
71 1.667086 3 Cl pz 77 -1.184639 3 Cl pz
79 1.106566 3 Cl py 80 0.619986 3 Cl pz
82 -0.525530 3 Cl py 83 -0.294444 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603175D+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 2.999589 3 Cl pz 71 2.975721 3 Cl pz
77 -2.137791 3 Cl pz 73 -1.680609 3 Cl py
70 -1.667236 3 Cl py 76 1.197761 3 Cl py
80 1.166948 3 Cl pz 49 0.796027 2 S s
79 -0.653817 3 Cl py 14 -0.612916 1 C s
Vector 105 Occ=0.000000D+00 E= 2.702945D+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 3.526034 3 Cl px 72 3.520758 3 Cl px
75 -2.728881 3 Cl px 78 1.971491 3 Cl px
10 1.607330 1 C s 68 -1.369834 3 Cl s
14 -1.262087 1 C s 84 0.807370 3 Cl s
11 0.740711 1 C px 49 0.523143 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893320D+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 1.880802 2 S s 28 -1.538687 2 S s
30 -1.365948 2 S s 31 0.913299 2 S s
32 -0.417572 2 S s 49 0.381004 2 S s
14 -0.339105 1 C s 10 0.226794 1 C s
17 0.220804 1 C pz 16 -0.123712 1 C py
Vector 107 Occ=0.000000D+00 E= 2.160097D+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 1.918744 3 Cl s 63 -1.542480 3 Cl s
65 -1.457330 3 Cl s 66 0.998542 3 Cl s
67 -0.475291 3 Cl s 84 -0.468608 3 Cl s
68 0.417524 3 Cl s 14 0.295365 1 C s
10 -0.198782 1 C s 15 0.187289 1 C px
center of mass
--------------
x = 0.01662827 y = -0.02645733 z = 0.04722156
moments of inertia (a.u.)
------------------
151.702949448218 103.351795627816 -184.465526870284
103.351795627816 518.162662282512 64.689149488980
-184.465526870284 64.689149488980 438.947508272972
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 -0.053412 0.659446 0.659446 -1.372304
1 0 1 0 -0.233428 0.608141 0.608141 -1.449709
1 0 0 1 0.416628 -1.085419 -1.085419 2.587466
2 2 0 0 -23.882942 -111.796950 -111.796950 199.710957
2 1 1 0 0.206689 25.061095 25.061095 -49.915501
2 1 0 1 -0.368905 -44.729834 -44.729834 89.090763
2 0 2 0 -23.150353 -21.045572 -21.045572 18.940792
2 0 1 1 -0.346849 16.729606 16.729606 -33.806061
2 0 0 2 -22.725623 -41.531818 -41.531818 60.338013
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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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=pbe0 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 -0.768885 -0.465978 0.831685 0.000181 -0.000111 0.000197
2 S -2.345067 0.789194 -1.408576 0.000095 0.000070 -0.000125
3 Cl 2.492267 -0.582335 1.039371 -0.000397 0.000048 -0.000086
4 H -1.606457 -1.381234 2.465255 0.000121 -0.000008 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.17 |
----------------------------------------
| WALL | 0.00 | 4.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -896.76759687 -4.0D-05 0.00040 0.00013 0.00509 0.01207 42.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.59445 0.00007
2 Stretch 1 3 1.73032 -0.00040
3 Stretch 1 4 1.08549 -0.00003
4 Bend 2 1 3 125.71659 -0.00012
5 Bend 2 1 4 124.35944 0.00012
6 Bend 3 1 4 109.92397 -0.00000
7 Torsion 2 1 3 4 179.99993 -0.00000
8 Torsion 2 1 4 3 -179.99993 0.00000
9 Torsion 3 1 2 4 -179.99992 0.00000
10 Torsion 2 4 1 3 179.99993 -0.00000
11 Torsion 3 2 1 4 179.99992 -0.00000
12 Torsion 2 3 1 4 -179.99993 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 42.7
Time prior to 1st pass: 42.7
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 -896.7675970536 -1.02D+03 2.10D-05 1.99D-06 43.3
d= 0,ls=0.0,diis 2 -896.7675974478 -3.94D-07 6.78D-06 1.19D-07 43.9
Total DFT energy = -896.767597447782
One electron energy = -1479.458846415218
Coulomb energy = 520.036208278891
Exchange-Corr. energy = -59.343670052793
Nuclear repulsion energy = 121.998710741338
Numeric. integr. density = 40.000000076624
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017609D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903345D+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 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035922D+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 0.563392 1 C s 2 0.463665 1 C s
Vector 4 Occ=2.000000D+00 E=-9.570275D+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 0.608719 3 Cl s 65 0.500616 3 Cl s
64 -0.327807 3 Cl s 63 -0.121818 3 Cl s
67 0.058038 3 Cl s 84 0.029569 3 Cl s
68 -0.027231 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.018649D+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 0.590925 2 S s 30 0.520559 2 S s
29 -0.321037 2 S s 28 -0.119634 2 S s
32 0.052924 2 S s
Vector 6 Occ=2.000000D+00 E=-7.306596D+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 1.227033 3 Cl px 72 0.329460 3 Cl px
71 0.084729 3 Cl pz 75 0.054152 3 Cl px
70 -0.047470 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.298630D+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 1.074309 3 Cl py 71 0.601914 3 Cl pz
73 0.288393 3 Cl py 74 0.161581 3 Cl pz
76 0.046487 3 Cl py 77 0.026046 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.296757D+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 1.071048 3 Cl pz 70 -0.600086 3 Cl py
74 0.287500 3 Cl pz 73 -0.161081 3 Cl py
69 -0.097170 3 Cl px 77 0.046152 3 Cl pz
72 -0.026083 3 Cl px 76 -0.025858 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.954566D+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 0.511610 2 S pz 37 0.398020 2 S px
38 -0.286651 2 S py 36 0.272073 2 S pz
34 0.211657 2 S px 35 -0.152441 2 S py
42 0.042482 2 S pz 40 0.033012 2 S px
Vector 10 Occ=2.000000D+00 E=-5.954365D+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 0.618736 2 S py 39 0.346671 2 S pz
35 0.328816 2 S py 36 0.184232 2 S pz
41 0.049938 2 S py 42 0.027980 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.946202D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.586861 2 S px 39 -0.347454 2 S pz
34 0.312287 2 S px 38 0.194672 2 S py
36 -0.184899 2 S pz 35 0.103595 2 S py
40 0.046616 2 S px 42 -0.027616 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.320666D-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 0.467779 3 Cl s 68 0.440319 3 Cl s
66 -0.313869 3 Cl s 6 0.283930 1 C s
65 -0.166266 3 Cl s 32 0.164482 2 S s
84 -0.141008 3 Cl s 49 0.108503 2 S s
2 -0.106562 1 C s 31 -0.095623 2 S s
Vector 13 Occ=2.000000D+00 E=-8.122188D-01
MO Center= -3.7D-01, 1.6D-02, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.454384 2 S s 67 -0.336148 3 Cl s
68 -0.324705 3 Cl s 33 0.265264 2 S s
31 -0.256855 2 S s 6 0.227900 1 C s
66 0.219593 3 Cl s 30 -0.149905 2 S s
10 0.139198 1 C s 14 -0.126123 1 C s
Vector 14 Occ=2.000000D+00 E=-6.255534D-01
MO Center= -3.0D-01, -2.2D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.366991 2 S s 6 -0.289764 1 C s
33 0.275708 2 S s 68 0.238143 3 Cl s
10 -0.215183 1 C s 67 0.208575 3 Cl s
31 -0.199310 2 S s 99 -0.195368 4 H s
78 0.159315 3 Cl px 9 -0.140346 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.011402D-01
MO Center= 2.4D-01, -2.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.325890 3 Cl px 7 -0.214663 1 C px
69 -0.200831 3 Cl px 99 0.170048 4 H s
68 0.167929 3 Cl s 75 0.142780 3 Cl px
9 0.138237 1 C pz 43 -0.137832 2 S px
3 -0.133716 1 C px 67 0.133157 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.485725D-01
MO Center= -6.8D-01, 2.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326238 2 S s 32 0.283957 2 S s
45 -0.273919 2 S pz 78 -0.206018 3 Cl px
43 -0.174841 2 S px 31 -0.156938 2 S s
9 0.153858 1 C pz 44 0.153471 2 S py
7 0.152210 1 C px 42 -0.148610 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.154087D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.366468 3 Cl py 70 -0.219776 3 Cl py
80 0.205324 3 Cl pz 8 0.199565 1 C py
82 0.187719 3 Cl py 44 0.175808 2 S py
76 0.158859 3 Cl py 12 0.147331 1 C py
71 -0.123136 3 Cl pz 4 0.119323 1 C py
Vector 18 Occ=2.000000D+00 E=-3.476132D-01
MO Center= 9.8D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.474707 3 Cl pz 83 0.298205 3 Cl pz
71 -0.285295 3 Cl pz 79 -0.265969 3 Cl py
77 0.212571 3 Cl pz 82 -0.167078 3 Cl py
70 0.159845 3 Cl py 76 -0.119099 3 Cl py
49 -0.110221 2 S s 45 0.102244 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.199080D-01
MO Center= -1.3D-01, 2.9D-02, -5.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.350678 2 S py 79 -0.332435 3 Cl py
82 -0.223633 3 Cl py 45 0.196478 2 S pz
70 0.197167 3 Cl py 80 -0.186256 3 Cl pz
41 0.168069 2 S py 47 0.163242 2 S py
76 -0.147152 3 Cl py 8 0.136813 1 C py
Vector 20 Occ=2.000000D+00 E=-2.696450D-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 0.469674 2 S px 46 0.279056 2 S px
45 -0.271880 2 S pz 40 0.224443 2 S px
78 0.160203 3 Cl px 37 -0.157398 2 S px
48 -0.155418 2 S pz 44 0.152330 2 S py
42 -0.128275 2 S pz 49 0.116140 2 S s
Vector 21 Occ=0.000000D+00 E=-1.029943D-01
MO Center= -6.3D-01, 6.4D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373186 1 C py 44 -0.362550 2 S py
47 -0.322165 2 S py 8 0.292910 1 C py
16 0.223870 1 C py 13 0.209089 1 C pz
45 -0.203129 2 S pz 4 0.183306 1 C py
48 -0.180503 2 S pz 9 0.164111 1 C pz
Vector 22 Occ=0.000000D+00 E=-3.325376D-03
MO Center= -3.0D-01, -5.8D-01, 1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.748522 1 C s 101 -1.791743 4 H s
84 -1.324221 3 Cl s 49 -1.102067 2 S s
10 0.754692 1 C s 85 0.629142 3 Cl px
81 0.376751 3 Cl px 6 0.308337 1 C s
50 -0.308063 2 S px 52 -0.290411 2 S pz
Vector 23 Occ=0.000000D+00 E= 8.138642D-03
MO Center= 3.5D-01, -5.4D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.884820 3 Cl s 101 -2.242868 4 H s
14 -1.858743 1 C s 15 -1.848189 1 C px
85 -1.264537 3 Cl px 17 0.837719 1 C pz
50 0.590865 2 S px 16 -0.469359 1 C py
49 0.345804 2 S s 68 0.269626 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.084856D-02
MO Center= -1.6D+00, 9.2D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.268053 3 Cl s 49 1.128012 2 S s
52 -0.929043 2 S pz 15 -0.736560 1 C px
101 -0.713368 4 H s 17 0.678603 1 C pz
85 -0.548642 3 Cl px 14 -0.530918 1 C s
51 0.520523 2 S py 50 -0.506936 2 S px
Vector 25 Occ=0.000000D+00 E= 4.346818D-02
MO Center= 2.1D-01, 9.8D-02, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.065448 2 S s 101 -2.895367 4 H s
17 2.604028 1 C pz 84 -1.747057 3 Cl s
50 1.602119 2 S px 15 1.480510 1 C px
16 -1.458982 1 C py 85 1.155819 3 Cl px
52 1.050338 2 S pz 14 -0.713391 1 C s
Vector 26 Occ=0.000000D+00 E= 5.706056D-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 1.049329 2 S py 47 -0.635771 2 S py
52 0.587915 2 S pz 48 -0.356210 2 S pz
86 0.321415 3 Cl py 82 -0.235104 3 Cl py
16 0.220426 1 C py 87 0.180083 3 Cl pz
83 -0.131724 3 Cl pz 17 0.123497 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.970156D-02
MO Center= -1.2D+00, -3.9D-02, 7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.111258 2 S s 14 -4.653489 1 C s
101 -2.547550 4 H s 52 2.513723 2 S pz
17 2.248470 1 C pz 51 -1.408387 2 S py
16 -1.259771 1 C py 87 -0.762778 3 Cl pz
15 0.597776 1 C px 50 0.573420 2 S px
Vector 28 Occ=0.000000D+00 E= 9.338966D-02
MO Center= -3.1D-01, -1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.044287 1 C s 84 -4.235655 3 Cl s
15 3.168776 1 C px 101 -1.867341 4 H s
50 -1.253617 2 S px 49 1.205756 2 S s
52 0.945781 2 S pz 87 0.837580 3 Cl pz
85 0.611563 3 Cl px 51 -0.529897 2 S py
Vector 29 Occ=0.000000D+00 E= 9.370342D-02
MO Center= 2.5D-01, -2.6D-02, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.359493 2 S py 86 -1.149727 3 Cl py
52 0.761693 2 S pz 87 -0.644173 3 Cl pz
47 -0.471980 2 S py 82 0.460582 3 Cl py
16 -0.406801 1 C py 48 -0.264440 2 S pz
83 0.258056 3 Cl pz 17 -0.227921 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.016774D-01
MO Center= 9.1D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.985727 3 Cl s 50 -1.286624 2 S px
49 -1.239723 2 S s 81 -1.075783 3 Cl px
85 1.024412 3 Cl px 10 -0.887944 1 C s
15 -0.857858 1 C px 46 0.766852 2 S px
100 0.656660 4 H s 17 -0.576760 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.139754D-01
MO Center= -1.2D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.564007 1 C py 86 -1.584101 3 Cl py
17 1.436548 1 C pz 51 -1.415584 2 S py
87 -0.887539 3 Cl pz 52 -0.793127 2 S pz
12 -0.393135 1 C py 82 0.348027 3 Cl py
13 -0.220266 1 C pz 83 0.194993 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.214326D-01
MO Center= 1.1D-01, -2.1D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.116150 2 S s 17 3.506974 1 C pz
15 3.365131 1 C px 84 -2.195645 3 Cl s
101 -2.075636 4 H s 16 -1.964882 1 C py
87 -1.779536 3 Cl pz 14 -1.401849 1 C s
86 0.997038 3 Cl py 33 0.899142 2 S s
Vector 33 Occ=0.000000D+00 E= 1.284418D-01
MO Center= -5.2D-01, -2.6D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.600021 1 C s 49 -11.420864 2 S s
101 4.471972 4 H s 17 -4.335248 1 C pz
84 -4.297565 3 Cl s 16 2.428952 1 C py
50 -2.214267 2 S px 52 -1.273850 2 S pz
15 1.210521 1 C px 85 1.176435 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.393050D-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 13.208991 1 C s 101 -6.252658 4 H s
49 -5.024977 2 S s 15 -2.998090 1 C px
17 1.949244 1 C pz 52 -1.295931 2 S pz
16 -1.092121 1 C py 48 -1.016598 2 S pz
100 -0.962605 4 H s 85 0.877247 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.554305D-01
MO Center= -9.3D-01, 3.4D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.544621 1 C s 49 -13.665983 2 S s
84 -9.076024 3 Cl s 52 -4.110432 2 S pz
17 -3.346966 1 C pz 50 -3.242752 2 S px
85 3.033595 3 Cl px 51 2.302990 2 S py
16 1.875241 1 C py 101 1.846236 4 H s
Vector 36 Occ=0.000000D+00 E= 1.822007D-01
MO Center= -1.2D-01, -6.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.135841 2 S s 84 -9.373724 3 Cl s
17 8.941356 1 C pz 14 -8.330926 1 C s
15 6.356852 1 C px 101 -5.616328 4 H s
52 5.112256 2 S pz 16 -5.009649 1 C py
85 3.094763 3 Cl px 50 3.077580 2 S px
Vector 37 Occ=0.000000D+00 E= 2.036254D-01
MO Center= -2.6D-01, -3.7D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.734807 3 Cl s 14 -10.281823 1 C s
49 6.498063 2 S s 15 -5.858725 1 C px
17 5.777327 1 C pz 101 -5.360559 4 H s
100 -3.748664 4 H s 85 -3.342406 3 Cl px
16 -3.236922 1 C py 50 1.493952 2 S px
Vector 38 Occ=0.000000D+00 E= 3.222382D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.155490 2 S py 51 -1.540707 2 S py
48 1.207681 2 S pz 52 -0.863229 2 S pz
44 -0.709203 2 S py 45 -0.397353 2 S pz
60 -0.182555 2 S d 0 93 -0.158920 3 Cl d -2
12 -0.138569 1 C py 86 0.136174 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.311758D-01
MO Center= -8.2D-01, 5.2D-01, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.354571 2 S s 14 -4.092156 1 C s
17 4.046731 1 C pz 48 2.372116 2 S pz
16 -2.267298 1 C py 101 -1.938780 4 H s
100 -1.370494 4 H s 15 1.356636 1 C px
47 -1.329051 2 S py 46 1.099975 2 S px
Vector 40 Occ=0.000000D+00 E= 3.395144D-01
MO Center= -1.3D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.664151 2 S s 46 2.556228 2 S px
15 1.911361 1 C px 50 -1.778135 2 S px
84 -1.773961 3 Cl s 52 1.215312 2 S pz
100 0.902176 4 H s 101 -0.903504 4 H s
17 0.829656 1 C pz 43 -0.814068 2 S px
Vector 41 Occ=0.000000D+00 E= 3.610483D-01
MO Center= -6.1D-01, 1.1D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.719925 2 S py 58 -0.463444 2 S d -2
48 0.403365 2 S pz 51 -0.325967 2 S py
16 -0.283774 1 C py 61 0.259659 2 S d 1
44 -0.252218 2 S py 23 -0.230789 1 C d -2
60 0.227209 2 S d 0 93 0.227828 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.797273D-01
MO Center= 8.7D-02, 7.0D-03, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.722078 2 S py 51 -0.532371 2 S py
82 0.489199 3 Cl py 86 -0.466248 3 Cl py
48 0.404560 2 S pz 44 -0.376538 2 S py
16 0.357772 1 C py 52 -0.298276 2 S pz
95 -0.288054 3 Cl d 0 93 0.285661 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.877648D-01
MO Center= -7.4D-02, -1.0D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.385473 1 C px 84 -1.777377 3 Cl s
100 1.516568 4 H s 101 1.488017 4 H s
81 1.429051 3 Cl px 46 -1.413959 2 S px
17 -1.229458 1 C pz 85 -0.870938 3 Cl px
10 0.865519 1 C s 33 -0.838114 2 S s
Vector 44 Occ=0.000000D+00 E= 3.949930D-01
MO Center= -2.2D-01, 7.3D-02, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.150559 1 C s 101 -2.955907 4 H s
17 2.564124 1 C pz 84 -2.236434 3 Cl s
100 -2.226620 4 H s 85 1.504867 3 Cl px
16 -1.436626 1 C py 81 -1.440436 3 Cl px
11 -1.179515 1 C px 49 1.162281 2 S s
Vector 45 Occ=0.000000D+00 E= 4.186450D-01
MO Center= 2.7D-01, -2.4D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.542733 1 C pz 49 3.451143 2 S s
101 -2.954500 4 H s 10 2.213218 1 C s
100 -2.212275 4 H s 16 -1.984922 1 C py
84 1.539637 3 Cl s 87 -1.446730 3 Cl pz
48 -1.421543 2 S pz 33 -1.226002 2 S s
Vector 46 Occ=0.000000D+00 E= 4.362598D-01
MO Center= 6.9D-01, -1.7D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.151709 3 Cl py 86 -0.869408 3 Cl py
83 0.645281 3 Cl pz 87 -0.487113 3 Cl pz
79 -0.475537 3 Cl py 95 0.360164 3 Cl d 0
58 0.344149 2 S d -2 80 -0.266434 3 Cl pz
94 0.254634 3 Cl d -1 93 0.236632 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.425795D-01
MO Center= 9.4D-01, -1.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817203 1 C s 49 -2.319315 2 S s
81 2.224579 3 Cl px 100 -2.057412 4 H s
84 -1.743560 3 Cl s 11 1.388978 1 C px
10 1.145936 1 C s 52 -1.010803 2 S pz
68 -0.988270 3 Cl s 101 -0.989512 4 H s
Vector 48 Occ=0.000000D+00 E= 4.587416D-01
MO Center= 3.1D-01, -1.7D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.890164 2 S s 100 -1.699284 4 H s
17 1.206740 1 C pz 13 1.108981 1 C pz
101 -1.095698 4 H s 46 0.925534 2 S px
81 0.924130 3 Cl px 11 0.914531 1 C px
14 -0.869332 1 C s 10 0.753638 1 C s
Vector 49 Occ=0.000000D+00 E= 4.807406D-01
MO Center= 5.5D-01, -6.6D-02, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.280797 3 Cl py 86 -0.901093 3 Cl py
47 -0.724529 2 S py 83 0.717609 3 Cl pz
79 -0.574074 3 Cl py 87 -0.504866 3 Cl pz
51 0.411648 2 S py 48 -0.405939 2 S pz
95 -0.368624 3 Cl d 0 80 -0.321644 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.862108D-01
MO Center= 4.3D-01, -2.8D-01, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.020345 2 S s 14 9.129757 1 C s
17 -4.854827 1 C pz 101 3.898277 4 H s
84 -2.803899 3 Cl s 16 2.720062 1 C py
52 -2.033599 2 S pz 50 -1.768872 2 S px
83 1.664374 3 Cl pz 51 1.139381 2 S py
Vector 51 Occ=0.000000D+00 E= 4.964915D-01
MO Center= 2.6D-01, -1.6D-01, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.991253 3 Cl py 83 0.555385 3 Cl pz
79 -0.521595 3 Cl py 86 -0.481199 3 Cl py
12 0.420058 1 C py 8 -0.408411 1 C py
51 0.397745 2 S py 16 -0.366216 1 C py
93 -0.333236 3 Cl d -2 60 0.306050 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.282247D-01
MO Center= -3.5D-01, -4.0D-01, 7.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.120930 3 Cl s 100 -3.730314 4 H s
11 -2.905404 1 C px 15 -1.931189 1 C px
81 -1.547655 3 Cl px 33 -1.304841 2 S s
10 1.075156 1 C s 13 0.970987 1 C pz
68 0.933804 3 Cl s 85 -0.820262 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.710348D-01
MO Center= -5.4D-01, -3.7D-01, 6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.491863 1 C py 16 -1.260142 1 C py
13 0.835858 1 C pz 51 0.800040 2 S py
8 -0.704992 1 C py 17 -0.706032 1 C pz
86 0.690062 3 Cl py 82 -0.664720 3 Cl py
47 -0.588107 2 S py 52 0.448246 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.125902D-01
MO Center= -6.9D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.206063 2 S s 14 3.921572 1 C s
13 -3.383440 1 C pz 100 3.191026 4 H s
49 -2.643731 2 S s 10 -2.552634 1 C s
12 1.895672 1 C py 17 -1.520299 1 C pz
99 1.492012 4 H s 32 1.189937 2 S s
Vector 55 Occ=0.000000D+00 E= 6.587597D-01
MO Center= -3.8D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.180548 1 C s 49 -2.519284 2 S s
11 2.019313 1 C px 10 -1.719058 1 C s
17 -1.041677 1 C pz 52 -0.990585 2 S pz
48 0.877629 2 S pz 33 0.853022 2 S s
83 -0.849684 3 Cl pz 15 -0.793170 1 C px
Vector 56 Occ=0.000000D+00 E= 6.966088D-01
MO Center= -4.3D-01, 6.0D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.731527 2 S s 10 6.234932 1 C s
14 -5.955816 1 C s 33 -4.564063 2 S s
84 -2.824705 3 Cl s 15 2.467680 1 C px
52 2.412100 2 S pz 11 -1.573615 1 C px
99 -1.572835 4 H s 48 -1.516036 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.569127D-01
MO Center= 4.7D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.521564 1 C s 84 -5.211060 3 Cl s
10 -2.553582 1 C s 15 2.027947 1 C px
13 -1.506882 1 C pz 99 1.483052 4 H s
85 1.351329 3 Cl px 49 -1.062337 2 S s
68 1.048338 3 Cl s 6 0.946694 1 C s
Vector 58 Occ=0.000000D+00 E= 8.092974D-01
MO Center= -3.1D-01, -2.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605401 1 C py 13 0.899507 1 C pz
47 -0.710967 2 S py 106 -0.702908 4 H py
82 -0.691846 3 Cl py 51 0.506646 2 S py
16 -0.502255 1 C py 93 0.465611 3 Cl d -2
48 -0.398334 2 S pz 107 -0.393826 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.268841D-01
MO Center= -2.3D-01, -1.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.294957 2 S s 14 -3.668093 1 C s
10 3.186002 1 C s 13 -3.101640 1 C pz
33 -3.055715 2 S s 17 2.393223 1 C pz
101 -1.837145 4 H s 99 1.760513 4 H s
12 1.737804 1 C py 84 1.568502 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.049715D-01
MO Center= -9.3D-01, 1.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.219956 2 S s 14 -4.113474 1 C s
17 2.462946 1 C pz 16 -1.379937 1 C py
15 1.370212 1 C px 32 -1.309262 2 S s
11 -1.135543 1 C px 6 -1.107109 1 C s
33 1.104087 2 S s 10 0.942326 1 C s
Vector 61 Occ=0.000000D+00 E= 9.689762D-01
MO Center= 6.4D-02, -3.0D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.139716 3 Cl s 10 -2.199063 1 C s
15 -1.733213 1 C px 49 -1.611584 2 S s
99 1.553827 4 H s 11 -1.428175 1 C px
85 -1.354013 3 Cl px 67 1.308564 3 Cl s
13 -0.835987 1 C pz 24 0.757081 1 C d -1
Vector 62 Occ=0.000000D+00 E= 1.012824D+00
MO Center= -3.3D-01, -2.5D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.194645 1 C d -2 26 -0.669333 1 C d 1
93 0.554021 3 Cl d -2 106 0.531193 4 H py
60 0.447198 2 S d 0 82 -0.424765 3 Cl py
59 0.316166 2 S d -1 96 -0.310406 3 Cl d 1
107 0.297617 4 H pz 44 0.264468 2 S py
Vector 63 Occ=0.000000D+00 E= 1.065359D+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 5.286343 2 S s 10 -4.487794 1 C s
11 2.886793 1 C px 13 2.451901 1 C pz
48 1.705884 2 S pz 12 -1.373749 1 C py
45 1.325531 2 S pz 99 1.229146 4 H s
105 -1.101184 4 H px 100 -1.054487 4 H s
Vector 64 Occ=0.000000D+00 E= 1.086701D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.181667 1 C d 0 106 -1.171332 4 H py
24 0.835435 1 C d -1 27 0.682235 1 C d 2
107 -0.656277 4 H pz 58 0.423093 2 S d -2
44 0.376510 2 S py 60 0.342815 2 S d 0
59 0.242362 2 S d -1 61 -0.237055 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.210290D+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 5.825839 3 Cl s 84 -3.999082 3 Cl s
11 -3.389595 1 C px 10 -2.917868 1 C s
14 2.560524 1 C s 67 -2.549126 3 Cl s
49 2.491488 2 S s 81 -2.470940 3 Cl px
85 1.968529 3 Cl px 15 1.786463 1 C px
Vector 66 Occ=0.000000D+00 E= 1.298167D+00
MO Center= -6.2D-01, -2.9D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.085618 1 C s 68 -2.701050 3 Cl s
100 -2.372637 4 H s 49 2.266872 2 S s
17 1.874708 1 C pz 27 1.744321 1 C d 2
14 -1.617263 1 C s 84 1.581283 3 Cl s
101 -1.502161 4 H s 78 1.388951 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.364784D+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 5.028745 2 S s 10 4.660237 1 C s
14 -4.545082 1 C s 33 -3.832605 2 S s
13 -2.598161 1 C pz 45 -2.287079 2 S pz
26 -2.012259 1 C d 1 17 1.916376 1 C pz
43 -1.681320 2 S px 12 1.455697 1 C py
Vector 68 Occ=0.000000D+00 E= 1.451798D+00
MO Center= -8.1D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.593857 1 C s 99 -4.706506 4 H s
100 -2.905821 4 H s 14 -2.836168 1 C s
107 2.201822 4 H pz 13 1.757790 1 C pz
105 -1.699058 4 H px 49 1.639792 2 S s
24 -1.559686 1 C d -1 11 -1.433123 1 C px
Vector 69 Occ=0.000000D+00 E= 1.690390D+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 1.820064 2 S py 41 -1.578058 2 S py
47 -1.180413 2 S py 45 1.019744 2 S pz
42 -0.884154 2 S pz 48 -0.661362 2 S pz
51 0.616175 2 S py 38 0.363013 2 S py
52 0.345232 2 S pz 39 0.203389 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.743520D+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 2.076878 2 S px 49 -1.582647 2 S s
40 -1.541342 2 S px 46 -1.173763 2 S px
14 0.930143 1 C s 101 0.861404 4 H s
42 0.822543 2 S pz 45 -0.824276 2 S pz
10 -0.798269 1 C s 17 -0.754945 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.933791D+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 -3.401851 2 S s 10 3.265432 1 C s
49 3.115630 2 S s 14 -3.021676 1 C s
45 -2.680623 2 S pz 43 -1.829799 2 S px
13 -1.782539 1 C pz 44 1.501897 2 S py
42 1.364993 2 S pz 11 -1.299919 1 C px
Vector 72 Occ=0.000000D+00 E= 2.154418D+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 0.815649 2 S d -2 58 -0.530809 2 S d -2
56 -0.456993 2 S d 1 79 0.425390 3 Cl py
76 -0.420021 3 Cl py 55 -0.388388 2 S d 0
61 0.297402 2 S d 1 82 -0.278157 3 Cl py
54 -0.274585 2 S d -1 80 0.238337 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.164613D+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 1.417420 1 C s 84 -1.098385 3 Cl s
57 -0.822341 2 S d 2 54 0.561478 2 S d -1
62 0.536890 2 S d 2 59 -0.387441 2 S d -1
15 0.374355 1 C px 56 -0.368280 2 S d 1
85 0.352688 3 Cl px 10 -0.325159 1 C s
Vector 74 Occ=0.000000D+00 E= 2.251285D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.728713 2 S d 0 60 -0.658886 2 S d 0
54 0.515194 2 S d -1 59 -0.465825 2 S d -1
53 0.438770 2 S d -2 57 0.420723 2 S d 2
58 -0.405628 2 S d -2 62 -0.380408 2 S d 2
12 0.365355 1 C py 79 0.261664 3 Cl py
Vector 75 Occ=0.000000D+00 E= 2.255516D+00
MO Center= -1.2D-01, 9.1D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.612427 2 S s 10 -1.131662 1 C s
80 1.054542 3 Cl pz 13 0.995640 1 C pz
77 -0.997985 3 Cl pz 61 -0.820688 2 S d 1
83 -0.736489 3 Cl pz 45 0.717326 2 S pz
56 0.692185 2 S d 1 100 -0.693545 4 H s
Vector 76 Occ=0.000000D+00 E= 2.267407D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.785483 3 Cl py 76 1.646691 3 Cl py
82 1.019435 3 Cl py 80 -1.000371 3 Cl pz
77 0.922609 3 Cl pz 70 -0.645850 3 Cl py
83 0.571169 3 Cl pz 86 -0.497163 3 Cl py
71 -0.361857 3 Cl pz 87 -0.278551 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.298376D+00
MO Center= -3.7D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.495554 2 S s 10 1.474885 1 C s
84 0.950085 3 Cl s 11 -0.901005 1 C px
45 -0.895878 2 S pz 100 -0.866185 4 H s
78 0.836320 3 Cl px 80 -0.776382 3 Cl pz
75 -0.729829 3 Cl px 59 0.715027 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.369563D+00
MO Center= 7.9D-01, -1.1D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.245235 1 C s 49 -2.825969 2 S s
10 -1.947966 1 C s 33 1.662557 2 S s
80 -1.000632 3 Cl pz 11 0.980711 1 C px
17 -0.915691 1 C pz 45 0.908660 2 S pz
84 -0.887073 3 Cl s 77 0.863474 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.372229D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809669 3 Cl d 0 89 0.572424 3 Cl d -1
95 -0.531020 3 Cl d 0 92 0.467463 3 Cl d 2
94 -0.375423 3 Cl d -1 97 -0.306585 3 Cl d 2
44 0.168960 2 S py 25 0.137268 1 C d 0
106 -0.098171 4 H py 24 0.097046 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.399038D+00
MO Center= 7.9D-01, -1.9D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.397428 2 S s 78 1.050474 3 Cl px
14 -0.871587 1 C s 75 -0.826223 3 Cl px
11 0.756580 1 C px 45 0.671879 2 S pz
10 -0.657900 1 C s 89 -0.619863 3 Cl d -1
68 -0.569554 3 Cl s 84 0.528717 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.452822D+00
MO Center= 8.7D-01, -1.6D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.854667 3 Cl s 14 -1.468894 1 C s
78 1.296427 3 Cl px 10 1.167060 1 C s
33 -1.142947 2 S s 75 -0.989999 3 Cl px
15 -0.970506 1 C px 81 -0.726493 3 Cl px
68 -0.681551 3 Cl s 43 -0.623709 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492620D+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 0.961995 3 Cl d -2 93 -0.828179 3 Cl d -2
91 -0.538986 3 Cl d 1 12 -0.462277 1 C py
96 0.464012 3 Cl d 1 23 -0.278881 1 C d -2
13 -0.259005 1 C pz 82 0.239173 3 Cl py
26 0.156252 1 C d 1 83 0.134004 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586778D+00
MO Center= 6.3D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.994881 2 S s 10 -2.671831 1 C s
14 1.846547 1 C s 99 1.474897 4 H s
45 1.332753 2 S pz 11 1.314808 1 C px
13 1.312151 1 C pz 43 0.957648 2 S px
100 -0.776983 4 H s 91 0.765086 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700129D+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 1.421783 1 C py 4 -1.142144 1 C py
9 0.796596 1 C pz 12 -0.800419 1 C py
5 -0.639920 1 C pz 16 0.503992 1 C py
13 -0.448459 1 C pz 51 -0.331571 2 S py
17 0.282377 1 C pz 47 0.272825 2 S py
Vector 85 Occ=0.000000D+00 E= 2.737240D+00
MO Center= 1.3D-01, -3.3D-01, 5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.799951 4 H s 13 -1.763550 1 C pz
68 -1.736350 3 Cl s 11 1.541743 1 C px
33 -1.445280 2 S s 78 1.142139 3 Cl px
14 1.079897 1 C s 10 1.027982 1 C s
12 0.988082 1 C py 98 -0.980989 4 H s
Vector 86 Occ=0.000000D+00 E= 2.788982D+00
MO Center= -7.8D-03, -4.4D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999054 1 C s 14 -4.328691 1 C s
99 -3.909129 4 H s 68 -2.474101 3 Cl s
49 1.958964 2 S s 78 1.822637 3 Cl px
107 1.157405 4 H pz 13 1.127385 1 C pz
98 1.119727 4 H s 75 -1.018587 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.185894D+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 0.680186 1 C d 0 25 -0.504822 1 C d 0
19 0.480884 1 C d -1 18 -0.429791 1 C d -2
22 0.392706 1 C d 2 103 0.390150 4 H py
24 -0.356901 1 C d -1 12 0.309780 1 C py
27 -0.291458 1 C d 2 23 0.260286 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.208831D+00
MO Center= -4.3D-01, -3.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.783368 4 H s 10 -1.752239 1 C s
7 1.220359 1 C px 33 1.055087 2 S s
24 0.960283 1 C d -1 100 -0.851481 4 H s
101 -0.844012 4 H s 17 0.828959 1 C pz
25 -0.775354 1 C d 0 84 0.773362 3 Cl s
Vector 89 Occ=0.000000D+00 E= 3.292962D+00
MO Center= -2.6D-01, -2.8D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.741706 3 Cl s 78 -2.157952 3 Cl px
7 -2.046861 1 C px 11 -1.337808 1 C px
10 -1.270948 1 C s 3 1.174429 1 C px
27 -1.125599 1 C d 2 75 0.919483 3 Cl px
25 0.838259 1 C d 0 97 0.789431 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.306131D+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 0.899586 1 C d -2 23 -0.654340 1 C d -2
21 -0.504019 1 C d 1 20 0.400559 1 C d 0
26 0.366612 1 C d 1 25 -0.338657 1 C d 0
19 0.283192 1 C d -1 24 -0.239428 1 C d -1
22 0.231261 1 C d 2 27 -0.195523 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.434854D+00
MO Center= -4.9D-01, -2.5D-01, 4.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.298764 4 H s 9 2.140630 1 C pz
10 1.827938 1 C s 107 1.213968 4 H pz
8 -1.199351 1 C py 100 -1.006580 4 H s
5 -0.986936 1 C pz 49 0.864809 2 S s
14 -0.741277 1 C s 106 -0.680162 4 H py
Vector 92 Occ=0.000000D+00 E= 3.468105D+00
MO Center= -3.5D-01, -2.6D-01, 4.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.614932 1 C d 1 9 1.606020 1 C pz
33 1.523540 2 S s 99 -1.428122 4 H s
45 1.051343 2 S pz 10 -0.928441 1 C s
23 0.904812 1 C d -2 8 -0.899820 1 C py
5 -0.746163 1 C pz 13 0.726651 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.538008D+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 1.923392 1 C s 14 -1.646362 1 C s
49 1.324107 2 S s 33 -1.259915 2 S s
25 0.841279 1 C d 0 99 -0.736952 4 H s
24 -0.711965 1 C d -1 13 -0.700090 1 C pz
22 0.702817 1 C d 2 43 -0.641982 2 S px
Vector 94 Occ=0.000000D+00 E= 3.921705D+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 1.028933 4 H py 106 -0.845195 4 H py
104 0.576489 4 H pz 107 -0.473545 4 H pz
12 0.384575 1 C py 20 -0.329563 1 C d 0
25 0.302999 1 C d 0 19 -0.232998 1 C d -1
13 0.215470 1 C pz 24 0.214218 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.006552D+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 -1.124274 4 H px 102 1.114729 4 H px
33 1.002483 2 S s 11 0.965216 1 C px
49 0.874363 2 S s 13 0.646525 1 C pz
84 -0.644972 3 Cl s 104 0.431849 4 H pz
15 0.399627 1 C px 107 -0.371720 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.734330D+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 1.741891 1 C s 100 -1.353094 4 H s
104 -1.029750 4 H pz 9 -0.653273 1 C pz
103 0.576948 4 H py 107 0.536976 4 H pz
84 0.525831 3 Cl s 19 0.510579 1 C d -1
102 0.508114 4 H px 21 -0.456445 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.972521D+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 3.032074 2 S s 30 -2.556883 2 S s
32 -1.939558 2 S s 49 1.816766 2 S s
14 -1.594942 1 C s 10 1.197462 1 C s
17 1.030057 1 C pz 45 -0.675437 2 S pz
16 -0.577120 1 C py 43 -0.484875 2 S px
Vector 98 Occ=0.000000D+00 E= 9.807504D+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 3.201356 3 Cl s 65 -2.677858 3 Cl s
67 -2.092516 3 Cl s 84 -2.032828 3 Cl s
68 1.848401 3 Cl s 14 1.319793 1 C s
10 -0.908003 1 C s 15 0.797963 1 C px
85 0.789175 3 Cl px 49 0.544929 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738042D+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 1.199791 2 S py 35 -1.057812 2 S py
41 -0.827767 2 S py 39 0.672219 2 S pz
36 -0.592671 2 S pz 44 0.522155 2 S py
42 -0.463781 2 S pz 47 -0.298581 2 S py
45 0.292553 2 S pz 48 -0.167289 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741798D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.136494 2 S px 34 -0.999472 2 S px
40 -0.795969 2 S px 39 -0.681374 2 S pz
36 0.599211 2 S pz 43 0.538114 2 S px
42 0.477104 2 S pz 38 0.381761 2 S py
35 -0.335727 2 S py 45 -0.309481 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767444D+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 1.178420 1 C s 14 -1.148261 1 C s
33 -1.106664 2 S s 49 1.070173 2 S s
39 -1.013918 2 S pz 36 0.874722 2 S pz
45 -0.839568 2 S pz 42 0.806182 2 S pz
37 -0.798266 2 S px 34 0.688784 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365549D+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 -2.200838 1 C s 1 2.025185 1 C s
99 -0.677974 4 H s 6 0.660532 1 C s
49 -0.528322 2 S s 14 0.446521 1 C s
72 -0.265259 3 Cl px 69 -0.256773 3 Cl px
17 -0.252864 1 C pz 107 0.230761 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587294D+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 3.003679 3 Cl py 70 2.975443 3 Cl py
76 -2.114348 3 Cl py 74 1.682900 3 Cl pz
71 1.667080 3 Cl pz 77 -1.184626 3 Cl pz
79 1.106521 3 Cl py 80 0.619961 3 Cl pz
82 -0.525544 3 Cl py 83 -0.294451 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603141D+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 2.999525 3 Cl pz 71 2.975646 3 Cl pz
77 -2.137668 3 Cl pz 73 -1.680573 3 Cl py
70 -1.667194 3 Cl py 76 1.197692 3 Cl py
80 1.166708 3 Cl pz 49 0.796102 2 S s
79 -0.653683 3 Cl py 14 -0.613048 1 C s
Vector 105 Occ=0.000000D+00 E= 2.702841D+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 3.525888 3 Cl px 72 3.520650 3 Cl px
75 -2.728519 3 Cl px 78 1.970480 3 Cl px
10 1.603409 1 C s 68 -1.367533 3 Cl s
14 -1.259587 1 C s 84 0.806800 3 Cl s
11 0.739728 1 C px 49 0.521389 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893320D+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 1.880803 2 S s 28 -1.538687 2 S s
30 -1.365956 2 S s 31 0.913313 2 S s
32 -0.417599 2 S s 49 0.381484 2 S s
14 -0.339649 1 C s 10 0.226889 1 C s
17 0.220825 1 C pz 16 -0.123724 1 C py
Vector 107 Occ=0.000000D+00 E= 2.160096D+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 1.918743 3 Cl s 63 -1.542480 3 Cl s
65 -1.457324 3 Cl s 66 0.998530 3 Cl s
67 -0.475266 3 Cl s 84 -0.468541 3 Cl s
68 0.417443 3 Cl s 14 0.294909 1 C s
10 -0.198367 1 C s 15 0.187472 1 C px
center of mass
--------------
x = 0.01674216 y = -0.02671664 z = 0.04768436
moments of inertia (a.u.)
------------------
151.693648368850 103.429230376156 -184.603734096349
103.429230376156 518.554666588885 64.685182658785
-184.603734096349 64.685182658785 439.344367176806
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 -0.054323 0.657112 0.657112 -1.368546
1 0 1 0 -0.233322 0.613166 0.613166 -1.459653
1 0 0 1 0.416439 -1.094387 -1.094387 2.605214
2 2 0 0 -23.878516 -111.893324 -111.893324 199.908133
2 1 1 0 0.205791 25.079760 25.079760 -49.953730
2 1 0 1 -0.367301 -44.763148 -44.763148 89.158995
2 0 2 0 -23.151157 -21.045277 -21.045277 18.939397
2 0 1 1 -0.345917 16.728828 16.728828 -33.803572
2 0 0 2 -22.727569 -41.530570 -41.530570 60.333571
Line search:
step= 1.00 grad=-9.6D-07 hess= 3.8D-07 energy= -896.767597 mode=accept
new step= 1.00 predicted energy= -896.767597
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 -0.40675659 -0.24641549 0.43980632
2 S 16.0000 -1.24158751 0.41746942 -0.74511158
3 Cl 17.0000 1.31952964 -0.30839633 0.55043569
4 H 1.0000 -0.85026754 -0.73069560 1.30416056
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.9987107413
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3685459071 -1.4596534359 2.6052141015
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 44.1
Time prior to 1st pass: 44.1
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 -896.7675974546 -1.02D+03 8.35D-06 8.20D-08 44.6
d= 0,ls=0.0,diis 2 -896.7675974333 2.13D-08 3.97D-06 2.29D-07 45.2
Total DFT energy = -896.767597433251
One electron energy = -1479.459120922899
Coulomb energy = 520.036492494668
Exchange-Corr. energy = -59.343679746359
Nuclear repulsion energy = 121.998710741338
Numeric. integr. density = 40.000000066229
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017608D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903341D+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 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035921D+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 0.563392 1 C s 2 0.463665 1 C s
Vector 4 Occ=2.000000D+00 E=-9.570275D+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 0.608719 3 Cl s 65 0.500616 3 Cl s
64 -0.327807 3 Cl s 63 -0.121818 3 Cl s
67 0.058038 3 Cl s 84 0.029569 3 Cl s
68 -0.027230 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.018610D+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 0.590925 2 S s 30 0.520558 2 S s
29 -0.321037 2 S s 28 -0.119634 2 S s
32 0.052924 2 S s
Vector 6 Occ=2.000000D+00 E=-7.306597D+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 1.227030 3 Cl px 72 0.329460 3 Cl px
71 0.084758 3 Cl pz 75 0.054151 3 Cl px
70 -0.047486 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.298630D+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 1.074309 3 Cl py 71 0.601914 3 Cl pz
73 0.288393 3 Cl py 74 0.161581 3 Cl pz
76 0.046487 3 Cl py 77 0.026046 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.296757D+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 1.071045 3 Cl pz 70 -0.600085 3 Cl py
74 0.287500 3 Cl pz 73 -0.161080 3 Cl py
69 -0.097203 3 Cl px 77 0.046152 3 Cl pz
72 -0.026092 3 Cl px 76 -0.025858 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.954527D+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 0.511604 2 S pz 37 0.398029 2 S px
38 -0.286648 2 S py 36 0.272070 2 S pz
34 0.211662 2 S px 35 -0.152439 2 S py
42 0.042482 2 S pz 40 0.033013 2 S px
Vector 10 Occ=2.000000D+00 E=-5.954325D+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 0.618735 2 S py 39 0.346671 2 S pz
35 0.328816 2 S py 36 0.184232 2 S pz
41 0.049938 2 S py 42 0.027980 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.946164D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.586854 2 S px 39 -0.347462 2 S pz
34 0.312284 2 S px 38 0.194677 2 S py
36 -0.184903 2 S pz 35 0.103598 2 S py
40 0.046616 2 S px 42 -0.027617 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.320562D-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 0.467792 3 Cl s 68 0.440329 3 Cl s
66 -0.313877 3 Cl s 6 0.283926 1 C s
65 -0.166270 3 Cl s 32 0.164469 2 S s
84 -0.141008 3 Cl s 49 0.108500 2 S s
2 -0.106561 1 C s 31 -0.095617 2 S s
Vector 13 Occ=2.000000D+00 E=-8.122131D-01
MO Center= -3.7D-01, 1.6D-02, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.454349 2 S s 67 -0.336152 3 Cl s
68 -0.324711 3 Cl s 33 0.265245 2 S s
31 -0.256838 2 S s 6 0.227928 1 C s
66 0.219595 3 Cl s 30 -0.149895 2 S s
10 0.139211 1 C s 14 -0.126122 1 C s
Vector 14 Occ=2.000000D+00 E=-6.255545D-01
MO Center= -3.0D-01, -2.2D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.367001 2 S s 6 -0.289734 1 C s
33 0.275710 2 S s 68 0.238116 3 Cl s
10 -0.215167 1 C s 67 0.208549 3 Cl s
31 -0.199318 2 S s 99 -0.195377 4 H s
78 0.159311 3 Cl px 9 -0.140370 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.011409D-01
MO Center= 2.4D-01, -2.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.325927 3 Cl px 7 -0.214679 1 C px
69 -0.200854 3 Cl px 99 0.170038 4 H s
68 0.167928 3 Cl s 75 0.142797 3 Cl px
9 0.138216 1 C pz 43 -0.137808 2 S px
3 -0.133727 1 C px 67 0.133149 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.485550D-01
MO Center= -6.8D-01, 2.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326278 2 S s 32 0.283992 2 S s
45 -0.273896 2 S pz 78 -0.205986 3 Cl px
43 -0.174870 2 S px 31 -0.156959 2 S s
9 0.153859 1 C pz 44 0.153458 2 S py
7 0.152189 1 C px 42 -0.148597 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.154026D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.366487 3 Cl py 70 -0.219788 3 Cl py
80 0.205335 3 Cl pz 8 0.199558 1 C py
82 0.187732 3 Cl py 44 0.175786 2 S py
76 0.158868 3 Cl py 12 0.147325 1 C py
71 -0.123142 3 Cl pz 4 0.119318 1 C py
Vector 18 Occ=2.000000D+00 E=-3.476131D-01
MO Center= 9.8D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.474703 3 Cl pz 83 0.298202 3 Cl pz
71 -0.285293 3 Cl pz 79 -0.265966 3 Cl py
77 0.212570 3 Cl pz 82 -0.167077 3 Cl py
70 0.159844 3 Cl py 76 -0.119099 3 Cl py
49 -0.110211 2 S s 45 0.102252 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.199000D-01
MO Center= -1.3D-01, 2.9D-02, -5.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.350670 2 S py 79 -0.332418 3 Cl py
82 -0.223627 3 Cl py 45 0.196473 2 S pz
70 0.197158 3 Cl py 80 -0.186247 3 Cl pz
41 0.168064 2 S py 47 0.163238 2 S py
76 -0.147146 3 Cl py 8 0.136835 1 C py
Vector 20 Occ=2.000000D+00 E=-2.696264D-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 0.469655 2 S px 46 0.279043 2 S px
45 -0.271897 2 S pz 40 0.224432 2 S px
78 0.160203 3 Cl px 37 -0.157392 2 S px
48 -0.155439 2 S pz 44 0.152339 2 S py
42 -0.128280 2 S pz 49 0.116078 2 S s
Vector 21 Occ=0.000000D+00 E=-1.029838D-01
MO Center= -6.3D-01, 6.4D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373182 1 C py 44 -0.362562 2 S py
47 -0.322181 2 S py 8 0.292903 1 C py
16 0.223885 1 C py 13 0.209086 1 C pz
45 -0.203136 2 S pz 4 0.183301 1 C py
48 -0.180511 2 S pz 9 0.164107 1 C pz
Vector 22 Occ=0.000000D+00 E=-3.326289D-03
MO Center= -3.0D-01, -5.8D-01, 1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.747892 1 C s 101 -1.792557 4 H s
84 -1.323731 3 Cl s 49 -1.101329 2 S s
10 0.754605 1 C s 85 0.628921 3 Cl px
81 0.376686 3 Cl px 6 0.308289 1 C s
50 -0.307811 2 S px 52 -0.290248 2 S pz
Vector 23 Occ=0.000000D+00 E= 8.137583D-03
MO Center= 3.5D-01, -5.4D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.885231 3 Cl s 101 -2.242366 4 H s
14 -1.859870 1 C s 15 -1.848224 1 C px
85 -1.264801 3 Cl px 17 0.837716 1 C pz
50 0.590912 2 S px 16 -0.469357 1 C py
49 0.346258 2 S s 68 0.269674 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.085585D-02
MO Center= -1.6D+00, 9.2D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.269273 3 Cl s 49 1.123071 2 S s
52 -0.929726 2 S pz 15 -0.737574 1 C px
101 -0.710617 4 H s 17 0.676304 1 C pz
85 -0.549576 3 Cl px 14 -0.530538 1 C s
51 0.520906 2 S py 50 -0.508561 2 S px
Vector 25 Occ=0.000000D+00 E= 4.347108D-02
MO Center= 2.1D-01, 9.8D-02, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.065940 2 S s 101 -2.895911 4 H s
17 2.604573 1 C pz 84 -1.745995 3 Cl s
50 1.601448 2 S px 15 1.479909 1 C px
16 -1.459287 1 C py 85 1.155375 3 Cl px
52 1.049233 2 S pz 14 -0.713140 1 C s
Vector 26 Occ=0.000000D+00 E= 5.706358D-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 1.049169 2 S py 47 -0.635753 2 S py
52 0.587826 2 S pz 48 -0.356199 2 S pz
86 0.321414 3 Cl py 82 -0.235120 3 Cl py
16 0.220593 1 C py 87 0.180082 3 Cl pz
83 -0.131733 3 Cl pz 17 0.123591 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.970372D-02
MO Center= -1.2D+00, -3.9D-02, 7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.111585 2 S s 14 -4.653606 1 C s
101 -2.547893 4 H s 52 2.513922 2 S pz
17 2.248812 1 C pz 51 -1.408499 2 S py
16 -1.259963 1 C py 87 -0.762864 3 Cl pz
15 0.597473 1 C px 50 0.573929 2 S px
Vector 28 Occ=0.000000D+00 E= 9.338992D-02
MO Center= -3.1D-01, -1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.041807 1 C s 84 -4.235184 3 Cl s
15 3.168821 1 C px 101 -1.867615 4 H s
50 -1.253152 2 S px 49 1.207901 2 S s
52 0.946369 2 S pz 87 0.837489 3 Cl pz
85 0.611085 3 Cl px 51 -0.530206 2 S py
Vector 29 Occ=0.000000D+00 E= 9.370432D-02
MO Center= 2.5D-01, -2.6D-02, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.359449 2 S py 86 -1.149858 3 Cl py
52 0.761655 2 S pz 87 -0.644259 3 Cl pz
47 -0.472033 2 S py 82 0.460598 3 Cl py
16 -0.406530 1 C py 48 -0.264466 2 S pz
83 0.258070 3 Cl pz 17 -0.227771 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.016776D-01
MO Center= 9.1D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.986002 3 Cl s 50 -1.286670 2 S px
49 -1.240478 2 S s 81 -1.075772 3 Cl px
85 1.024255 3 Cl px 10 -0.887896 1 C s
15 -0.858159 1 C px 46 0.766833 2 S px
100 0.656716 4 H s 17 -0.577447 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.139745D-01
MO Center= -1.2D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.564035 1 C py 86 -1.584004 3 Cl py
17 1.436563 1 C pz 51 -1.415781 2 S py
87 -0.887484 3 Cl pz 52 -0.793238 2 S pz
12 -0.393151 1 C py 82 0.347993 3 Cl py
13 -0.220275 1 C pz 83 0.194974 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.214320D-01
MO Center= 1.1D-01, -2.1D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.118560 2 S s 17 3.508076 1 C pz
15 3.365083 1 C px 84 -2.195386 3 Cl s
101 -2.076976 4 H s 16 -1.965498 1 C py
87 -1.779548 3 Cl pz 14 -1.403215 1 C s
86 0.997044 3 Cl py 33 0.899258 2 S s
Vector 33 Occ=0.000000D+00 E= 1.284421D-01
MO Center= -5.2D-01, -2.6D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.597934 1 C s 49 -11.420298 2 S s
101 4.474316 4 H s 17 -4.335961 1 C pz
84 -4.298957 3 Cl s 16 2.429351 1 C py
50 -2.214848 2 S px 52 -1.273851 2 S pz
15 1.212295 1 C px 85 1.176520 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.393038D-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 13.218655 1 C s 101 -6.249977 4 H s
49 -5.033836 2 S s 15 -2.997646 1 C px
17 1.946043 1 C pz 52 -1.297629 2 S pz
16 -1.090327 1 C py 48 -1.016890 2 S pz
100 -0.963087 4 H s 85 0.878186 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.554371D-01
MO Center= -9.3D-01, 3.4D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.540475 1 C s 49 -13.662017 2 S s
84 -9.076590 3 Cl s 52 -4.109559 2 S pz
17 -3.346301 1 C pz 50 -3.242462 2 S px
85 3.033691 3 Cl px 51 2.302501 2 S py
16 1.874868 1 C py 101 1.846449 4 H s
Vector 36 Occ=0.000000D+00 E= 1.822049D-01
MO Center= -1.2D-01, -6.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.135861 2 S s 84 -9.373406 3 Cl s
17 8.941229 1 C pz 14 -8.331276 1 C s
15 6.356570 1 C px 101 -5.616375 4 H s
52 5.112375 2 S pz 16 -5.009578 1 C py
85 3.094771 3 Cl px 50 3.077768 2 S px
Vector 37 Occ=0.000000D+00 E= 2.036234D-01
MO Center= -2.6D-01, -3.7D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.734270 3 Cl s 14 -10.281314 1 C s
49 6.498384 2 S s 15 -5.858598 1 C px
17 5.777672 1 C pz 101 -5.360885 4 H s
100 -3.748727 4 H s 85 -3.342168 3 Cl px
16 -3.237115 1 C py 50 1.493970 2 S px
Vector 38 Occ=0.000000D+00 E= 3.222478D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.155445 2 S py 51 -1.540658 2 S py
48 1.207655 2 S pz 52 -0.863202 2 S pz
44 -0.709191 2 S py 45 -0.397346 2 S pz
60 -0.182559 2 S d 0 93 -0.158939 3 Cl d -2
12 -0.138552 1 C py 86 0.136175 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.311858D-01
MO Center= -8.2D-01, 5.2D-01, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.355049 2 S s 14 -4.092269 1 C s
17 4.047251 1 C pz 48 2.371988 2 S pz
16 -2.267590 1 C py 101 -1.939206 4 H s
100 -1.370793 4 H s 15 1.356529 1 C px
47 -1.328979 2 S py 46 1.099828 2 S px
Vector 40 Occ=0.000000D+00 E= 3.395234D-01
MO Center= -1.3D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.664713 2 S s 46 2.556115 2 S px
15 1.911554 1 C px 50 -1.778008 2 S px
84 -1.774049 3 Cl s 52 1.215411 2 S pz
100 0.902141 4 H s 101 -0.903546 4 H s
17 0.829855 1 C pz 43 -0.814089 2 S px
Vector 41 Occ=0.000000D+00 E= 3.610610D-01
MO Center= -6.1D-01, 1.1D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.720045 2 S py 58 -0.463380 2 S d -2
48 0.403432 2 S pz 51 -0.326038 2 S py
16 -0.283745 1 C py 61 0.259623 2 S d 1
44 -0.252281 2 S py 23 -0.230809 1 C d -2
60 0.227187 2 S d 0 93 0.227876 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.797371D-01
MO Center= 8.7D-02, 6.9D-03, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.722011 2 S py 51 -0.532354 2 S py
82 0.489201 3 Cl py 86 -0.466266 3 Cl py
48 0.404522 2 S pz 44 -0.376528 2 S py
16 0.357817 1 C py 52 -0.298266 2 S pz
95 -0.288099 3 Cl d 0 93 0.285658 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.877703D-01
MO Center= -7.4D-02, -1.0D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.385174 1 C px 84 -1.775796 3 Cl s
100 1.517673 4 H s 101 1.489558 4 H s
81 1.429964 3 Cl px 46 -1.414233 2 S px
17 -1.230608 1 C pz 85 -0.871923 3 Cl px
10 0.865659 1 C s 33 -0.838022 2 S s
Vector 44 Occ=0.000000D+00 E= 3.950027D-01
MO Center= -2.2D-01, 7.3D-02, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.149877 1 C s 101 -2.954979 4 H s
17 2.563205 1 C pz 84 -2.236524 3 Cl s
100 -2.225546 4 H s 85 1.504127 3 Cl px
16 -1.436111 1 C py 81 -1.439837 3 Cl px
11 -1.179997 1 C px 49 1.161549 2 S s
Vector 45 Occ=0.000000D+00 E= 4.186486D-01
MO Center= 2.7D-01, -2.4D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.542352 1 C pz 49 3.450151 2 S s
101 -2.954403 4 H s 10 2.213263 1 C s
100 -2.212524 4 H s 16 -1.984708 1 C py
84 1.539176 3 Cl s 87 -1.446589 3 Cl pz
48 -1.421431 2 S pz 33 -1.225980 2 S s
Vector 46 Occ=0.000000D+00 E= 4.362661D-01
MO Center= 6.9D-01, -1.7D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.151795 3 Cl py 86 -0.869478 3 Cl py
83 0.645329 3 Cl pz 87 -0.487153 3 Cl pz
79 -0.475590 3 Cl py 95 0.360142 3 Cl d 0
58 0.344185 2 S d -2 80 -0.266464 3 Cl pz
94 0.254618 3 Cl d -1 93 0.236598 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.425786D-01
MO Center= 9.4D-01, -1.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817668 1 C s 49 -2.319549 2 S s
81 2.224385 3 Cl px 100 -2.057364 4 H s
84 -1.743881 3 Cl s 11 1.389006 1 C px
10 1.145614 1 C s 52 -1.010918 2 S pz
68 -0.988168 3 Cl s 101 -0.989441 4 H s
Vector 48 Occ=0.000000D+00 E= 4.587427D-01
MO Center= 3.1D-01, -1.7D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.890692 2 S s 100 -1.699417 4 H s
17 1.206974 1 C pz 13 1.109145 1 C pz
101 -1.095872 4 H s 46 0.925619 2 S px
81 0.923964 3 Cl px 11 0.914410 1 C px
14 -0.869709 1 C s 10 0.753503 1 C s
Vector 49 Occ=0.000000D+00 E= 4.807458D-01
MO Center= 5.5D-01, -6.6D-02, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.280942 3 Cl py 86 -0.901140 3 Cl py
47 -0.724607 2 S py 83 0.717689 3 Cl pz
79 -0.574154 3 Cl py 87 -0.504892 3 Cl pz
51 0.411754 2 S py 48 -0.405982 2 S pz
95 -0.368591 3 Cl d 0 80 -0.321688 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.862144D-01
MO Center= 4.3D-01, -2.8D-01, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.019801 2 S s 14 9.129704 1 C s
17 -4.854636 1 C pz 101 3.898236 4 H s
84 -2.804433 3 Cl s 16 2.719955 1 C py
52 -2.033554 2 S pz 50 -1.768826 2 S px
83 1.664317 3 Cl pz 51 1.139356 2 S py
Vector 51 Occ=0.000000D+00 E= 4.964940D-01
MO Center= 2.5D-01, -1.6D-01, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.990982 3 Cl py 83 0.555234 3 Cl pz
79 -0.521460 3 Cl py 86 -0.481014 3 Cl py
12 0.420048 1 C py 8 -0.408408 1 C py
51 0.397633 2 S py 16 -0.366238 1 C py
93 -0.333240 3 Cl d -2 60 0.306126 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.282233D-01
MO Center= -3.5D-01, -4.0D-01, 7.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.121067 3 Cl s 100 -3.730395 4 H s
11 -2.905360 1 C px 15 -1.931160 1 C px
81 -1.547549 3 Cl px 33 -1.304664 2 S s
10 1.075411 1 C s 13 0.971104 1 C pz
68 0.933733 3 Cl s 85 -0.820355 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.710320D-01
MO Center= -5.4D-01, -3.7D-01, 6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.491847 1 C py 16 -1.260139 1 C py
13 0.835849 1 C pz 51 0.800054 2 S py
8 -0.705008 1 C py 17 -0.706030 1 C pz
86 0.690040 3 Cl py 82 -0.664685 3 Cl py
47 -0.588123 2 S py 52 0.448254 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.125943D-01
MO Center= -6.9D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.205848 2 S s 14 3.922339 1 C s
13 -3.383307 1 C pz 100 3.190802 4 H s
49 -2.644484 2 S s 10 -2.552979 1 C s
12 1.895597 1 C py 17 -1.520465 1 C pz
99 1.492101 4 H s 32 1.189914 2 S s
Vector 55 Occ=0.000000D+00 E= 6.587631D-01
MO Center= -3.8D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.180629 1 C s 49 -2.519969 2 S s
11 2.019249 1 C px 10 -1.719501 1 C s
17 -1.041876 1 C pz 52 -0.990817 2 S pz
48 0.877787 2 S pz 33 0.853465 2 S s
83 -0.849702 3 Cl pz 15 -0.793444 1 C px
Vector 56 Occ=0.000000D+00 E= 6.966128D-01
MO Center= -4.3D-01, 6.0D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.731135 2 S s 10 6.234447 1 C s
14 -5.955029 1 C s 33 -4.564095 2 S s
84 -2.824973 3 Cl s 15 2.467691 1 C px
52 2.411960 2 S pz 11 -1.573523 1 C px
99 -1.572643 4 H s 48 -1.515935 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.569157D-01
MO Center= 4.7D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.521697 1 C s 84 -5.210969 3 Cl s
10 -2.553900 1 C s 15 2.027860 1 C px
13 -1.506805 1 C pz 99 1.483112 4 H s
85 1.351348 3 Cl px 49 -1.062500 2 S s
68 1.048342 3 Cl s 6 0.946712 1 C s
Vector 58 Occ=0.000000D+00 E= 8.092976D-01
MO Center= -3.1D-01, -2.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605425 1 C py 13 0.899520 1 C pz
47 -0.710979 2 S py 106 -0.702944 4 H py
82 -0.691839 3 Cl py 51 0.506657 2 S py
16 -0.502266 1 C py 93 0.465617 3 Cl d -2
48 -0.398341 2 S pz 107 -0.393846 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.268891D-01
MO Center= -2.3D-01, -1.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.295025 2 S s 14 -3.668257 1 C s
10 3.185932 1 C s 13 -3.101587 1 C pz
33 -3.055640 2 S s 17 2.393201 1 C pz
101 -1.837115 4 H s 99 1.760520 4 H s
12 1.737775 1 C py 84 1.568532 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.049861D-01
MO Center= -9.3D-01, 1.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.219806 2 S s 14 -4.113470 1 C s
17 2.462941 1 C pz 16 -1.379934 1 C py
15 1.370040 1 C px 32 -1.309275 2 S s
11 -1.135680 1 C px 6 -1.107106 1 C s
33 1.103924 2 S s 10 0.942250 1 C s
Vector 61 Occ=0.000000D+00 E= 9.689781D-01
MO Center= 6.4D-02, -3.0D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.139761 3 Cl s 10 -2.198824 1 C s
15 -1.733239 1 C px 49 -1.612121 2 S s
99 1.553618 4 H s 11 -1.428409 1 C px
85 -1.354044 3 Cl px 67 1.308595 3 Cl s
13 -0.836040 1 C pz 24 0.757006 1 C d -1
Vector 62 Occ=0.000000D+00 E= 1.012822D+00
MO Center= -3.3D-01, -2.5D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.194646 1 C d -2 26 -0.669334 1 C d 1
93 0.554016 3 Cl d -2 106 0.531206 4 H py
60 0.447205 2 S d 0 82 -0.424758 3 Cl py
59 0.316171 2 S d -1 96 -0.310403 3 Cl d 1
107 0.297625 4 H pz 44 0.264460 2 S py
Vector 63 Occ=0.000000D+00 E= 1.065360D+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 5.286541 2 S s 10 -4.487989 1 C s
11 2.886705 1 C px 13 2.451941 1 C pz
48 1.705931 2 S pz 12 -1.373772 1 C py
45 1.325573 2 S pz 99 1.229140 4 H s
105 -1.101144 4 H px 100 -1.054488 4 H s
Vector 64 Occ=0.000000D+00 E= 1.086704D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.181680 1 C d 0 106 -1.171294 4 H py
24 0.835444 1 C d -1 27 0.682243 1 C d 2
107 -0.656256 4 H pz 58 0.423113 2 S d -2
44 0.376527 2 S py 60 0.342832 2 S d 0
59 0.242375 2 S d -1 61 -0.237066 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.210286D+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 5.825933 3 Cl s 84 -3.999062 3 Cl s
11 -3.389600 1 C px 10 -2.918137 1 C s
14 2.560597 1 C s 67 -2.549112 3 Cl s
49 2.491334 2 S s 81 -2.470992 3 Cl px
85 1.968535 3 Cl px 15 1.786459 1 C px
Vector 66 Occ=0.000000D+00 E= 1.298162D+00
MO Center= -6.2D-01, -2.9D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.085562 1 C s 68 -2.700825 3 Cl s
100 -2.372776 4 H s 49 2.266902 2 S s
17 1.874763 1 C pz 27 1.744267 1 C d 2
14 -1.617113 1 C s 84 1.581176 3 Cl s
101 -1.502198 4 H s 78 1.388910 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.364787D+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 5.028718 2 S s 10 4.660006 1 C s
14 -4.544944 1 C s 33 -3.832578 2 S s
13 -2.598265 1 C pz 45 -2.287044 2 S pz
26 -2.012294 1 C d 1 17 1.916390 1 C pz
43 -1.681331 2 S px 12 1.455755 1 C py
Vector 68 Occ=0.000000D+00 E= 1.451791D+00
MO Center= -8.1D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.594050 1 C s 99 -4.706568 4 H s
100 -2.905708 4 H s 14 -2.836434 1 C s
107 2.201764 4 H pz 13 1.757699 1 C pz
105 -1.699090 4 H px 49 1.639990 2 S s
24 -1.559766 1 C d -1 11 -1.433125 1 C px
Vector 69 Occ=0.000000D+00 E= 1.690415D+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 1.820060 2 S py 41 -1.578061 2 S py
47 -1.180400 2 S py 45 1.019742 2 S pz
42 -0.884155 2 S pz 48 -0.661355 2 S pz
51 0.616168 2 S py 38 0.363014 2 S py
52 0.345228 2 S pz 39 0.203389 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.743542D+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 2.076838 2 S px 49 -1.582487 2 S s
40 -1.541340 2 S px 46 -1.173736 2 S px
14 0.929963 1 C s 101 0.861353 4 H s
42 0.822557 2 S pz 45 -0.824316 2 S pz
10 -0.798169 1 C s 17 -0.754854 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.933820D+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 -3.401860 2 S s 10 3.265446 1 C s
49 3.115688 2 S s 14 -3.021692 1 C s
45 -2.680638 2 S pz 43 -1.829818 2 S px
13 -1.782533 1 C pz 44 1.501905 2 S py
42 1.365002 2 S pz 11 -1.299958 1 C px
Vector 72 Occ=0.000000D+00 E= 2.154446D+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 0.815630 2 S d -2 58 -0.530794 2 S d -2
56 -0.456982 2 S d 1 79 0.425495 3 Cl py
76 -0.420117 3 Cl py 55 -0.388392 2 S d 0
61 0.297394 2 S d 1 82 -0.278219 3 Cl py
54 -0.274588 2 S d -1 80 0.238396 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.164640D+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 1.417342 1 C s 84 -1.098274 3 Cl s
57 -0.822338 2 S d 2 54 0.561474 2 S d -1
62 0.536884 2 S d 2 59 -0.387435 2 S d -1
15 0.374294 1 C px 56 -0.368270 2 S d 1
85 0.352667 3 Cl px 10 -0.325157 1 C s
Vector 74 Occ=0.000000D+00 E= 2.251313D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.728711 2 S d 0 60 -0.658884 2 S d 0
54 0.515192 2 S d -1 59 -0.465824 2 S d -1
53 0.438731 2 S d -2 57 0.420722 2 S d 2
58 -0.405596 2 S d -2 62 -0.380407 2 S d 2
12 0.365340 1 C py 79 0.261944 3 Cl py
Vector 75 Occ=0.000000D+00 E= 2.255531D+00
MO Center= -1.2D-01, 9.1D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.612326 2 S s 10 -1.131572 1 C s
80 1.054705 3 Cl pz 13 0.995594 1 C pz
77 -0.998121 3 Cl pz 61 -0.820632 2 S d 1
83 -0.736587 3 Cl pz 45 0.717317 2 S pz
56 0.692144 2 S d 1 100 -0.693467 4 H s
Vector 76 Occ=0.000000D+00 E= 2.267407D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.785414 3 Cl py 76 1.646628 3 Cl py
82 1.019403 3 Cl py 80 -1.000333 3 Cl pz
77 0.922574 3 Cl pz 70 -0.645825 3 Cl py
83 0.571152 3 Cl pz 86 -0.497143 3 Cl py
71 -0.361843 3 Cl pz 87 -0.278540 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.298389D+00
MO Center= -3.7D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.495176 2 S s 10 1.474523 1 C s
84 0.950234 3 Cl s 11 -0.900772 1 C px
45 -0.895646 2 S pz 100 -0.866240 4 H s
78 0.836518 3 Cl px 80 -0.776346 3 Cl pz
75 -0.729991 3 Cl px 59 0.714937 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.369567D+00
MO Center= 7.9D-01, -1.1D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.245247 1 C s 49 -2.825930 2 S s
10 -1.948030 1 C s 33 1.662550 2 S s
80 -1.000526 3 Cl pz 11 0.980686 1 C px
17 -0.915713 1 C pz 45 0.908664 2 S pz
84 -0.887164 3 Cl s 77 0.863381 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.372228D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809670 3 Cl d 0 89 0.572425 3 Cl d -1
95 -0.531021 3 Cl d 0 92 0.467463 3 Cl d 2
94 -0.375424 3 Cl d -1 97 -0.306585 3 Cl d 2
44 0.168956 2 S py 25 0.137269 1 C d 0
106 -0.098173 4 H py 24 0.097047 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.399038D+00
MO Center= 7.9D-01, -1.9D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.397577 2 S s 78 1.050529 3 Cl px
14 -0.871684 1 C s 75 -0.826264 3 Cl px
11 0.756679 1 C px 45 0.671962 2 S pz
10 -0.658026 1 C s 89 -0.619819 3 Cl d -1
68 -0.569606 3 Cl s 84 0.528856 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.452818D+00
MO Center= 8.7D-01, -1.6D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.854573 3 Cl s 14 -1.468816 1 C s
78 1.296249 3 Cl px 10 1.166990 1 C s
33 -1.142931 2 S s 75 -0.989847 3 Cl px
15 -0.970435 1 C px 81 -0.726401 3 Cl px
68 -0.681528 3 Cl s 43 -0.623706 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492619D+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 0.961990 3 Cl d -2 93 -0.828176 3 Cl d -2
91 -0.538983 3 Cl d 1 12 -0.462285 1 C py
96 0.464010 3 Cl d 1 23 -0.278884 1 C d -2
13 -0.259009 1 C pz 82 0.239127 3 Cl py
26 0.156253 1 C d 1 83 0.133978 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586779D+00
MO Center= 6.3D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.994941 2 S s 10 -2.672012 1 C s
14 1.846823 1 C s 99 1.475115 4 H s
45 1.332807 2 S pz 11 1.314891 1 C px
13 1.312076 1 C pz 43 0.957645 2 S px
100 -0.776977 4 H s 91 0.765042 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700132D+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 1.421781 1 C py 4 -1.142143 1 C py
9 0.796595 1 C pz 12 -0.800415 1 C py
5 -0.639920 1 C pz 16 0.503991 1 C py
13 -0.448456 1 C pz 51 -0.331570 2 S py
17 0.282376 1 C pz 47 0.272825 2 S py
Vector 85 Occ=0.000000D+00 E= 2.737242D+00
MO Center= 1.3D-01, -3.3D-01, 5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.800860 4 H s 13 -1.763910 1 C pz
68 -1.735714 3 Cl s 11 1.541504 1 C px
33 -1.445190 2 S s 78 1.141686 3 Cl px
14 1.080840 1 C s 10 1.026598 1 C s
12 0.988283 1 C py 98 -0.981245 4 H s
Vector 86 Occ=0.000000D+00 E= 2.788979D+00
MO Center= -7.5D-03, -4.4D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999299 1 C s 14 -4.328392 1 C s
99 -3.908397 4 H s 68 -2.474563 3 Cl s
49 1.959045 2 S s 78 1.822953 3 Cl px
107 1.157235 4 H pz 13 1.126968 1 C pz
98 1.119477 4 H s 75 -1.018798 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.185894D+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 0.680181 1 C d 0 25 -0.504818 1 C d 0
19 0.480880 1 C d -1 18 -0.429790 1 C d -2
22 0.392703 1 C d 2 103 0.390165 4 H py
24 -0.356899 1 C d -1 12 0.309791 1 C py
27 -0.291456 1 C d 2 23 0.260285 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.208829D+00
MO Center= -4.3D-01, -3.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.783287 4 H s 10 -1.752279 1 C s
7 1.220258 1 C px 33 1.055094 2 S s
24 0.960271 1 C d -1 100 -0.851519 4 H s
101 -0.844014 4 H s 17 0.828972 1 C pz
25 -0.775316 1 C d 0 84 0.773346 3 Cl s
Vector 89 Occ=0.000000D+00 E= 3.292962D+00
MO Center= -2.6D-01, -2.8D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.741728 3 Cl s 78 -2.157972 3 Cl px
7 -2.046923 1 C px 11 -1.337858 1 C px
10 -1.270793 1 C s 3 1.174457 1 C px
27 -1.125601 1 C d 2 75 0.919488 3 Cl px
25 0.838300 1 C d 0 97 0.789438 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.306131D+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 0.899586 1 C d -2 23 -0.654339 1 C d -2
21 -0.504019 1 C d 1 20 0.400560 1 C d 0
26 0.366612 1 C d 1 25 -0.338657 1 C d 0
19 0.283192 1 C d -1 24 -0.239428 1 C d -1
22 0.231261 1 C d 2 27 -0.195523 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.434858D+00
MO Center= -4.9D-01, -2.5D-01, 4.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.298684 4 H s 9 2.140493 1 C pz
10 1.828039 1 C s 107 1.213928 4 H pz
8 -1.199275 1 C py 100 -1.006561 4 H s
5 -0.986873 1 C pz 49 0.864748 2 S s
14 -0.741199 1 C s 106 -0.680139 4 H py
Vector 92 Occ=0.000000D+00 E= 3.468106D+00
MO Center= -3.5D-01, -2.6D-01, 4.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.614979 1 C d 1 9 1.606212 1 C pz
33 1.523566 2 S s 99 -1.428376 4 H s
45 1.051366 2 S pz 10 -0.928258 1 C s
23 0.904838 1 C d -2 8 -0.899928 1 C py
5 -0.746245 1 C pz 13 0.726714 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.538009D+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 1.923431 1 C s 14 -1.646393 1 C s
49 1.324117 2 S s 33 -1.259901 2 S s
25 0.841273 1 C d 0 99 -0.737005 4 H s
24 -0.711964 1 C d -1 13 -0.700088 1 C pz
22 0.702812 1 C d 2 43 -0.641970 2 S px
Vector 94 Occ=0.000000D+00 E= 3.921683D+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 1.028927 4 H py 106 -0.845195 4 H py
104 0.576486 4 H pz 107 -0.473545 4 H pz
12 0.384574 1 C py 20 -0.329574 1 C d 0
25 0.303007 1 C d 0 19 -0.233006 1 C d -1
13 0.215469 1 C pz 24 0.214223 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.006529D+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 -1.124278 4 H px 102 1.114719 4 H px
33 1.002465 2 S s 11 0.965202 1 C px
49 0.874382 2 S s 13 0.646514 1 C pz
84 -0.644978 3 Cl s 104 0.431850 4 H pz
15 0.399634 1 C px 107 -0.371721 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.734315D+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 1.741892 1 C s 100 -1.353090 4 H s
104 -1.029745 4 H pz 9 -0.653278 1 C pz
103 0.576945 4 H py 107 0.536970 4 H pz
84 0.525826 3 Cl s 19 0.510584 1 C d -1
102 0.508115 4 H px 21 -0.456449 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.972555D+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 3.032073 2 S s 30 -2.556884 2 S s
32 -1.939556 2 S s 49 1.816759 2 S s
14 -1.594932 1 C s 10 1.197452 1 C s
17 1.030055 1 C pz 45 -0.675431 2 S pz
16 -0.577118 1 C py 43 -0.484874 2 S px
Vector 98 Occ=0.000000D+00 E= 9.807503D+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 3.201356 3 Cl s 65 -2.677858 3 Cl s
67 -2.092515 3 Cl s 84 -2.032825 3 Cl s
68 1.848397 3 Cl s 14 1.319790 1 C s
10 -0.908000 1 C s 15 0.797961 1 C px
85 0.789175 3 Cl px 49 0.544931 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738046D+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 1.199791 2 S py 35 -1.057812 2 S py
41 -0.827766 2 S py 39 0.672218 2 S pz
36 -0.592671 2 S pz 44 0.522154 2 S py
42 -0.463781 2 S pz 47 -0.298580 2 S py
45 0.292552 2 S pz 48 -0.167289 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741802D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.136493 2 S px 34 -0.999472 2 S px
40 -0.795969 2 S px 39 -0.681374 2 S pz
36 0.599212 2 S pz 43 0.538112 2 S px
42 0.477104 2 S pz 38 0.381761 2 S py
35 -0.335727 2 S py 45 -0.309482 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767448D+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 1.178420 1 C s 14 -1.148261 1 C s
33 -1.106663 2 S s 49 1.070173 2 S s
39 -1.013917 2 S pz 36 0.874721 2 S pz
45 -0.839567 2 S pz 42 0.806182 2 S pz
37 -0.798266 2 S px 34 0.688784 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365550D+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 -2.200838 1 C s 1 2.025185 1 C s
99 -0.677973 4 H s 6 0.660531 1 C s
49 -0.528322 2 S s 14 0.446521 1 C s
72 -0.265259 3 Cl px 69 -0.256773 3 Cl px
17 -0.252864 1 C pz 107 0.230760 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587294D+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 3.003679 3 Cl py 70 2.975443 3 Cl py
76 -2.114348 3 Cl py 74 1.682900 3 Cl pz
71 1.667080 3 Cl pz 77 -1.184626 3 Cl pz
79 1.106521 3 Cl py 80 0.619961 3 Cl pz
82 -0.525544 3 Cl py 83 -0.294451 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603141D+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 2.999525 3 Cl pz 71 2.975646 3 Cl pz
77 -2.137669 3 Cl pz 73 -1.680573 3 Cl py
70 -1.667194 3 Cl py 76 1.197692 3 Cl py
80 1.166708 3 Cl pz 49 0.796102 2 S s
79 -0.653683 3 Cl py 14 -0.613049 1 C s
Vector 105 Occ=0.000000D+00 E= 2.702841D+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 3.525888 3 Cl px 72 3.520650 3 Cl px
75 -2.728519 3 Cl px 78 1.970480 3 Cl px
10 1.603409 1 C s 68 -1.367534 3 Cl s
14 -1.259588 1 C s 84 0.806802 3 Cl s
11 0.739728 1 C px 49 0.521388 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893321D+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 1.880803 2 S s 28 -1.538687 2 S s
30 -1.365956 2 S s 31 0.913313 2 S s
32 -0.417599 2 S s 49 0.381484 2 S s
14 -0.339649 1 C s 10 0.226889 1 C s
17 0.220825 1 C pz 16 -0.123724 1 C py
Vector 107 Occ=0.000000D+00 E= 2.160096D+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 1.918743 3 Cl s 63 -1.542480 3 Cl s
65 -1.457324 3 Cl s 66 0.998530 3 Cl s
67 -0.475266 3 Cl s 84 -0.468541 3 Cl s
68 0.417443 3 Cl s 14 0.294909 1 C s
10 -0.198367 1 C s 15 0.187472 1 C px
center of mass
--------------
x = 0.01674216 y = -0.02671664 z = 0.04768436
moments of inertia (a.u.)
------------------
151.693648368850 103.429230376156 -184.603734096349
103.429230376156 518.554666588885 64.685182658785
-184.603734096349 64.685182658785 439.344367176806
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 -0.054568 0.656989 0.656989 -1.368546
1 0 1 0 -0.233001 0.613326 0.613326 -1.459653
1 0 0 1 0.415865 -1.094674 -1.094674 2.605214
2 2 0 0 -23.879933 -111.894033 -111.894033 199.908133
2 1 1 0 0.205656 25.079693 25.079693 -49.953730
2 1 0 1 -0.367060 -44.763028 -44.763028 89.158995
2 0 2 0 -23.151159 -21.045278 -21.045278 18.939397
2 0 1 1 -0.346042 16.728765 16.728765 -33.803572
2 0 0 2 -22.727417 -41.530494 -41.530494 60.333571
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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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=pbe0 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 -0.768658 -0.465658 0.831113 0.000039 -0.000008 0.000013
2 S -2.346260 0.788903 -1.408057 0.000028 0.000001 -0.000002
3 Cl 2.493549 -0.582785 1.040173 -0.000119 0.000002 -0.000003
4 H -1.606773 -1.380814 2.464506 0.000051 0.000005 -0.000008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 4.11 |
----------------------------------------
| WALL | 0.00 | 4.11 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -896.76759743 -5.7D-07 0.00012 0.00004 0.00068 0.00128 50.3
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 1.59428 -0.00001
2 Stretch 1 3 1.73094 -0.00012
3 Stretch 1 4 1.08551 -0.00003
4 Bend 2 1 3 125.77817 -0.00001
5 Bend 2 1 4 124.30787 0.00003
6 Bend 3 1 4 109.91395 -0.00002
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
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -896.76759743 -5.7D-07 0.00012 0.00004 0.00068 0.00128 50.3
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 1.59428 -0.00001
2 Stretch 1 3 1.73094 -0.00012
3 Stretch 1 4 1.08551 -0.00003
4 Bend 2 1 3 125.77817 -0.00001
5 Bend 2 1 4 124.30787 0.00003
6 Bend 3 1 4 109.91395 -0.00002
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
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 -0.40675659 -0.24641549 0.43980632
2 S 16.0000 -1.24158751 0.41746942 -0.74511158
3 Cl 17.0000 1.31952964 -0.30839633 0.55043569
4 H 1.0000 -0.85026754 -0.73069560 1.30416056
Atomic Mass
-----------
C 12.000000
S 31.972070
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.9987107413
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3685459071 -1.4596534359 2.6052141015
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 1.59428 -0.06980
2 Stretch 1 3 1.73094 0.01719
3 Stretch 1 4 1.08551 -0.01534
4 Bend 2 1 3 125.77817 8.25556
5 Bend 2 1 4 124.30787 -0.47806
6 Bend 3 1 4 109.91395 -7.77750
7 Torsion 2 1 3 4 179.99994 0.00005
8 Torsion 2 1 4 3 -179.99994 -0.00006
9 Torsion 3 1 2 4 -179.99993 -0.00005
10 Torsion 2 4 1 3 179.99994 0.00006
11 Torsion 3 2 1 4 179.99993 0.00005
12 Torsion 2 3 1 4 -179.99994 -0.00005
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 C | 3.01274 | 1.59428
3 Cl | 1 C | 3.27100 | 1.73094
4 H | 1 C | 2.05132 | 1.08551
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 S | 1 C | 3 Cl | 125.78
2 S | 1 C | 4 H | 124.31
3 Cl | 1 C | 4 H | 109.91
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Task times cpu: 50.2s wall: 50.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 50.3
Time prior to 1st pass: 50.3
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 -896.7675974664 -1.02D+03 1.76D-06 1.03D-08 50.9
d= 0,ls=0.0,diis 2 -896.7675974631 3.31D-09 1.04D-06 3.47D-08 51.4
Total DFT energy = -896.767597463103
One electron energy = -1479.459501123008
Coulomb energy = 520.036888041976
Exchange-Corr. energy = -59.343695123410
Nuclear repulsion energy = 121.998710741338
Numeric. integr. density = 40.000000076174
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017609D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903341D+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 0.654258 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035923D+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 0.563392 1 C s 2 0.463665 1 C s
Vector 4 Occ=2.000000D+00 E=-9.570283D+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 0.608719 3 Cl s 65 0.500616 3 Cl s
64 -0.327807 3 Cl s 63 -0.121818 3 Cl s
67 0.058038 3 Cl s 84 0.029569 3 Cl s
68 -0.027230 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.018610D+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 0.590925 2 S s 30 0.520558 2 S s
29 -0.321037 2 S s 28 -0.119634 2 S s
32 0.052924 2 S s
Vector 6 Occ=2.000000D+00 E=-7.306604D+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 1.227029 3 Cl px 72 0.329459 3 Cl px
71 0.084770 3 Cl pz 75 0.054151 3 Cl px
70 -0.047493 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.298637D+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 1.074309 3 Cl py 71 0.601914 3 Cl pz
73 0.288393 3 Cl py 74 0.161581 3 Cl pz
76 0.046487 3 Cl py 77 0.026046 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.296764D+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 1.071044 3 Cl pz 70 -0.600085 3 Cl py
74 0.287499 3 Cl pz 73 -0.161080 3 Cl py
69 -0.097216 3 Cl px 77 0.046152 3 Cl pz
72 -0.026096 3 Cl px 76 -0.025858 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.954527D+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 0.511596 2 S pz 37 0.398042 2 S px
38 -0.286644 2 S py 36 0.272066 2 S pz
34 0.211669 2 S px 35 -0.152437 2 S py
42 0.042481 2 S pz 40 0.033014 2 S px
Vector 10 Occ=2.000000D+00 E=-5.954325D+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 0.618735 2 S py 39 0.346671 2 S pz
35 0.328816 2 S py 36 0.184232 2 S pz
41 0.049938 2 S py 42 0.027980 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.946164D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.586845 2 S px 39 -0.347474 2 S pz
34 0.312279 2 S px 38 0.194683 2 S py
36 -0.184909 2 S pz 35 0.103601 2 S py
40 0.046615 2 S px 42 -0.027618 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.320646D-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 0.467791 3 Cl s 68 0.440327 3 Cl s
66 -0.313876 3 Cl s 6 0.283929 1 C s
65 -0.166270 3 Cl s 32 0.164464 2 S s
84 -0.141008 3 Cl s 49 0.108500 2 S s
2 -0.106562 1 C s 31 -0.095614 2 S s
Vector 13 Occ=2.000000D+00 E=-8.122159D-01
MO Center= -3.7D-01, 1.6D-02, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.454349 2 S s 67 -0.336150 3 Cl s
68 -0.324707 3 Cl s 33 0.265245 2 S s
31 -0.256838 2 S s 6 0.227932 1 C s
66 0.219593 3 Cl s 30 -0.149895 2 S s
10 0.139213 1 C s 14 -0.126123 1 C s
Vector 14 Occ=2.000000D+00 E=-6.255579D-01
MO Center= -3.0D-01, -2.2D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.366998 2 S s 6 -0.289736 1 C s
33 0.275707 2 S s 68 0.238121 3 Cl s
10 -0.215166 1 C s 67 0.208554 3 Cl s
31 -0.199317 2 S s 99 -0.195376 4 H s
78 0.159310 3 Cl px 9 -0.140372 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.011458D-01
MO Center= 2.4D-01, -2.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.325925 3 Cl px 7 -0.214681 1 C px
69 -0.200853 3 Cl px 99 0.170038 4 H s
68 0.167935 3 Cl s 75 0.142796 3 Cl px
9 0.138217 1 C pz 43 -0.137804 2 S px
3 -0.133728 1 C px 67 0.133157 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.485589D-01
MO Center= -6.8D-01, 2.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.326281 2 S s 32 0.283996 2 S s
45 -0.273898 2 S pz 78 -0.205984 3 Cl px
43 -0.174863 2 S px 31 -0.156962 2 S s
9 0.153859 1 C pz 44 0.153459 2 S py
7 0.152189 1 C px 42 -0.148598 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.154082D-01
MO Center= 4.1D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.366487 3 Cl py 70 -0.219788 3 Cl py
80 0.205335 3 Cl pz 8 0.199560 1 C py
82 0.187731 3 Cl py 44 0.175782 2 S py
76 0.158868 3 Cl py 12 0.147325 1 C py
71 -0.123143 3 Cl pz 4 0.119320 1 C py
Vector 18 Occ=2.000000D+00 E=-3.476171D-01
MO Center= 9.8D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.474703 3 Cl pz 83 0.298201 3 Cl pz
71 -0.285292 3 Cl pz 79 -0.265966 3 Cl py
77 0.212570 3 Cl pz 82 -0.167076 3 Cl py
70 0.159843 3 Cl py 76 -0.119099 3 Cl py
49 -0.110212 2 S s 45 0.102253 2 S pz
Vector 19 Occ=2.000000D+00 E=-3.199028D-01
MO Center= -1.3D-01, 2.9D-02, -5.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.350668 2 S py 79 -0.332419 3 Cl py
82 -0.223627 3 Cl py 45 0.196473 2 S pz
70 0.197158 3 Cl py 80 -0.186247 3 Cl pz
41 0.168064 2 S py 47 0.163237 2 S py
76 -0.147146 3 Cl py 8 0.136839 1 C py
Vector 20 Occ=2.000000D+00 E=-2.696281D-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 0.469657 2 S px 46 0.279044 2 S px
45 -0.271892 2 S pz 40 0.224433 2 S px
78 0.160205 3 Cl px 37 -0.157393 2 S px
48 -0.155437 2 S pz 44 0.152336 2 S py
42 -0.128279 2 S pz 49 0.116089 2 S s
Vector 21 Occ=0.000000D+00 E=-1.029880D-01
MO Center= -6.3D-01, 6.4D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.373178 1 C py 44 -0.362565 2 S py
47 -0.322181 2 S py 8 0.292904 1 C py
16 0.223874 1 C py 13 0.209084 1 C pz
45 -0.203138 2 S pz 4 0.183302 1 C py
48 -0.180511 2 S pz 9 0.164108 1 C pz
Vector 22 Occ=0.000000D+00 E=-3.328603D-03
MO Center= -3.0D-01, -5.8D-01, 1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.748034 1 C s 101 -1.792141 4 H s
84 -1.324057 3 Cl s 49 -1.101444 2 S s
10 0.754647 1 C s 85 0.629058 3 Cl px
81 0.376728 3 Cl px 6 0.308313 1 C s
50 -0.307899 2 S px 52 -0.290259 2 S pz
Vector 23 Occ=0.000000D+00 E= 8.136090D-03
MO Center= 3.5D-01, -5.4D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.884965 3 Cl s 101 -2.242648 4 H s
14 -1.859180 1 C s 15 -1.848169 1 C px
85 -1.264656 3 Cl px 17 0.837724 1 C pz
50 0.590834 2 S px 16 -0.469362 1 C py
49 0.346049 2 S s 68 0.269653 3 Cl s
Vector 24 Occ=0.000000D+00 E= 4.085505D-02
MO Center= -1.6D+00, 9.2D-01, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.268696 3 Cl s 49 1.124867 2 S s
52 -0.929456 2 S pz 15 -0.737124 1 C px
101 -0.711504 4 H s 17 0.677099 1 C pz
85 -0.549180 3 Cl px 14 -0.530622 1 C s
51 0.520755 2 S py 50 -0.508018 2 S px
Vector 25 Occ=0.000000D+00 E= 4.346979D-02
MO Center= 2.1D-01, 9.8D-02, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.065549 2 S s 101 -2.895682 4 H s
17 2.604320 1 C pz 84 -1.746436 3 Cl s
50 1.601603 2 S px 15 1.480169 1 C px
16 -1.459146 1 C py 85 1.155567 3 Cl px
52 1.049577 2 S pz 14 -0.712950 1 C s
Vector 26 Occ=0.000000D+00 E= 5.706272D-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 1.049161 2 S py 47 -0.635748 2 S py
52 0.587822 2 S pz 48 -0.356196 2 S pz
86 0.321429 3 Cl py 82 -0.235124 3 Cl py
16 0.220587 1 C py 87 0.180091 3 Cl pz
83 -0.131735 3 Cl pz 17 0.123587 1 C pz
Vector 27 Occ=0.000000D+00 E= 6.970324D-02
MO Center= -1.2D+00, -3.9D-02, 7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.111407 2 S s 14 -4.653607 1 C s
101 -2.547759 4 H s 52 2.513833 2 S pz
17 2.248726 1 C pz 51 -1.408449 2 S py
16 -1.259915 1 C py 87 -0.762874 3 Cl pz
15 0.597454 1 C px 50 0.573862 2 S px
Vector 28 Occ=0.000000D+00 E= 9.338914D-02
MO Center= -3.1D-01, -1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.042355 1 C s 84 -4.235244 3 Cl s
15 3.168754 1 C px 101 -1.867594 4 H s
50 -1.253247 2 S px 49 1.207439 2 S s
52 0.946256 2 S pz 87 0.837503 3 Cl pz
85 0.611154 3 Cl px 51 -0.530163 2 S py
Vector 29 Occ=0.000000D+00 E= 9.370366D-02
MO Center= 2.5D-01, -2.6D-02, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.359468 2 S py 86 -1.149839 3 Cl py
52 0.761678 2 S pz 87 -0.644236 3 Cl pz
47 -0.472037 2 S py 82 0.460590 3 Cl py
16 -0.406559 1 C py 48 -0.264472 2 S pz
83 0.258061 3 Cl pz 17 -0.227786 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.016764D-01
MO Center= 9.1D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.985773 3 Cl s 50 -1.286684 2 S px
49 -1.240334 2 S s 81 -1.075752 3 Cl px
85 1.024334 3 Cl px 10 -0.887872 1 C s
15 -0.858031 1 C px 46 0.766834 2 S px
100 0.656699 4 H s 17 -0.577361 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.139739D-01
MO Center= -1.2D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.564028 1 C py 86 -1.584014 3 Cl py
17 1.436560 1 C pz 51 -1.415759 2 S py
87 -0.887490 3 Cl pz 52 -0.793225 2 S pz
12 -0.393143 1 C py 82 0.347996 3 Cl py
13 -0.220270 1 C pz 83 0.194976 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.214315D-01
MO Center= 1.1D-01, -2.1D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.118601 2 S s 17 3.508132 1 C pz
15 3.364940 1 C px 84 -2.195141 3 Cl s
101 -2.077111 4 H s 16 -1.965530 1 C py
87 -1.779523 3 Cl pz 14 -1.403338 1 C s
86 0.997031 3 Cl py 33 0.899262 2 S s
Vector 33 Occ=0.000000D+00 E= 1.284409D-01
MO Center= -5.2D-01, -2.6D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.598167 1 C s 49 -11.420274 2 S s
101 4.474014 4 H s 17 -4.335767 1 C pz
84 -4.298872 3 Cl s 16 2.429242 1 C py
50 -2.214830 2 S px 52 -1.273858 2 S pz
15 1.212198 1 C px 85 1.176500 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.393032D-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 13.217166 1 C s 101 -6.250266 4 H s
49 -5.032616 2 S s 15 -2.997747 1 C px
17 1.946415 1 C pz 52 -1.297358 2 S pz
16 -1.090536 1 C py 48 -1.016877 2 S pz
100 -0.963011 4 H s 85 0.878045 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.554357D-01
MO Center= -9.3D-01, 3.4D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.540965 1 C s 49 -13.662239 2 S s
84 -9.076519 3 Cl s 52 -4.109634 2 S pz
17 -3.346184 1 C pz 50 -3.242429 2 S px
85 3.033694 3 Cl px 51 2.302542 2 S py
16 1.874803 1 C py 101 1.846203 4 H s
Vector 36 Occ=0.000000D+00 E= 1.822030D-01
MO Center= -1.2D-01, -6.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.136047 2 S s 84 -9.373376 3 Cl s
17 8.941291 1 C pz 14 -8.331469 1 C s
15 6.356625 1 C px 101 -5.616394 4 H s
52 5.112422 2 S pz 16 -5.009613 1 C py
85 3.094728 3 Cl px 50 3.077779 2 S px
Vector 37 Occ=0.000000D+00 E= 2.036223D-01
MO Center= -2.6D-01, -3.7D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.734467 3 Cl s 14 -10.281473 1 C s
49 6.498335 2 S s 15 -5.858691 1 C px
17 5.777614 1 C pz 101 -5.360867 4 H s
100 -3.748682 4 H s 85 -3.342222 3 Cl px
16 -3.237083 1 C py 50 1.493992 2 S px
Vector 38 Occ=0.000000D+00 E= 3.222465D-01
MO Center= -1.1D+00, 4.1D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.155432 2 S py 51 -1.540651 2 S py
48 1.207648 2 S pz 52 -0.863198 2 S pz
44 -0.709186 2 S py 45 -0.397343 2 S pz
60 -0.182560 2 S d 0 93 -0.158945 3 Cl d -2
12 -0.138547 1 C py 86 0.136181 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.311837D-01
MO Center= -8.2D-01, 5.2D-01, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.355187 2 S s 14 -4.092350 1 C s
17 4.047307 1 C pz 48 2.371966 2 S pz
16 -2.267621 1 C py 101 -1.939247 4 H s
100 -1.370775 4 H s 15 1.356589 1 C px
47 -1.328967 2 S py 46 1.099895 2 S px
Vector 40 Occ=0.000000D+00 E= 3.395222D-01
MO Center= -1.3D+00, 3.6D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.664446 2 S s 46 2.556100 2 S px
15 1.911508 1 C px 50 -1.778045 2 S px
84 -1.774003 3 Cl s 52 1.215388 2 S pz
100 0.902188 4 H s 101 -0.903479 4 H s
17 0.829733 1 C pz 43 -0.814073 2 S px
Vector 41 Occ=0.000000D+00 E= 3.610580D-01
MO Center= -6.1D-01, 1.1D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.720059 2 S py 58 -0.463375 2 S d -2
48 0.403440 2 S pz 51 -0.326049 2 S py
16 -0.283739 1 C py 61 0.259620 2 S d 1
44 -0.252280 2 S py 23 -0.230810 1 C d -2
60 0.227180 2 S d 0 93 0.227879 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.797335D-01
MO Center= 8.7D-02, 6.9D-03, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.722025 2 S py 51 -0.532364 2 S py
82 0.489202 3 Cl py 86 -0.466267 3 Cl py
48 0.404530 2 S pz 44 -0.376536 2 S py
16 0.357816 1 C py 52 -0.298272 2 S pz
95 -0.288103 3 Cl d 0 93 0.285656 3 Cl d -2
Vector 43 Occ=0.000000D+00 E= 3.877684D-01
MO Center= -7.4D-02, -1.0D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.385106 1 C px 84 -1.775733 3 Cl s
100 1.517589 4 H s 101 1.489451 4 H s
81 1.429935 3 Cl px 46 -1.414228 2 S px
17 -1.230556 1 C pz 85 -0.871928 3 Cl px
10 0.865664 1 C s 33 -0.838066 2 S s
Vector 44 Occ=0.000000D+00 E= 3.950014D-01
MO Center= -2.2D-01, 7.3D-02, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.149968 1 C s 101 -2.955105 4 H s
17 2.563342 1 C pz 84 -2.236575 3 Cl s
100 -2.225637 4 H s 85 1.504153 3 Cl px
16 -1.436187 1 C py 81 -1.439818 3 Cl px
11 -1.179975 1 C px 49 1.161665 2 S s
Vector 45 Occ=0.000000D+00 E= 4.186462D-01
MO Center= 2.7D-01, -2.4D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.542275 1 C pz 49 3.450092 2 S s
101 -2.954318 4 H s 10 2.213232 1 C s
100 -2.212437 4 H s 16 -1.984665 1 C py
84 1.539344 3 Cl s 87 -1.446596 3 Cl pz
48 -1.421441 2 S pz 33 -1.225959 2 S s
Vector 46 Occ=0.000000D+00 E= 4.362628D-01
MO Center= 6.9D-01, -1.7D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.151787 3 Cl py 86 -0.869477 3 Cl py
83 0.645325 3 Cl pz 87 -0.487152 3 Cl pz
79 -0.475585 3 Cl py 95 0.360141 3 Cl d 0
58 0.344197 2 S d -2 80 -0.266462 3 Cl pz
94 0.254617 3 Cl d -1 93 0.236595 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.425765D-01
MO Center= 9.4D-01, -1.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817645 1 C s 49 -2.319769 2 S s
81 2.224337 3 Cl px 100 -2.057272 4 H s
84 -1.743740 3 Cl s 11 1.388927 1 C px
10 1.145616 1 C s 52 -1.010948 2 S pz
68 -0.988146 3 Cl s 101 -0.989358 4 H s
Vector 48 Occ=0.000000D+00 E= 4.587403D-01
MO Center= 3.1D-01, -1.7D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.890837 2 S s 100 -1.699629 4 H s
17 1.207188 1 C pz 13 1.109202 1 C pz
101 -1.096108 4 H s 46 0.925677 2 S px
81 0.924114 3 Cl px 11 0.914496 1 C px
14 -0.869482 1 C s 10 0.753606 1 C s
Vector 49 Occ=0.000000D+00 E= 4.807433D-01
MO Center= 5.5D-01, -6.6D-02, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.280913 3 Cl py 86 -0.901129 3 Cl py
47 -0.724610 2 S py 83 0.717674 3 Cl pz
79 -0.574138 3 Cl py 87 -0.504885 3 Cl pz
51 0.411748 2 S py 48 -0.405984 2 S pz
95 -0.368590 3 Cl d 0 80 -0.321680 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.862121D-01
MO Center= 4.3D-01, -2.8D-01, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.019833 2 S s 14 9.129692 1 C s
17 -4.854641 1 C pz 101 3.898230 4 H s
84 -2.804335 3 Cl s 16 2.719958 1 C py
52 -2.033560 2 S pz 50 -1.768840 2 S px
83 1.664299 3 Cl pz 51 1.139359 2 S py
Vector 51 Occ=0.000000D+00 E= 4.964909D-01
MO Center= 2.5D-01, -1.6D-01, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.991011 3 Cl py 83 0.555249 3 Cl pz
79 -0.521476 3 Cl py 86 -0.481028 3 Cl py
12 0.420078 1 C py 8 -0.408417 1 C py
51 0.397670 2 S py 16 -0.366261 1 C py
93 -0.333233 3 Cl d -2 60 0.306117 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.282211D-01
MO Center= -3.5D-01, -4.0D-01, 7.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.121092 3 Cl s 100 -3.730404 4 H s
11 -2.905374 1 C px 15 -1.931174 1 C px
81 -1.547580 3 Cl px 33 -1.304640 2 S s
10 1.075343 1 C s 13 0.971096 1 C pz
68 0.933753 3 Cl s 85 -0.820346 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.710287D-01
MO Center= -5.4D-01, -3.7D-01, 6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.491843 1 C py 16 -1.260138 1 C py
13 0.835847 1 C pz 51 0.800051 2 S py
8 -0.704996 1 C py 17 -0.706029 1 C pz
86 0.690051 3 Cl py 82 -0.664704 3 Cl py
47 -0.588121 2 S py 52 0.448252 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.125918D-01
MO Center= -6.9D-01, -2.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -4.205814 2 S s 14 3.922358 1 C s
13 -3.383300 1 C pz 100 3.190801 4 H s
49 -2.644478 2 S s 10 -2.553020 1 C s
12 1.895593 1 C py 17 -1.520452 1 C pz
99 1.492104 4 H s 32 1.189903 2 S s
Vector 55 Occ=0.000000D+00 E= 6.587617D-01
MO Center= -3.8D-01, -5.2D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.180560 1 C s 49 -2.519805 2 S s
11 2.019220 1 C px 10 -1.719331 1 C s
17 -1.041863 1 C pz 52 -0.990750 2 S pz
48 0.877739 2 S pz 33 0.853328 2 S s
83 -0.849704 3 Cl pz 15 -0.793352 1 C px
Vector 56 Occ=0.000000D+00 E= 6.966101D-01
MO Center= -4.3D-01, 6.0D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.731224 2 S s 10 6.234488 1 C s
14 -5.955087 1 C s 33 -4.564130 2 S s
84 -2.824995 3 Cl s 15 2.467736 1 C px
52 2.411996 2 S pz 11 -1.573578 1 C px
99 -1.572651 4 H s 48 -1.515963 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.569105D-01
MO Center= 4.7D-01, -3.1D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.521842 1 C s 84 -5.211003 3 Cl s
10 -2.553952 1 C s 15 2.027863 1 C px
13 -1.506747 1 C pz 99 1.483093 4 H s
85 1.351347 3 Cl px 49 -1.062648 2 S s
68 1.048324 3 Cl s 6 0.946732 1 C s
Vector 58 Occ=0.000000D+00 E= 8.092952D-01
MO Center= -3.1D-01, -2.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605421 1 C py 13 0.899518 1 C pz
47 -0.710978 2 S py 106 -0.702933 4 H py
82 -0.691846 3 Cl py 51 0.506656 2 S py
16 -0.502265 1 C py 93 0.465619 3 Cl d -2
48 -0.398340 2 S pz 107 -0.393840 4 H pz
Vector 59 Occ=0.000000D+00 E= 8.268852D-01
MO Center= -2.3D-01, -1.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.295063 2 S s 14 -3.668166 1 C s
10 3.185927 1 C s 13 -3.101638 1 C pz
33 -3.055669 2 S s 17 2.393232 1 C pz
101 -1.837140 4 H s 99 1.760542 4 H s
12 1.737803 1 C py 84 1.568423 3 Cl s
Vector 60 Occ=0.000000D+00 E= 9.049824D-01
MO Center= -9.3D-01, 1.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.219766 2 S s 14 -4.113382 1 C s
17 2.462903 1 C pz 16 -1.379913 1 C py
15 1.370099 1 C px 32 -1.309283 2 S s
11 -1.135649 1 C px 6 -1.107099 1 C s
33 1.103988 2 S s 10 0.942247 1 C s
Vector 61 Occ=0.000000D+00 E= 9.689737D-01
MO Center= 6.4D-02, -3.0D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.139753 3 Cl s 10 -2.198883 1 C s
15 -1.733228 1 C px 49 -1.611957 2 S s
99 1.553667 4 H s 11 -1.428351 1 C px
85 -1.354038 3 Cl px 67 1.308588 3 Cl s
13 -0.836029 1 C pz 24 0.757023 1 C d -1
Vector 62 Occ=0.000000D+00 E= 1.012819D+00
MO Center= -3.3D-01, -2.5D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.194644 1 C d -2 26 -0.669333 1 C d 1
93 0.554014 3 Cl d -2 106 0.531209 4 H py
60 0.447207 2 S d 0 82 -0.424756 3 Cl py
59 0.316173 2 S d -1 96 -0.310402 3 Cl d 1
107 0.297626 4 H pz 44 0.264463 2 S py
Vector 63 Occ=0.000000D+00 E= 1.065358D+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 5.286536 2 S s 10 -4.487956 1 C s
11 2.886734 1 C px 13 2.451944 1 C pz
48 1.705931 2 S pz 12 -1.373773 1 C py
45 1.325574 2 S pz 99 1.229141 4 H s
105 -1.101150 4 H px 100 -1.054501 4 H s
Vector 64 Occ=0.000000D+00 E= 1.086700D+00
MO Center= -4.9D-01, -3.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.181677 1 C d 0 106 -1.171301 4 H py
24 0.835442 1 C d -1 27 0.682241 1 C d 2
107 -0.656259 4 H pz 58 0.423111 2 S d -2
44 0.376525 2 S py 60 0.342831 2 S d 0
59 0.242374 2 S d -1 61 -0.237065 2 S d 1
Vector 65 Occ=0.000000D+00 E= 1.210284D+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 5.825915 3 Cl s 84 -3.999077 3 Cl s
11 -3.389610 1 C px 10 -2.918068 1 C s
14 2.560581 1 C s 67 -2.549115 3 Cl s
49 2.491381 2 S s 81 -2.470980 3 Cl px
85 1.968536 3 Cl px 15 1.786468 1 C px
Vector 66 Occ=0.000000D+00 E= 1.298161D+00
MO Center= -6.2D-01, -2.9D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.085628 1 C s 68 -2.700882 3 Cl s
100 -2.372748 4 H s 49 2.266930 2 S s
17 1.874763 1 C pz 27 1.744277 1 C d 2
14 -1.617197 1 C s 84 1.581220 3 Cl s
101 -1.502194 4 H s 78 1.388915 3 Cl px
Vector 67 Occ=0.000000D+00 E= 1.364783D+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 5.028699 2 S s 10 4.659972 1 C s
14 -4.544944 1 C s 33 -3.832549 2 S s
13 -2.598248 1 C pz 45 -2.287033 2 S pz
26 -2.012283 1 C d 1 17 1.916374 1 C pz
43 -1.681317 2 S px 12 1.455746 1 C py
Vector 68 Occ=0.000000D+00 E= 1.451788D+00
MO Center= -8.1D-01, -5.3D-01, 9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.594038 1 C s 99 -4.706546 4 H s
100 -2.905731 4 H s 14 -2.836415 1 C s
107 2.201769 4 H pz 13 1.757702 1 C pz
105 -1.699090 4 H px 49 1.639990 2 S s
24 -1.559756 1 C d -1 11 -1.433133 1 C px
Vector 69 Occ=0.000000D+00 E= 1.690414D+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 1.820059 2 S py 41 -1.578061 2 S py
47 -1.180401 2 S py 45 1.019742 2 S pz
42 -0.884155 2 S pz 48 -0.661355 2 S pz
51 0.616168 2 S py 38 0.363014 2 S py
52 0.345228 2 S pz 39 0.203389 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.743541D+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 2.076847 2 S px 49 -1.582531 2 S s
40 -1.541343 2 S px 46 -1.173743 2 S px
14 0.930011 1 C s 101 0.861365 4 H s
42 0.822552 2 S pz 45 -0.824302 2 S pz
10 -0.798193 1 C s 17 -0.754878 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.933817D+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 -3.401858 2 S s 10 3.265441 1 C s
49 3.115674 2 S s 14 -3.021690 1 C s
45 -2.680641 2 S pz 43 -1.829811 2 S px
13 -1.782536 1 C pz 44 1.501907 2 S py
42 1.365005 2 S pz 11 -1.299951 1 C px
Vector 72 Occ=0.000000D+00 E= 2.154445D+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 0.815632 2 S d -2 58 -0.530796 2 S d -2
56 -0.456984 2 S d 1 79 0.425513 3 Cl py
76 -0.420134 3 Cl py 55 -0.388385 2 S d 0
61 0.297395 2 S d 1 82 -0.278228 3 Cl py
54 -0.274583 2 S d -1 80 0.238406 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.164639D+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 1.417328 1 C s 84 -1.098274 3 Cl s
57 -0.822341 2 S d 2 54 0.561472 2 S d -1
62 0.536886 2 S d 2 59 -0.387433 2 S d -1
15 0.374295 1 C px 56 -0.368265 2 S d 1
85 0.352668 3 Cl px 10 -0.325148 1 C s
Vector 74 Occ=0.000000D+00 E= 2.251311D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.728715 2 S d 0 60 -0.658887 2 S d 0
54 0.515195 2 S d -1 59 -0.465826 2 S d -1
53 0.438710 2 S d -2 57 0.420724 2 S d 2
58 -0.405580 2 S d -2 62 -0.380409 2 S d 2
12 0.365336 1 C py 79 0.262019 3 Cl py
Vector 75 Occ=0.000000D+00 E= 2.255528D+00
MO Center= -1.2D-01, 9.1D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.612332 2 S s 10 -1.131582 1 C s
80 1.054714 3 Cl pz 13 0.995583 1 C pz
77 -0.998128 3 Cl pz 61 -0.820637 2 S d 1
83 -0.736588 3 Cl pz 45 0.717313 2 S pz
56 0.692149 2 S d 1 100 -0.693445 4 H s
Vector 76 Occ=0.000000D+00 E= 2.267403D+00
MO Center= 1.1D+00, -2.5D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.785400 3 Cl py 76 1.646615 3 Cl py
82 1.019388 3 Cl py 80 -1.000325 3 Cl pz
77 0.922566 3 Cl pz 70 -0.645820 3 Cl py
83 0.571143 3 Cl pz 86 -0.497135 3 Cl py
71 -0.361840 3 Cl pz 87 -0.278535 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.298387D+00
MO Center= -3.7D-01, 1.1D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.495113 2 S s 10 1.474476 1 C s
84 0.950216 3 Cl s 11 -0.900746 1 C px
45 -0.895623 2 S pz 100 -0.866254 4 H s
78 0.836525 3 Cl px 80 -0.776356 3 Cl pz
75 -0.729997 3 Cl px 59 0.714923 2 S d -1
Vector 78 Occ=0.000000D+00 E= 2.369563D+00
MO Center= 7.9D-01, -1.1D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.245317 1 C s 49 -2.825957 2 S s
10 -1.948018 1 C s 33 1.662506 2 S s
80 -1.000478 3 Cl pz 11 0.980668 1 C px
17 -0.915729 1 C pz 45 0.908648 2 S pz
84 -0.887222 3 Cl s 77 0.863339 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.372223D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809670 3 Cl d 0 89 0.572424 3 Cl d -1
95 -0.531021 3 Cl d 0 92 0.467463 3 Cl d 2
94 -0.375424 3 Cl d -1 97 -0.306585 3 Cl d 2
44 0.168959 2 S py 25 0.137269 1 C d 0
106 -0.098173 4 H py 24 0.097047 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.399035D+00
MO Center= 7.9D-01, -1.9D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.397667 2 S s 78 1.050533 3 Cl px
14 -0.871455 1 C s 75 -0.826268 3 Cl px
11 0.756733 1 C px 45 0.672011 2 S pz
10 -0.658133 1 C s 89 -0.619782 3 Cl d -1
68 -0.569617 3 Cl s 84 0.528768 3 Cl s
Vector 81 Occ=0.000000D+00 E= 2.452817D+00
MO Center= 8.7D-01, -1.6D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.854575 3 Cl s 14 -1.468830 1 C s
78 1.296266 3 Cl px 10 1.166999 1 C s
33 -1.142936 2 S s 75 -0.989863 3 Cl px
15 -0.970436 1 C px 81 -0.726415 3 Cl px
68 -0.681521 3 Cl s 43 -0.623707 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492614D+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 0.961990 3 Cl d -2 93 -0.828177 3 Cl d -2
91 -0.538983 3 Cl d 1 12 -0.462286 1 C py
96 0.464011 3 Cl d 1 23 -0.278882 1 C d -2
13 -0.259009 1 C pz 82 0.239142 3 Cl py
26 0.156252 1 C d 1 83 0.133987 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586775D+00
MO Center= 6.3D-01, -2.8D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.994963 2 S s 10 -2.671989 1 C s
14 1.846767 1 C s 99 1.475053 4 H s
45 1.332815 2 S pz 11 1.314892 1 C px
13 1.312108 1 C pz 43 0.957658 2 S px
100 -0.776976 4 H s 91 0.765049 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700122D+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 1.421782 1 C py 4 -1.142143 1 C py
9 0.796596 1 C pz 12 -0.800418 1 C py
5 -0.639919 1 C pz 16 0.503992 1 C py
13 -0.448458 1 C pz 51 -0.331571 2 S py
17 0.282377 1 C pz 47 0.272826 2 S py
Vector 85 Occ=0.000000D+00 E= 2.737236D+00
MO Center= 1.3D-01, -3.3D-01, 5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.800567 4 H s 13 -1.763813 1 C pz
68 -1.735910 3 Cl s 11 1.541574 1 C px
33 -1.445248 2 S s 78 1.141823 3 Cl px
14 1.080531 1 C s 10 1.027056 1 C s
12 0.988229 1 C py 98 -0.981161 4 H s
Vector 86 Occ=0.000000D+00 E= 2.788973D+00
MO Center= -7.6D-03, -4.4D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999228 1 C s 14 -4.328492 1 C s
99 -3.908627 4 H s 68 -2.474415 3 Cl s
49 1.959027 2 S s 78 1.822850 3 Cl px
107 1.157290 4 H pz 13 1.127096 1 C pz
98 1.119554 4 H s 75 -1.018729 3 Cl px
Vector 87 Occ=0.000000D+00 E= 3.185885D+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 0.680182 1 C d 0 25 -0.504820 1 C d 0
19 0.480881 1 C d -1 18 -0.429792 1 C d -2
22 0.392704 1 C d 2 103 0.390159 4 H py
24 -0.356900 1 C d -1 12 0.309788 1 C py
27 -0.291457 1 C d 2 23 0.260287 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.208822D+00
MO Center= -4.3D-01, -3.5D-01, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.783318 4 H s 10 -1.752272 1 C s
7 1.220298 1 C px 33 1.055101 2 S s
24 0.960277 1 C d -1 100 -0.851507 4 H s
101 -0.844014 4 H s 17 0.828967 1 C pz
25 -0.775331 1 C d 0 84 0.773352 3 Cl s
Vector 89 Occ=0.000000D+00 E= 3.292954D+00
MO Center= -2.6D-01, -2.8D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.741729 3 Cl s 78 -2.157972 3 Cl px
7 -2.046902 1 C px 11 -1.337845 1 C px
10 -1.270854 1 C s 3 1.174445 1 C px
27 -1.125604 1 C d 2 75 0.919490 3 Cl px
25 0.838289 1 C d 0 97 0.789438 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.306122D+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 0.899585 1 C d -2 23 -0.654340 1 C d -2
21 -0.504018 1 C d 1 20 0.400560 1 C d 0
26 0.366612 1 C d 1 25 -0.338658 1 C d 0
19 0.283193 1 C d -1 24 -0.239429 1 C d -1
22 0.231262 1 C d 2 27 -0.195524 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.434849D+00
MO Center= -4.9D-01, -2.5D-01, 4.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.298693 4 H s 9 2.140520 1 C pz
10 1.828017 1 C s 107 1.213936 4 H pz
8 -1.199290 1 C py 100 -1.006568 4 H s
5 -0.986885 1 C pz 49 0.864757 2 S s
14 -0.741213 1 C s 106 -0.680144 4 H py
Vector 92 Occ=0.000000D+00 E= 3.468097D+00
MO Center= -3.5D-01, -2.6D-01, 4.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.614973 1 C d 1 9 1.606174 1 C pz
33 1.523560 2 S s 99 -1.428322 4 H s
45 1.051363 2 S pz 10 -0.928296 1 C s
23 0.904835 1 C d -2 8 -0.899907 1 C py
5 -0.746228 1 C pz 13 0.726700 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.538001D+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 1.923434 1 C s 14 -1.646392 1 C s
49 1.324123 2 S s 33 -1.259905 2 S s
25 0.841278 1 C d 0 99 -0.737006 4 H s
24 -0.711969 1 C d -1 13 -0.700086 1 C pz
22 0.702812 1 C d 2 43 -0.641974 2 S px
Vector 94 Occ=0.000000D+00 E= 3.921683D+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 1.028929 4 H py 106 -0.845196 4 H py
104 0.576487 4 H pz 107 -0.473546 4 H pz
12 0.384575 1 C py 20 -0.329570 1 C d 0
25 0.303005 1 C d 0 19 -0.233003 1 C d -1
13 0.215469 1 C pz 24 0.214222 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.006529D+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 -1.124277 4 H px 102 1.114723 4 H px
33 1.002476 2 S s 11 0.965209 1 C px
49 0.874375 2 S s 13 0.646520 1 C pz
84 -0.644977 3 Cl s 104 0.431850 4 H pz
15 0.399632 1 C px 107 -0.371721 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.734312D+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 1.741894 1 C s 100 -1.353093 4 H s
104 -1.029747 4 H pz 9 -0.653277 1 C pz
103 0.576946 4 H py 107 0.536973 4 H pz
84 0.525828 3 Cl s 19 0.510582 1 C d -1
102 0.508115 4 H px 21 -0.456447 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.972555D+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 3.032073 2 S s 30 -2.556884 2 S s
32 -1.939556 2 S s 49 1.816759 2 S s
14 -1.594932 1 C s 10 1.197451 1 C s
17 1.030055 1 C pz 45 -0.675431 2 S pz
16 -0.577118 1 C py 43 -0.484873 2 S px
Vector 98 Occ=0.000000D+00 E= 9.807497D+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 3.201356 3 Cl s 65 -2.677858 3 Cl s
67 -2.092516 3 Cl s 84 -2.032827 3 Cl s
68 1.848399 3 Cl s 14 1.319792 1 C s
10 -0.908001 1 C s 15 0.797962 1 C px
85 0.789175 3 Cl px 49 0.544930 2 S s
Vector 99 Occ=0.000000D+00 E= 1.738046D+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 1.199791 2 S py 35 -1.057812 2 S py
41 -0.827766 2 S py 39 0.672218 2 S pz
36 -0.592671 2 S pz 44 0.522154 2 S py
42 -0.463781 2 S pz 47 -0.298580 2 S py
45 0.292552 2 S pz 48 -0.167288 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741802D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.136494 2 S px 34 -0.999473 2 S px
40 -0.795969 2 S px 39 -0.681374 2 S pz
36 0.599211 2 S pz 43 0.538113 2 S px
42 0.477103 2 S pz 38 0.381761 2 S py
35 -0.335727 2 S py 45 -0.309481 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767448D+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 1.178419 1 C s 14 -1.148261 1 C s
33 -1.106663 2 S s 49 1.070172 2 S s
39 -1.013918 2 S pz 36 0.874722 2 S pz
45 -0.839568 2 S pz 42 0.806182 2 S pz
37 -0.798265 2 S px 34 0.688783 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365548D+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 -2.200838 1 C s 1 2.025185 1 C s
99 -0.677973 4 H s 6 0.660532 1 C s
49 -0.528322 2 S s 14 0.446521 1 C s
72 -0.265259 3 Cl px 69 -0.256772 3 Cl px
17 -0.252864 1 C pz 107 0.230760 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587293D+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 3.003679 3 Cl py 70 2.975443 3 Cl py
76 -2.114348 3 Cl py 74 1.682900 3 Cl pz
71 1.667080 3 Cl pz 77 -1.184626 3 Cl pz
79 1.106521 3 Cl py 80 0.619961 3 Cl pz
82 -0.525544 3 Cl py 83 -0.294451 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.603140D+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 2.999525 3 Cl pz 71 2.975646 3 Cl pz
77 -2.137669 3 Cl pz 73 -1.680573 3 Cl py
70 -1.667194 3 Cl py 76 1.197692 3 Cl py
80 1.166708 3 Cl pz 49 0.796102 2 S s
79 -0.653683 3 Cl py 14 -0.613049 1 C s
Vector 105 Occ=0.000000D+00 E= 2.702841D+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 3.525888 3 Cl px 72 3.520650 3 Cl px
75 -2.728519 3 Cl px 78 1.970480 3 Cl px
10 1.603409 1 C s 68 -1.367534 3 Cl s
14 -1.259587 1 C s 84 0.806801 3 Cl s
11 0.739728 1 C px 49 0.521389 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893321D+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 1.880803 2 S s 28 -1.538687 2 S s
30 -1.365956 2 S s 31 0.913313 2 S s
32 -0.417599 2 S s 49 0.381484 2 S s
14 -0.339649 1 C s 10 0.226889 1 C s
17 0.220825 1 C pz 16 -0.123724 1 C py
Vector 107 Occ=0.000000D+00 E= 2.160096D+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 1.918743 3 Cl s 63 -1.542480 3 Cl s
65 -1.457324 3 Cl s 66 0.998530 3 Cl s
67 -0.475266 3 Cl s 84 -0.468541 3 Cl s
68 0.417443 3 Cl s 14 0.294909 1 C s
10 -0.198367 1 C s 15 0.187472 1 C px
center of mass
--------------
x = 0.01674216 y = -0.02671664 z = 0.04768436
moments of inertia (a.u.)
------------------
151.693648368850 103.429230376156 -184.603734096349
103.429230376156 518.554666588885 64.685182658785
-184.603734096349 64.685182658785 439.344367176806
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 -0.054621 0.656962 0.656962 -1.368546
1 0 1 0 -0.233011 0.613321 0.613321 -1.459653
1 0 0 1 0.415884 -1.094665 -1.094665 2.605214
2 2 0 0 -23.879178 -111.893656 -111.893656 199.908133
2 1 1 0 0.205551 25.079641 25.079641 -49.953730
2 1 0 1 -0.366874 -44.762934 -44.762934 89.158995
2 0 2 0 -23.151071 -21.045234 -21.045234 18.939397
2 0 1 1 -0.346075 16.728748 16.728748 -33.803572
2 0 0 2 -22.727288 -41.530430 -41.530430 60.333571
Saving state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-170866.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 51.6 date: Sun Jan 29 21:51:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.6
Time prior to 1st pass: 51.6
Total DFT energy = -896.767579199355
One electron energy = -1479.521237717192
Coulomb energy = 520.064090024896
Exchange-Corr. energy = -59.343251029757
Nuclear repulsion energy = 122.032819522698
Numeric. integr. density = 40.000000007652
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.758658 -0.465658 0.831113 0.003635 -0.000092 0.000164
2 S -2.346260 0.788903 -1.408057 0.000000 0.000000 0.000000
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 58.7 date: Sun Jan 29 21:51:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 58.8
Time prior to 1st pass: 58.8
Total DFT energy = -896.767580333023
One electron energy = -1479.398173107192
Coulomb energy = 520.009645975710
Exchange-Corr. energy = -59.344136388431
Nuclear repulsion energy = 121.965083186891
Numeric. integr. density = 40.000000152191
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.778658 -0.465658 0.831113 -0.003477 0.000078 -0.000139
2 S -2.346260 0.788903 -1.408057 0.000000 0.000000 0.000000
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 66.0 date: Sun Jan 29 21:52:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 66.1
Time prior to 1st pass: 66.1
Total DFT energy = -896.767585762765
One electron energy = -1479.529031700226
Coulomb energy = 520.072814612122
Exchange-Corr. energy = -59.344103677144
Nuclear repulsion energy = 122.032735002483
Numeric. integr. density = 40.000000084076
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.455658 0.831113 -0.000045 0.002349 -0.002335
2 S -2.346260 0.788903 -1.408057 0.000000 0.000000 0.000000
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 73.2 date: Sun Jan 29 21:52:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 73.2
Time prior to 1st pass: 73.2
Total DFT energy = -896.767585562507
One electron energy = -1479.388958734235
Coulomb energy = 520.000467120238
Exchange-Corr. energy = -59.343293661401
Nuclear repulsion energy = 121.964199712890
Numeric. integr. density = 40.000000077065
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.475658 0.831113 0.000126 -0.002370 0.002371
2 S -2.346260 0.788903 -1.408057 0.000000 0.000000 0.000000
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 79.9 date: Sun Jan 29 21:52:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 79.9
Time prior to 1st pass: 79.9
Total DFT energy = -896.767571166277
One electron energy = -1479.333694910036
Coulomb energy = 519.971496836022
Exchange-Corr. energy = -59.342924591609
Nuclear repulsion energy = 121.937551499346
Numeric. integr. density = 40.000000073934
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.841113 0.000148 -0.002363 0.005252
2 S -2.346260 0.788903 -1.408057 0.000000 0.000000 0.000000
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 87.1 date: Sun Jan 29 21:52:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 87.2
Time prior to 1st pass: 87.2
Total DFT energy = -896.767571451499
One electron energy = -1479.584704219170
Coulomb energy = 520.101712678619
Exchange-Corr. energy = -59.344455435645
Nuclear repulsion energy = 122.059875524697
Numeric. integr. density = 40.000000086674
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.821113 -0.000134 0.002337 -0.005214
2 S -2.346260 0.788903 -1.408057 0.000000 0.000000 0.000000
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 94.4 date: Sun Jan 29 21:52:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 94.4
Time prior to 1st pass: 94.4
Total DFT energy = -896.767589510541
One electron energy = -1479.726053736985
Coulomb energy = 520.173368129195
Exchange-Corr. energy = -59.345533118949
Nuclear repulsion energy = 122.130629216198
Numeric. integr. density = 40.000000132216
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.001148 0.000775 -0.001383
2 S -2.336260 0.788903 -1.408057 0.001559 -0.000924 0.001649
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 102.3 date: Sun Jan 29 21:52:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 102.3
Time prior to 1st pass: 102.3
Total DFT energy = -896.767590171823
One electron energy = -1479.192696032759
Coulomb energy = 519.900038399749
Exchange-Corr. energy = -59.341839808121
Nuclear repulsion energy = 121.866907269308
Numeric. integr. density = 40.000000017138
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.001233 -0.000779 0.001391
2 S -2.356260 0.788903 -1.408057 -0.001492 0.000910 -0.001624
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 110.2 date: Sun Jan 29 21:52:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 110.2
Time prior to 1st pass: 110.2
Total DFT energy = -896.767592984535
One electron energy = -1479.319800820549
Coulomb energy = 519.965097195491
Exchange-Corr. energy = -59.342290823597
Nuclear repulsion energy = 121.929401464119
Numeric. integr. density = 40.000000001423
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000679 -0.001040 0.001242
2 S -2.346260 0.798903 -1.408057 -0.000882 0.000902 -0.001400
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 118.1 date: Sun Jan 29 21:52:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 118.1
Time prior to 1st pass: 118.1
Total DFT energy = -896.767592957286
One electron energy = -1479.598112254388
Coulomb energy = 520.107876214274
Exchange-Corr. energy = -59.345075864344
Nuclear repulsion energy = 122.067718947171
Numeric. integr. density = 40.000000155562
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.000597 0.001019 -0.001224
2 S -2.346260 0.778903 -1.408057 0.000950 -0.000898 0.001413
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 126.2 date: Sun Jan 29 21:53:05 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 126.2
Time prior to 1st pass: 126.2
Total DFT energy = -896.767584237305
One electron energy = -1479.707779848754
Coulomb energy = 520.164129810971
Exchange-Corr. energy = -59.346175204074
Nuclear repulsion energy = 122.122241004552
Numeric. integr. density = 40.000000221466
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.001116 0.001241 -0.002546
2 S -2.346260 0.788903 -1.398057 0.001686 -0.001425 0.002645
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 134.2 date: Sun Jan 29 21:53:13 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 134.3
Time prior to 1st pass: 134.3
Total DFT energy = -896.767584460144
One electron energy = -1479.211081684621
Coulomb energy = 519.909338429304
Exchange-Corr. energy = -59.341207745096
Nuclear repulsion energy = 121.875366540269
Numeric. integr. density = 39.999999944024
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.001169 -0.001226 0.002536
2 S -2.346260 0.788903 -1.418057 -0.001586 0.001390 -0.002604
3 Cl 2.493549 -0.582785 1.040173 0.000000 0.000000 0.000000
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 142.2 date: Sun Jan 29 21:53:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 142.2
Time prior to 1st pass: 142.2
Total DFT energy = -896.767588028199
One electron energy = -1479.107879859300
Coulomb energy = 519.861018357141
Exchange-Corr. energy = -59.341473742391
Nuclear repulsion energy = 121.820747216351
Numeric. integr. density = 40.000000059087
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.001428 -0.000149 0.000266
2 S -2.346260 0.788903 -1.408057 -0.000354 0.000174 -0.000311
3 Cl 2.503549 -0.582785 1.040173 0.002016 -0.000052 0.000093
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 150.1 date: Sun Jan 29 21:53:29 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 150.2
Time prior to 1st pass: 150.2
Total DFT energy = -896.767585217696
One electron energy = -1479.812202032520
Coulomb energy = 520.213058164217
Exchange-Corr. energy = -59.345918670870
Nuclear repulsion energy = 122.177477321477
Numeric. integr. density = 40.000000092081
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.001579 0.000129 -0.000231
2 S -2.346260 0.788903 -1.408057 0.000414 -0.000174 0.000311
3 Cl 2.483549 -0.582785 1.040173 -0.002335 0.000059 -0.000106
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 158.2 date: Sun Jan 29 21:53:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 158.3
Time prior to 1st pass: 158.3
Total DFT energy = -896.767596691647
One electron energy = -1479.505156555726
Coulomb energy = 520.059700805797
Exchange-Corr. energy = -59.343776487317
Nuclear repulsion energy = 122.021635545598
Numeric. integr. density = 40.000000071344
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000050 -0.000325 0.000088
2 S -2.346260 0.788903 -1.408057 0.000175 0.000065 0.000046
3 Cl 2.493549 -0.572785 1.040173 -0.000200 0.000149 -0.000124
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 165.2 date: Sun Jan 29 21:53:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 165.2
Time prior to 1st pass: 165.2
Total DFT energy = -896.767596767728
One electron energy = -1479.412487586360
Coulomb energy = 520.013127281993
Exchange-Corr. energy = -59.343586919240
Nuclear repulsion energy = 121.975350455879
Numeric. integr. density = 40.000000082001
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000043 0.000304 -0.000049
2 S -2.346260 0.788903 -1.408057 -0.000119 -0.000062 -0.000049
3 Cl 2.493549 -0.592785 1.040173 -0.000055 -0.000143 0.000114
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 171.9 date: Sun Jan 29 21:53:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 172.0
Time prior to 1st pass: 172.0
Total DFT energy = -896.767596033264
One electron energy = -1479.376160361169
Coulomb energy = 519.994855386362
Exchange-Corr. energy = -59.343512207372
Nuclear repulsion energy = 121.957221148916
Numeric. integr. density = 40.000000085010
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000040 0.000056 -0.000376
2 S -2.346260 0.788903 -1.408057 -0.000228 0.000045 0.000011
3 Cl 2.493549 -0.582785 1.050173 -0.000009 -0.000115 0.000287
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 178.7 date: Sun Jan 29 21:53:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 178.7
Time prior to 1st pass: 178.7
Total DFT energy = -896.767595891837
One electron energy = -1479.541620009097
Coulomb energy = 520.078042937908
Exchange-Corr. energy = -59.343851589876
Nuclear repulsion energy = 122.039832769229
Numeric. integr. density = 40.000000066181
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000052 -0.000075 0.000411
2 S -2.346260 0.788903 -1.408057 0.000285 -0.000043 -0.000014
3 Cl 2.493549 -0.582785 1.030173 -0.000245 0.000120 -0.000296
4 H -1.606773 -1.380814 2.464506 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 185.6 date: Sun Jan 29 21:54:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 185.7
Time prior to 1st pass: 185.7
Total DFT energy = -896.767591167678
One electron energy = -1479.482926121005
Coulomb energy = 520.048486862890
Exchange-Corr. energy = -59.344488860802
Nuclear repulsion energy = 122.011336951238
Numeric. integr. density = 40.000000113999
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.000785 -0.000562 0.001003
2 S -2.346260 0.788903 -1.408057 0.000084 0.000098 -0.000174
3 Cl 2.493549 -0.582785 1.040173 -0.000431 -0.000084 0.000149
4 H -1.596773 -1.380814 2.464506 0.001132 0.000548 -0.000979
atom: 4 xyz: 1(-) wall time: 192.5 date: Sun Jan 29 21:54:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 192.6
Time prior to 1st pass: 192.6
Total DFT energy = -896.767592277775
One electron energy = -1479.435529373964
Coulomb energy = 520.024748544798
Exchange-Corr. energy = -59.342876577419
Nuclear repulsion energy = 121.986065128810
Numeric. integr. density = 40.000000041217
Total iterative time = 1.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000884 0.000541 -0.000966
2 S -2.346260 0.788903 -1.408057 -0.000025 -0.000097 0.000174
3 Cl 2.493549 -0.582785 1.040173 0.000173 0.000087 -0.000156
4 H -1.616773 -1.380814 2.464506 -0.001031 -0.000531 0.000948
atom: 4 xyz: 2(+) wall time: 199.4 date: Sun Jan 29 21:54:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 199.5
Time prior to 1st pass: 199.5
Total DFT energy = -896.767593107624
One electron energy = -1479.481701501927
Coulomb energy = 520.048234131921
Exchange-Corr. energy = -59.344559453255
Nuclear repulsion energy = 122.010433715637
Numeric. integr. density = 40.000000157086
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.000535 -0.001027 0.001081
2 S -2.346260 0.788903 -1.408057 0.000033 0.000062 0.000134
3 Cl 2.493549 -0.582785 1.040173 -0.000097 0.000099 0.000019
4 H -1.606773 -1.370814 2.464506 0.000598 0.000867 -0.001234
atom: 4 xyz: 2(-) wall time: 206.9 date: Sun Jan 29 21:54:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 206.9
Time prior to 1st pass: 207.0
Total DFT energy = -896.767592877027
One electron energy = -1479.437435770347
Coulomb energy = 520.025732828771
Exchange-Corr. energy = -59.342826547349
Nuclear repulsion energy = 121.986936611897
Numeric. integr. density = 39.999999998531
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.000576 0.001021 -0.001048
2 S -2.346260 0.788903 -1.408057 0.000034 -0.000060 -0.000129
3 Cl 2.493549 -0.582785 1.040173 -0.000126 -0.000093 -0.000022
4 H -1.606773 -1.390814 2.464506 -0.000484 -0.000868 0.001199
atom: 4 xyz: 3(+) wall time: 213.8 date: Sun Jan 29 21:54:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 213.9
Time prior to 1st pass: 213.9
Total DFT energy = -896.767585892341
One electron energy = -1479.419236229192
Coulomb energy = 520.015998630529
Exchange-Corr. energy = -59.342124903719
Nuclear repulsion energy = 121.977776610041
Numeric. integr. density = 39.999999940924
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 0.001051 0.001032 -0.002281
2 S -2.346260 0.788903 -1.408057 0.000025 0.000133 -0.000102
3 Cl 2.493549 -0.582785 1.040173 -0.000177 0.000025 0.000063
4 H -1.606773 -1.380814 2.474506 -0.000899 -0.001190 0.002320
atom: 4 xyz: 3(-) wall time: 221.1 date: Sun Jan 29 21:54:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 221.2
Time prior to 1st pass: 221.2
Total DFT energy = -896.767585521701
One electron energy = -1479.498770109656
Coulomb energy = 520.056698459194
Exchange-Corr. energy = -59.345229299899
Nuclear repulsion energy = 122.019715428660
Numeric. integr. density = 40.000000227043
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.768658 -0.465658 0.831113 -0.000970 -0.001094 0.002369
2 S -2.346260 0.788903 -1.408057 0.000025 -0.000129 0.000092
3 Cl 2.493549 -0.582785 1.040173 -0.000089 -0.000019 -0.000076
4 H -1.606773 -1.380814 2.454506 0.001034 0.001242 -0.002385
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3556 -0.0085 0.0146 -0.1191 0.0638 -0.1142 -0.1504 0.0004
2 -0.0085 0.2359 -0.2351 0.0777 -0.1029 0.1234 -0.0139 -0.0314
3 0.0146 -0.2351 0.5233 -0.1387 0.1233 -0.2541 0.0249 0.0068
4 -0.1191 0.0777 -0.1387 0.1526 -0.0916 0.1636 -0.0384 0.0147
5 0.0638 -0.1029 0.1233 -0.0916 0.0900 -0.1407 0.0174 0.0064
6 -0.1142 0.1234 -0.2541 0.1636 -0.1407 0.2625 -0.0311 0.0047
7 -0.1504 -0.0139 0.0249 -0.0384 0.0174 -0.0311 0.2176 -0.0064
8 0.0004 -0.0314 0.0068 0.0147 0.0064 0.0047 -0.0064 0.0146
9 -0.0006 0.0065 -0.0394 -0.0256 0.0044 0.0012 0.0109 -0.0119
10 -0.0834 -0.0552 0.0985 0.0055 0.0097 -0.0174 -0.0302 -0.0085
11 -0.0556 -0.1024 0.1064 -0.0000 0.0061 0.0132 0.0015 0.0096
12 0.1010 0.1063 -0.2325 0.0000 0.0131 -0.0097 -0.0044 0.0022
9 10 11 12
1 -0.0006 -0.0834 -0.0556 0.1010
2 0.0065 -0.0552 -0.1024 0.1063
3 -0.0394 0.0985 0.1064 -0.2325
4 -0.0256 0.0055 -0.0000 0.0000
5 0.0044 0.0097 0.0061 0.0131
6 0.0012 -0.0174 0.0132 -0.0097
7 0.0109 -0.0302 0.0015 -0.0044
8 -0.0119 -0.0085 0.0096 0.0022
9 0.0291 0.0153 0.0020 0.0070
10 0.0153 0.1082 0.0540 -0.0965
11 0.0020 0.0540 0.0867 -0.1216
12 0.0070 -0.0965 -0.1216 0.2352
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.6171 [ 7.7671]
d_dipole_x/ = -0.3196 [ -1.5353]
d_dipole_x/ = 0.5779 [ 2.7756]
d_dipole_x/ = -0.4822 [ -2.3161]
d_dipole_x/ = 0.2669 [ 1.2822]
d_dipole_x/ = -0.4709 [ -2.2619]
d_dipole_x/ = -1.1243 [ -5.4001]
d_dipole_x/ = 0.0462 [ 0.2221]
d_dipole_x/ = -0.0924 [ -0.4438]
d_dipole_x/ = -0.0582 [ -0.2794]
d_dipole_x/ = -0.0057 [ -0.0273]
d_dipole_x/ = -0.0147 [ -0.0707]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.3776 [ -1.8136]
d_dipole_y/ = 0.0397 [ 0.1906]
d_dipole_y/ = -0.3101 [ -1.4893]
d_dipole_y/ = 0.1308 [ 0.6281]
d_dipole_y/ = -0.1518 [ -0.7292]
d_dipole_y/ = 0.1772 [ 0.8510]
d_dipole_y/ = 0.2288 [ 1.0992]
d_dipole_y/ = 0.0047 [ 0.0228]
d_dipole_y/ = 0.0188 [ 0.0904]
d_dipole_y/ = 0.0269 [ 0.1291]
d_dipole_y/ = 0.1383 [ 0.6645]
d_dipole_y/ = 0.0916 [ 0.4401]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.6739 [ 3.2370]
d_dipole_z/ = -0.3014 [ -1.4476]
d_dipole_z/ = 0.4075 [ 1.9575]
d_dipole_z/ = -0.2334 [ -1.1211]
d_dipole_z/ = 0.1784 [ 0.8567]
d_dipole_z/ = -0.3686 [ -1.7703]
d_dipole_z/ = -0.4084 [ -1.9618]
d_dipole_z/ = 0.0055 [ 0.0263]
d_dipole_z/ = -0.0168 [ -0.0807]
d_dipole_z/ = -0.0480 [ -0.2304]
d_dipole_z/ = 0.0787 [ 0.3781]
d_dipole_z/ = 0.0206 [ 0.0988]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-170866.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-170866.fd_ddipole
Deleting state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-170866.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 -7.6865849D-01 -4.6565776D-01 8.3111344D-01 1.2000000D+01
S 2 -2.3462602D+00 7.8890281D-01 -1.4080567D+00 3.1972070D+01
Cl 3 2.4935494D+00 -5.8278455D-01 1.0401726D+00 3.4968850D+01
H 4 -1.6067727D+00 -1.3808145D+00 2.4645061D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.96332D+01
2 -7.09413D-01 1.96618D+01
3 1.22026D+00 -1.95939D+01 4.36101D+01
4 -6.07886D+00 3.96760D+00 -7.08149D+00 4.77166D+00
5 3.25892D+00 -5.25563D+00 6.29562D+00 -2.86602D+00 2.81453D+00
6 -5.83229D+00 6.29793D+00 -1.29723D+01 5.11719D+00 -4.40110D+00 8.20885D+00
7 -7.33972D+00 -6.80788D-01 1.21493D+00 -1.14925D+00 5.20442D-01 -9.28909D-01 6.22194D+00
8 1.79581D-02 -1.53492D+00 3.33711D-01 4.38989D-01 1.90626D-01 1.41867D-01 -1.82860D-01 4.18431D-01
9 -2.88345D-02 3.18753D-01 -1.92131D+00 -7.66515D-01 1.31149D-01 3.72441D-02 3.10842D-01 -3.39072D-01 8.33322D-01
10 -2.39853D+01 -1.58637D+01 2.83139D+01 9.62286D-01 1.71758D+00 -3.06551D+00 -5.09088D+00 -1.43986D+00 2.56988D+00 1.07332D+02
11 -1.59741D+01 -2.94491D+01 3.06066D+01 -5.93717D-03 1.07439D+00 2.32007D+00 2.47288D-01 1.61207D+00 3.41375D-01 5.36224D+01
12 2.90532D+01 3.05720D+01 -6.68528D+01 1.90391D-03 2.30631D+00 -1.71100D+00 -7.39280D-01 3.75020D-01 1.17162D+00 -9.57400D+01
11 12
----- ----- ----- ----- -----
11 8.60707D+01
12 -1.20691D+02 2.33420D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -50.01 -10.67 16.78 21.91 37.62 95.99
1 -0.01222 -0.01981 -0.00126 -0.08444 0.07779 -0.00359
2 -0.05189 -0.09460 -0.02499 0.01343 -0.02071 0.18451
3 0.08824 -0.05243 -0.01250 0.03159 0.04984 0.10031
4 0.01479 -0.03083 -0.02158 -0.12558 -0.01838 -0.00233
5 -0.04120 -0.12472 0.07545 -0.00472 -0.06639 -0.03891
6 0.07470 -0.06142 0.05822 0.05057 0.09256 -0.02552
7 -0.01495 -0.01933 0.00046 -0.08111 0.08904 -0.00114
8 -0.07873 -0.05539 -0.10820 0.04701 0.04672 -0.04183
9 0.10673 -0.04613 -0.08833 -0.00619 -0.04889 -0.02657
10 -0.03040 -0.01210 0.01338 -0.05537 0.14842 -0.00203
11 -0.04221 -0.09569 -0.05059 0.00561 -0.02972 0.48876
12 0.08426 -0.04906 -0.01934 0.04219 0.08091 0.27185
7 8 9 10 11 12
Frequency 349.52 731.78 848.50 1124.31 1287.08 3168.82
1 0.04439 -0.21071 -0.00625 0.11748 0.09171 0.03127
2 0.05142 -0.05993 0.13829 -0.08809 -0.04359 0.03736
3 -0.09431 0.09244 0.08260 0.15636 0.07710 -0.06667
4 -0.10773 -0.00654 -0.00057 -0.03973 -0.01732 0.00054
5 0.01645 0.01954 -0.01600 0.03788 0.00656 -0.00056
6 -0.02916 -0.03299 -0.01092 -0.06756 -0.01170 0.00101
7 0.08152 0.08117 0.00277 -0.01355 0.00815 0.00007
8 -0.03597 0.00414 -0.01228 -0.00020 0.00443 -0.00005
9 0.06317 -0.00608 -0.00707 0.00047 -0.00787 0.00010
10 0.05118 -0.13890 -0.00660 0.33517 -0.82370 -0.39130
11 0.05062 -0.05058 -0.71268 -0.14005 0.15791 -0.42586
12 -0.09229 0.13691 -0.39463 0.25631 -0.27370 0.75929
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -50.011 || -0.007 -0.020 0.042
2 -10.672 || -0.018 -0.002 -0.009
3 16.783 || -0.021 0.053 0.027
4 21.910 || 0.045 0.003 -0.004
5 37.616 || 0.027 0.026 -0.028
6 95.988 || -0.043 0.337 0.148
7 349.524 || 0.145 -0.059 0.097
8 731.777 || -1.577 0.284 -0.464
9 848.498 || -0.009 0.729 0.365
10 1124.307 || 1.740 -0.525 0.932
11 1287.076 || -1.274 0.429 -0.764
12 3168.823 || 0.063 0.052 -0.082
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -50.011 || 0.000096 0.002 0.094 0.026
2 -10.672 || 0.000018 0.000 0.017 0.005
3 16.783 || 0.000174 0.004 0.169 0.047
4 21.910 || 0.000089 0.002 0.087 0.024
5 37.616 || 0.000095 0.002 0.092 0.026
6 95.988 || 0.005947 0.137 5.797 1.613
7 349.524 || 0.001465 0.034 1.428 0.397
8 731.777 || 0.120686 2.784 117.650 32.737
9 848.498 || 0.028818 0.665 28.093 7.817
10 1124.307 || 0.180829 4.172 176.282 49.051
11 1287.076 || 0.103589 2.390 100.983 28.099
12 3168.823 || 0.000583 0.013 0.568 0.158
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:7.0492D-34
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.95228D+01
2 -7.16521D-01 1.96807D+01
3 1.20971D+00 -1.96264D+01 4.36835D+01
4 -6.08345D+00 3.93294D+00 -7.02140D+00 4.77855D+00
5 3.29303D+00 -5.25864D+00 6.30463D+00 -2.86234D+00 2.81165D+00
6 -5.86371D+00 6.29909D+00 -1.29759D+01 5.10913D+00 -4.40473D+00 8.20681D+00
7 -7.35306D+00 -6.62369D-01 1.21852D+00 -1.16203D+00 5.16335D-01 -9.28804D-01 6.25181D+00
8 4.48086D-03 -1.49601D+00 2.79916D-01 4.31758D-01 1.97294D-01 1.23840D-01 -1.64223D-01 4.00237D-01
9 2.64473D-03 2.81843D-01 -1.83299D+00 -7.70338D-01 1.22603D-01 4.60136D-02 2.87526D-01 -3.46072D-01 8.22594D-01
10 -2.42952D+01 -1.57778D+01 2.81954D+01 9.21890D-01 1.71733D+00 -3.07207D+00 -4.90825D+00 -1.47995D+00 2.63606D+00 1.07553D+02
11 -1.61016D+01 -2.94799D+01 3.05643D+01 7.44046D-03 1.14717D+00 2.34389D+00 3.44731D-01 1.69336D+00 3.75434D-01 5.34881D+01
12 2.88369D+01 3.05841D+01 -6.68527D+01 -1.07305D-02 2.33207D+00 -1.71985D+00 -6.66939D-01 3.75116D-01 1.22034D+00 -9.55163D+01
11 12
----- ----- ----- ----- -----
11 8.52883D+01
12 -1.20879D+02 2.33182D+02
center of mass
--------------
x = 0.01674216 y = -0.02671664 z = 0.04768436
moments of inertia (a.u.)
------------------
151.693648368850 103.429230376156 -184.603734096349
103.429230376156 518.554666588885 64.685182658785
-184.603734096349 64.685182658785 439.344367176806
Rotational Constants
--------------------
A= 1.925010 cm-1 ( 2.769599 K)
B= 0.114990 cm-1 ( 0.165442 K)
C= 0.108509 cm-1 ( 0.156116 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 10.723 kcal/mol ( 0.017087 au)
Thermal correction to Energy = 12.853 kcal/mol ( 0.020482 au)
Thermal correction to Enthalpy = 13.445 kcal/mol ( 0.021426 au)
Total Entropy = 64.443 cal/mol-K
- Translational = 39.033 cal/mol-K (mol. weight = 79.9487)
- Rotational = 23.712 cal/mol-K (symmetry # = 1)
- Vibrational = 1.698 cal/mol-K
Cv (constant volume heat capacity) = 9.303 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 3.344 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 -0.02029 0.02178 0.01372 -0.02434 -0.01141 -0.11029
2 -0.20443 -0.03097 -0.03916 -0.00226 -0.02408 0.03525
3 -0.10929 0.08408 0.04416 0.04652 0.01696 0.02012
4 -0.01697 -0.03886 -0.02564 0.04986 0.02222 -0.10996
5 -0.00160 0.02212 -0.16850 0.00158 -0.00178 0.00049
6 0.00202 0.15654 -0.00058 -0.00361 0.00576 0.00041
7 -0.02060 0.02744 0.01739 -0.03127 -0.01455 -0.11033
8 -0.00029 -0.00008 0.00029 -0.00061 -0.16500 -0.00049
9 0.00992 0.01304 0.00892 0.15555 -0.01302 0.00059
10 -0.02271 0.06601 0.04243 -0.07847 -0.03593 -0.11054
11 -0.49482 -0.09259 0.03772 -0.00633 0.04832 0.08550
12 -0.27323 0.07225 0.10197 0.01646 0.04493 0.04815
7 8 9 10 11 12
P.Frequency 350.23 730.12 840.89 1123.17 1292.23 3167.45
1 0.04502 -0.21051 -0.00154 0.11620 0.09246 0.03130
2 0.05254 -0.05489 0.14286 -0.08806 -0.04345 0.03739
3 -0.09398 0.09512 0.08132 0.15704 0.07689 -0.06669
4 -0.10884 -0.00601 -0.00017 -0.03974 -0.01699 0.00054
5 0.01602 0.01845 -0.01730 0.03804 0.00652 -0.00056
6 -0.02856 -0.03258 -0.01015 -0.06787 -0.01156 0.00100
7 0.08260 0.08187 0.00075 -0.01317 0.00754 0.00004
8 -0.03418 0.00380 -0.01293 -0.00044 0.00445 -0.00005
9 0.06102 -0.00652 -0.00729 0.00080 -0.00788 0.00009
10 0.05094 -0.14376 -0.00260 0.33410 -0.82336 -0.39125
11 0.05220 -0.06341 -0.70363 -0.14282 0.15600 -0.42560
12 -0.09215 0.12716 -0.39363 0.25555 -0.27523 0.75940
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.032 0.321 0.139
2 -0.000 || 0.039 -0.068 -0.033
3 -0.000 || 0.016 0.104 0.053
4 0.000 || -0.041 -0.026 0.033
5 0.000 || -0.018 0.037 0.051
6 0.000 || 0.020 0.050 0.033
7 350.226 || 0.144 -0.060 0.097
8 730.124 || -1.581 0.269 -0.474
9 840.894 || -0.040 0.728 0.355
10 1123.168 || 1.731 -0.526 0.928
11 1292.225 || -1.281 0.432 -0.765
12 3167.452 || 0.063 0.052 -0.082
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.005343 0.123 5.209 1.449
2 -0.000 || 0.000313 0.007 0.305 0.085
3 -0.000 || 0.000596 0.014 0.581 0.162
4 0.000 || 0.000151 0.003 0.147 0.041
5 0.000 || 0.000186 0.004 0.181 0.050
6 0.000 || 0.000174 0.004 0.170 0.047
7 350.226 || 0.001469 0.034 1.432 0.398
8 730.124 || 0.121220 2.797 118.172 32.882
9 840.894 || 0.028527 0.658 27.810 7.738
10 1123.168 || 0.179214 4.135 174.706 48.613
11 1292.225 || 0.104611 2.413 101.980 28.376
12 3167.452 || 0.000584 0.013 0.569 0.158
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 178.9s wall: 178.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 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 -0.76865849 -0.46565776 0.83111344 2.096
2 -2.34626018 0.78890281 -1.40805671 2.023
3 2.49354945 -0.58278455 1.04017263 1.750
4 -1.60677267 -1.38081447 2.46450611 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 = 87.651 angstrom**2
molecular volume = 56.702 angstrom**3
G(cav/disp) = 1.298 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
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H1S1 charge=0 mult=1
Time after variat. SCF: 229.2
Time prior to 1st pass: 229.2
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 -896.7675974676 -1.02D+03 6.70D-07 6.62D-10 229.8
d= 0,ls=0.0,diis 2 -896.7675974674 2.10D-10 3.41D-07 2.20D-09 230.3
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 -896.7710878843 -3.49D-03 2.03D-03 1.56D-03 231.0
d= 0,ls=0.0,diis 2 -896.7715635105 -4.76D-04 3.24D-04 1.24D-03 231.6
d= 0,ls=0.0,diis 3 -896.7717054109 -1.42D-04 1.75D-04 3.36D-04 232.2
d= 0,ls=0.0,diis 4 -896.7717468694 -4.15D-05 6.46D-05 3.09D-05 232.8
d= 0,ls=0.0,diis 5 -896.7717507092 -3.84D-06 1.70D-05 3.97D-06 233.5
d= 0,ls=0.0,diis 6 -896.7717511996 -4.90D-07 3.81D-06 1.82D-07 234.1
Total DFT energy = -896.771751199579
One electron energy = -1479.572579453701
Coulomb energy = 520.057502239154
Exchange-Corr. energy = -59.343774591409
Nuclear repulsion energy = 121.998710741338
COSMO energy = 0.088389865039
Numeric. integr. density = 40.000000089548
Total iterative time = 4.9s
COSMO solvation results
-----------------------
gas phase energy = -896.767597467393
sol phase energy = -896.771751199579
(electrostatic) solvation energy = 0.004153732186 ( 2.61 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017625D+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 0.653968 3 Cl s 63 0.411779 3 Cl s
Vector 2 Occ=2.000000D+00 E=-8.903614D+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 0.654257 2 S s 28 0.411074 2 S s
Vector 3 Occ=2.000000D+00 E=-1.035926D+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 0.563385 1 C s 2 0.463668 1 C s
Vector 4 Occ=2.000000D+00 E=-9.571721D+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 0.608715 3 Cl s 65 0.500626 3 Cl s
64 -0.327809 3 Cl s 63 -0.121818 3 Cl s
67 0.058029 3 Cl s 84 0.029560 3 Cl s
68 -0.027229 3 Cl s
Vector 5 Occ=2.000000D+00 E=-8.021638D+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 0.590933 2 S s 30 0.520538 2 S s
29 -0.321033 2 S s 28 -0.119633 2 S s
32 0.052943 2 S s
Vector 6 Occ=2.000000D+00 E=-7.308036D+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 1.226931 3 Cl px 72 0.329434 3 Cl px
71 0.085953 3 Cl pz 75 0.054128 3 Cl px
70 -0.048206 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.300097D+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 1.074381 3 Cl py 71 0.601797 3 Cl pz
73 0.288413 3 Cl py 74 0.161550 3 Cl pz
76 0.046482 3 Cl py 77 0.026036 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.298209D+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 1.071021 3 Cl pz 70 -0.599910 3 Cl py
74 0.287493 3 Cl pz 73 -0.161033 3 Cl py
69 -0.098600 3 Cl px 77 0.046142 3 Cl pz
72 -0.026467 3 Cl px 76 -0.025846 3 Cl py
Vector 9 Occ=2.000000D+00 E=-5.957578D+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 0.511937 2 S pz 37 0.397981 2 S px
38 -0.286118 2 S py 36 0.272241 2 S pz
34 0.211631 2 S px 35 -0.152154 2 S py
42 0.042522 2 S pz 40 0.033019 2 S px
Vector 10 Occ=2.000000D+00 E=-5.957097D+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 0.618982 2 S py 39 0.346232 2 S pz
35 0.328954 2 S py 36 0.184002 2 S pz
41 0.049942 2 S py 42 0.027934 2 S pz
Vector 11 Occ=2.000000D+00 E=-5.949415D+00
MO Center= -1.2D+00, 4.2D-01, -7.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.586882 2 S px 39 -0.347407 2 S pz
34 0.312282 2 S px 38 0.194673 2 S py
36 -0.184864 2 S pz 35 0.103591 2 S py
40 0.046658 2 S px 42 -0.027635 2 S pz
Vector 12 Occ=2.000000D+00 E=-9.329435D-01
MO Center= 5.3D-01, -2.3D-01, 4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.466872 3 Cl s 68 0.439629 3 Cl s
66 -0.313180 3 Cl s 6 0.284319 1 C s
32 0.168382 2 S s 65 -0.165907 3 Cl s
84 -0.136085 3 Cl s 49 0.109873 2 S s
2 -0.106597 1 C s 31 -0.097997 2 S s
Vector 13 Occ=2.000000D+00 E=-8.148204D-01
MO Center= -3.7D-01, 2.0D-02, -3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.455786 2 S s 67 -0.337523 3 Cl s
68 -0.325502 3 Cl s 33 0.272057 2 S s
31 -0.258208 2 S s 6 0.223067 1 C s
66 0.220428 3 Cl s 30 -0.150783 2 S s
10 0.134366 1 C s 14 -0.127596 1 C s
Vector 14 Occ=2.000000D+00 E=-6.234415D-01
MO Center= -2.8D-01, -2.1D-01, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.365415 2 S s 6 -0.298181 1 C s
33 0.284217 2 S s 68 0.240923 3 Cl s
10 -0.228400 1 C s 67 0.211905 3 Cl s
31 -0.198892 2 S s 99 -0.187356 4 H s
78 0.164937 3 Cl px 9 -0.134648 1 C pz
Vector 15 Occ=2.000000D+00 E=-5.000065D-01
MO Center= 2.0D-01, -2.8D-01, 5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.318107 3 Cl px 7 -0.212388 1 C px
69 -0.195622 3 Cl px 99 0.170726 4 H s
68 0.164098 3 Cl s 43 -0.143196 2 S px
9 0.142356 1 C pz 75 0.139137 3 Cl px
3 -0.133267 1 C px 67 0.131223 3 Cl s
Vector 16 Occ=2.000000D+00 E=-4.513941D-01
MO Center= -6.6D-01, 2.3D-01, -4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.323507 2 S s 32 0.274213 2 S s
45 -0.274314 2 S pz 78 -0.212014 3 Cl px
43 -0.173368 2 S px 7 0.154663 1 C px
9 0.154362 1 C pz 44 0.153634 2 S py
31 -0.152374 2 S s 42 -0.148717 2 S pz
Vector 17 Occ=2.000000D+00 E=-4.163897D-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 0.365184 3 Cl py 70 -0.218905 3 Cl py
80 0.204670 3 Cl pz 8 0.199074 1 C py
82 0.187253 3 Cl py 44 0.180567 2 S py
76 0.158224 3 Cl py 12 0.144719 1 C py
71 -0.122687 3 Cl pz 4 0.118701 1 C py
Vector 18 Occ=2.000000D+00 E=-3.487705D-01
MO Center= 9.8D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.473824 3 Cl pz 83 0.300931 3 Cl pz
71 -0.284792 3 Cl pz 79 -0.265539 3 Cl py
77 0.212181 3 Cl pz 82 -0.168645 3 Cl py
70 0.159602 3 Cl py 49 -0.132994 2 S s
14 0.125958 1 C s 76 -0.118909 3 Cl py
Vector 19 Occ=2.000000D+00 E=-3.225338D-01
MO Center= -1.3D-01, 3.4D-02, -6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.354293 2 S py 79 -0.333454 3 Cl py
82 -0.222974 3 Cl py 45 0.198455 2 S pz
70 0.197774 3 Cl py 80 -0.186885 3 Cl pz
41 0.168853 2 S py 47 0.169497 2 S py
76 -0.147527 3 Cl py 8 0.131506 1 C py
Vector 20 Occ=2.000000D+00 E=-2.758528D-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 0.466573 2 S px 46 0.294190 2 S px
45 -0.272909 2 S pz 40 0.221585 2 S px
48 -0.164228 2 S pz 78 0.161423 3 Cl px
37 -0.156027 2 S px 44 0.152917 2 S py
42 -0.127320 2 S pz 49 0.124399 2 S s
Vector 21 Occ=0.000000D+00 E=-1.042378D-01
MO Center= -6.2D-01, 5.8D-02, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.378003 1 C py 44 -0.355466 2 S py
47 -0.320953 2 S py 8 0.297678 1 C py
16 0.213972 1 C py 13 0.211959 1 C pz
45 -0.199190 2 S pz 4 0.185751 1 C py
48 -0.179820 2 S pz 9 0.166834 1 C pz
Vector 22 Occ=0.000000D+00 E= 8.276186D-04
MO Center= 7.5D-02, -3.1D-01, 5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.344193 1 C s 84 -1.908962 3 Cl s
49 -1.778042 2 S s 101 -1.063828 4 H s
85 0.826363 3 Cl px 10 0.762588 1 C s
50 -0.545799 2 S px 15 0.528996 1 C px
81 0.428845 3 Cl px 52 -0.402119 2 S pz
Vector 23 Occ=0.000000D+00 E= 1.056232D-02
MO Center= -2.1D-01, -4.9D-01, 8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.324737 3 Cl s 101 -2.277466 4 H s
15 -1.757452 1 C px 85 -1.032915 3 Cl px
49 -0.656521 2 S s 17 0.625727 1 C pz
14 -0.512199 1 C s 50 0.478047 2 S px
16 -0.349589 1 C py 48 -0.245585 2 S pz
Vector 24 Occ=0.000000D+00 E= 3.647935D-02
MO Center= -1.2D+00, 8.6D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.128055 2 S s 101 -1.530111 4 H s
84 1.375428 3 Cl s 17 1.243399 1 C pz
14 -0.917863 1 C s 52 -0.811074 2 S pz
15 -0.790693 1 C px 16 -0.695578 1 C py
85 -0.498277 3 Cl px 87 -0.476667 3 Cl pz
Vector 25 Occ=0.000000D+00 E= 4.180554D-02
MO Center= -1.4D-01, 1.5D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.327952 2 S s 101 -2.615238 4 H s
17 2.332852 1 C pz 50 1.757918 2 S px
84 -1.668282 3 Cl s 15 1.310682 1 C px
16 -1.305745 1 C py 85 1.156134 3 Cl px
52 1.031425 2 S pz 14 -0.664498 1 C s
Vector 26 Occ=0.000000D+00 E= 5.587641D-02
MO Center= -7.4D-01, 2.4D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.192785 2 S py 52 0.665396 2 S pz
47 -0.658159 2 S py 48 -0.368982 2 S pz
86 0.337530 3 Cl py 82 -0.225646 3 Cl py
87 0.190085 3 Cl pz 83 -0.126432 3 Cl pz
44 -0.091000 2 S py 41 -0.084543 2 S py
Vector 27 Occ=0.000000D+00 E= 6.825096D-02
MO Center= -1.1D+00, -1.3D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.976042 2 S s 14 -5.152142 1 C s
101 -2.936105 4 H s 52 2.652480 2 S pz
17 2.565888 1 C pz 51 -1.487108 2 S py
16 -1.436642 1 C py 15 0.837943 1 C px
87 -0.793093 3 Cl pz 50 0.626466 2 S px
Vector 28 Occ=0.000000D+00 E= 9.348962D-02
MO Center= 4.3D-01, -8.1D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.274499 2 S py 86 -1.183777 3 Cl py
52 0.709172 2 S pz 87 -0.674165 3 Cl pz
82 0.474922 3 Cl py 47 -0.429663 2 S py
16 -0.383531 1 C py 83 0.269451 3 Cl pz
48 -0.237550 2 S pz 17 -0.206674 1 C pz
Vector 29 Occ=0.000000D+00 E= 9.437960D-02
MO Center= -5.9D-01, -2.2D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.242607 1 C s 84 -4.421873 3 Cl s
15 3.183155 1 C px 101 -1.984233 4 H s
50 -1.534986 2 S px 85 1.044916 3 Cl px
87 0.769469 3 Cl pz 52 0.734368 2 S pz
10 -0.456246 1 C s 86 -0.445919 3 Cl py
Vector 30 Occ=0.000000D+00 E= 1.023162D-01
MO Center= 9.6D-01, -6.6D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.427827 3 Cl s 14 -1.608912 1 C s
50 -1.087192 2 S px 81 -1.065380 3 Cl px
15 -0.946491 1 C px 85 0.908607 3 Cl px
10 -0.817848 1 C s 46 0.730532 2 S px
100 0.617295 4 H s 49 -0.552478 2 S s
Vector 31 Occ=0.000000D+00 E= 1.166632D-01
MO Center= -2.1D-01, -2.6D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.586172 1 C py 86 -1.552207 3 Cl py
17 1.429956 1 C pz 51 -1.375986 2 S py
87 -0.863832 3 Cl pz 52 -0.773945 2 S pz
12 -0.395106 1 C py 82 0.328991 3 Cl py
13 -0.220007 1 C pz 83 0.183824 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.219341D-01
MO Center= 5.9D-01, -2.2D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.500696 1 C px 84 -3.240745 3 Cl s
14 2.090319 1 C s 87 -1.737622 3 Cl pz
50 -1.422910 2 S px 17 1.407612 1 C pz
86 0.970084 3 Cl py 16 -0.781176 1 C py
33 0.523380 2 S s 49 0.460126 2 S s
Vector 33 Occ=0.000000D+00 E= 1.312218D-01
MO Center= -8.1D-01, -9.0D-02, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.087290 1 C s 49 -11.446226 2 S s
17 -4.167490 1 C pz 101 2.943395 4 H s
84 -2.862983 3 Cl s 16 2.330701 1 C py
48 -1.500859 2 S pz 50 -1.405090 2 S px
33 -1.334929 2 S s 10 1.213049 1 C s
Vector 34 Occ=0.000000D+00 E= 1.442713D-01
MO Center= -1.0D+00, -7.7D-01, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.248726 1 C s 101 -7.269810 4 H s
17 3.280793 1 C pz 15 -2.973179 1 C px
49 -2.595760 2 S s 16 -1.833377 1 C py
52 -1.225055 2 S pz 100 -0.999647 4 H s
51 0.683851 2 S py 85 0.679467 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.537075D-01
MO Center= -9.1D-01, 2.0D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.911759 1 C s 49 -14.851971 2 S s
84 -9.369126 3 Cl s 52 -4.207672 2 S pz
17 -4.160921 1 C pz 50 -3.451336 2 S px
85 3.082098 3 Cl px 101 2.897389 4 H s
51 2.357446 2 S py 16 2.331062 1 C py
Vector 36 Occ=0.000000D+00 E= 1.814168D-01
MO Center= -1.1D-01, -9.1D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.163190 2 S s 84 -9.693796 3 Cl s
17 8.978280 1 C pz 14 -8.099852 1 C s
15 6.596891 1 C px 101 -5.580116 4 H s
52 5.094174 2 S pz 16 -5.029600 1 C py
85 3.144465 3 Cl px 50 3.024134 2 S px
Vector 37 Occ=0.000000D+00 E= 2.075587D-01
MO Center= -2.5D-01, -3.9D-01, 7.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 11.273361 3 Cl s 14 -10.145009 1 C s
49 6.378236 2 S s 15 -5.523324 1 C px
17 5.512812 1 C pz 101 -4.990711 4 H s
100 -3.761984 4 H s 85 -3.279438 3 Cl px
16 -3.089665 1 C py 50 1.399974 2 S px
Vector 38 Occ=0.000000D+00 E= 3.177787D-01
MO Center= -1.1D+00, 4.2D-01, -7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.177418 2 S py 51 -1.563030 2 S py
48 1.222105 2 S pz 52 -0.875068 2 S pz
44 -0.718076 2 S py 45 -0.403020 2 S pz
60 -0.179085 2 S d 0 12 -0.151402 1 C py
93 -0.151414 3 Cl d -2 86 0.128393 3 Cl py
Vector 39 Occ=0.000000D+00 E= 3.285086D-01
MO Center= -7.3D-01, 5.9D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.020922 2 S s 14 -3.955606 1 C s
17 3.355057 1 C pz 48 2.513923 2 S pz
16 -1.880101 1 C py 100 -1.443309 4 H s
47 -1.410694 2 S py 101 -1.314140 4 H s
50 0.949889 2 S px 33 0.839124 2 S s
Vector 40 Occ=0.000000D+00 E= 3.321822D-01
MO Center= -1.5D+00, 3.3D-01, -5.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.991972 2 S s 46 2.854750 2 S px
17 2.232594 1 C pz 15 2.166989 1 C px
84 -1.974990 3 Cl s 101 -1.705991 4 H s
14 -1.638839 1 C s 50 -1.539766 2 S px
16 -1.250874 1 C py 52 1.174805 2 S pz
Vector 41 Occ=0.000000D+00 E= 3.576073D-01
MO Center= -6.7D-01, 1.3D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.710568 2 S py 58 -0.481614 2 S d -2
48 0.397960 2 S pz 51 -0.321296 2 S py
16 -0.295146 1 C py 61 0.270082 2 S d 1
44 -0.245946 2 S py 60 0.234438 2 S d 0
23 -0.223016 1 C d -2 93 0.210950 3 Cl d -2
Vector 42 Occ=0.000000D+00 E= 3.780602D-01
MO Center= 9.0D-02, 6.5D-03, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.697034 2 S py 51 -0.506230 2 S py
82 0.497858 3 Cl py 86 -0.469296 3 Cl py
48 0.391715 2 S pz 44 -0.366403 2 S py
16 0.342203 1 C py 93 0.292351 3 Cl d -2
52 -0.284300 2 S pz 95 -0.281441 3 Cl d 0
Vector 43 Occ=0.000000D+00 E= 3.868598D-01
MO Center= -6.2D-01, 1.2D-02, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.726512 3 Cl s 15 2.506559 1 C px
14 1.720004 1 C s 46 -1.144803 2 S px
81 0.804927 3 Cl px 10 0.764121 1 C s
33 -0.745771 2 S s 100 0.718981 4 H s
11 -0.698971 1 C px 13 -0.644787 1 C pz
Vector 44 Occ=0.000000D+00 E= 3.938811D-01
MO Center= 2.9D-01, -6.0D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.877539 1 C s 101 -3.189816 4 H s
17 2.806242 1 C pz 100 -2.656908 4 H s
81 -1.822064 3 Cl px 85 1.759458 3 Cl px
84 -1.633713 3 Cl s 16 -1.572432 1 C py
49 1.356496 2 S s 68 0.891678 3 Cl s
Vector 45 Occ=0.000000D+00 E= 4.187802D-01
MO Center= 3.2D-01, -2.0D-01, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.700785 2 S s 17 3.610624 1 C pz
101 -2.922861 4 H s 10 2.132445 1 C s
100 -2.089365 4 H s 16 -2.023001 1 C py
84 1.619986 3 Cl s 14 -1.518495 1 C s
87 -1.506955 3 Cl pz 48 -1.497575 2 S pz
Vector 46 Occ=0.000000D+00 E= 4.346133D-01
MO Center= 7.3D-01, -1.8D-01, 3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.106772 3 Cl py 86 -0.837536 3 Cl py
83 0.618920 3 Cl pz 87 -0.468192 3 Cl pz
79 -0.450488 3 Cl py 95 0.376761 3 Cl d 0
58 0.335564 2 S d -2 94 0.265349 3 Cl d -1
80 -0.251866 3 Cl pz 93 0.244554 3 Cl d -2
Vector 47 Occ=0.000000D+00 E= 4.437330D-01
MO Center= 1.0D+00, -2.3D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.644641 1 C s 81 2.187095 3 Cl px
49 -2.121635 2 S s 100 -2.010570 4 H s
84 -1.583910 3 Cl s 10 1.273816 1 C s
11 1.246670 1 C px 101 -1.187986 4 H s
68 -0.958568 3 Cl s 52 -0.891159 2 S pz
Vector 48 Occ=0.000000D+00 E= 4.584026D-01
MO Center= 3.0D-01, -1.5D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.638940 2 S s 100 -1.738038 4 H s
81 1.244606 3 Cl px 17 1.204018 1 C pz
101 -1.201469 4 H s 11 1.138889 1 C px
13 1.074974 1 C pz 46 0.876161 2 S px
10 0.864153 1 C s 68 -0.681674 3 Cl s
Vector 49 Occ=0.000000D+00 E= 4.787114D-01
MO Center= 5.8D-01, -7.1D-02, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.333117 3 Cl py 86 -0.941417 3 Cl py
83 0.746626 3 Cl pz 47 -0.713477 2 S py
79 -0.596052 3 Cl py 87 -0.527222 3 Cl pz
51 0.403468 2 S py 48 -0.399665 2 S pz
95 -0.355494 3 Cl d 0 80 -0.333812 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 4.862616D-01
MO Center= 4.3D-01, -3.0D-01, 5.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -10.265667 2 S s 14 9.349534 1 C s
17 -4.956439 1 C pz 101 3.891400 4 H s
16 2.777485 1 C py 84 -2.758419 3 Cl s
52 -2.084075 2 S pz 50 -1.808897 2 S px
83 1.669969 3 Cl pz 51 1.167380 2 S py
Vector 51 Occ=0.000000D+00 E= 4.961126D-01
MO Center= 2.7D-01, -1.6D-01, 2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.983654 3 Cl py 83 0.552277 3 Cl pz
79 -0.518960 3 Cl py 86 -0.472580 3 Cl py
12 0.422846 1 C py 8 -0.416111 1 C py
51 0.398915 2 S py 16 -0.379159 1 C py
93 -0.335120 3 Cl d -2 60 0.302815 2 S d 0
Vector 52 Occ=0.000000D+00 E= 5.329609D-01
MO Center= -3.4D-01, -4.0D-01, 7.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.031648 3 Cl s 100 -3.683071 4 H s
11 -2.898412 1 C px 15 -1.992978 1 C px
81 -1.564730 3 Cl px 33 -1.527066 2 S s
10 0.995994 1 C s 49 -0.998876 2 S s
68 0.932975 3 Cl s 101 -0.877693 4 H s
Vector 53 Occ=0.000000D+00 E= 5.754325D-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 1.511927 1 C py 16 -1.256425 1 C py
13 0.845066 1 C pz 51 0.799719 2 S py
17 -0.706706 1 C pz 8 -0.697962 1 C py
86 0.684254 3 Cl py 82 -0.660781 3 Cl py
47 -0.592334 2 S py 52 0.447711 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.149506D-01
MO Center= -7.2D-01, -2.8D-01, 5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.233346 2 S s 14 -3.506278 1 C s
13 3.463822 1 C pz 100 -3.408381 4 H s
10 2.456168 1 C s 49 2.328688 2 S s
12 -1.939491 1 C py 17 1.477059 1 C pz
99 -1.464581 4 H s 32 -1.179267 2 S s
Vector 55 Occ=0.000000D+00 E= 6.576303D-01
MO Center= -3.6D-01, -5.5D-02, 9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.055579 1 C s 49 -2.239001 2 S s
11 2.074433 1 C px 10 -1.523635 1 C s
17 -0.995956 1 C pz 52 -0.897796 2 S pz
84 -0.892598 3 Cl s 48 0.842431 2 S pz
83 -0.833962 3 Cl pz 33 0.789201 2 S s
Vector 56 Occ=0.000000D+00 E= 6.949624D-01
MO Center= -4.5D-01, 5.7D-02, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.794027 2 S s 10 6.367725 1 C s
14 -6.138444 1 C s 33 -4.575129 2 S s
84 -2.788504 3 Cl s 15 2.485512 1 C px
52 2.444278 2 S pz 11 -1.622243 1 C px
99 -1.620764 4 H s 48 -1.542989 2 S pz
Vector 57 Occ=0.000000D+00 E= 7.579588D-01
MO Center= 4.8D-01, -3.2D-01, 5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.551517 1 C s 84 -5.225190 3 Cl s
10 -2.592152 1 C s 15 2.052207 1 C px
13 -1.536897 1 C pz 99 1.467555 4 H s
85 1.352253 3 Cl px 49 -1.083400 2 S s
68 1.087384 3 Cl s 6 0.966701 1 C s
Vector 58 Occ=0.000000D+00 E= 8.130312D-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 1.582307 1 C py 13 0.881280 1 C pz
47 -0.697772 2 S py 82 -0.687346 3 Cl py
106 -0.672358 4 H py 51 0.496444 2 S py
16 -0.493344 1 C py 93 0.467719 3 Cl d -2
48 -0.391950 2 S pz 83 -0.383909 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 8.283313D-01
MO Center= -2.2D-01, -1.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.232824 2 S s 14 -3.533997 1 C s
10 3.185171 1 C s 13 -3.128374 1 C pz
33 -3.074042 2 S s 17 2.376738 1 C pz
101 -1.827623 4 H s 99 1.773103 4 H s
12 1.750551 1 C py 50 1.508412 2 S px
Vector 60 Occ=0.000000D+00 E= 9.025576D-01
MO Center= -9.2D-01, 1.9D-01, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.272143 2 S s 14 -4.111010 1 C s
17 2.476862 1 C pz 15 1.404965 1 C px
16 -1.387788 1 C py 32 -1.307803 2 S s
33 1.174211 2 S s 6 -1.112551 1 C s
11 -1.061632 1 C px 10 0.963255 1 C s
Vector 61 Occ=0.000000D+00 E= 9.713667D-01
MO Center= 6.5D-02, -2.9D-01, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.110209 3 Cl s 10 -2.307405 1 C s
15 -1.706065 1 C px 99 1.642053 4 H s
49 -1.408084 2 S s 85 -1.346651 3 Cl px
67 1.315017 3 Cl s 11 -1.305940 1 C px
14 -0.838666 1 C s 13 -0.833509 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.014885D+00
MO Center= -3.3D-01, -2.4D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.190861 1 C d -2 26 -0.667660 1 C d 1
93 0.552439 3 Cl d -2 106 0.497518 4 H py
60 0.461344 2 S d 0 82 -0.419294 3 Cl py
59 0.325945 2 S d -1 96 -0.309711 3 Cl d 1
44 0.280259 2 S py 107 0.278302 4 H pz
Vector 63 Occ=0.000000D+00 E= 1.070124D+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 5.203137 2 S s 10 -4.444139 1 C s
11 2.926319 1 C px 13 2.418706 1 C pz
48 1.680179 2 S pz 12 -1.355047 1 C py
45 1.320606 2 S pz 99 1.256082 4 H s
105 -1.100643 4 H px 100 -1.014618 4 H s
Vector 64 Occ=0.000000D+00 E= 1.094196D+00
MO Center= -5.1D-01, -3.6D-01, 6.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -1.209621 4 H py 25 1.169760 1 C d 0
24 0.825959 1 C d -1 27 0.675946 1 C d 2
107 -0.676037 4 H pz 58 0.410932 2 S d -2
44 0.361537 2 S py 60 0.319509 2 S d 0
61 -0.230089 2 S d 1 59 0.226418 2 S d -1
Vector 65 Occ=0.000000D+00 E= 1.211548D+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 5.848318 3 Cl s 84 -4.017553 3 Cl s
11 -3.393073 1 C px 10 -2.986593 1 C s
14 2.548738 1 C s 67 -2.546428 3 Cl s
49 2.504311 2 S s 81 -2.480591 3 Cl px
85 1.973812 3 Cl px 15 1.807066 1 C px
Vector 66 Occ=0.000000D+00 E= 1.302057D+00
MO Center= -6.0D-01, -2.7D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.034524 1 C s 68 -2.681877 3 Cl s
49 2.457215 2 S s 100 -2.228417 4 H s
17 1.944993 1 C pz 27 1.740084 1 C d 2
14 -1.707343 1 C s 101 -1.575903 4 H s
84 1.521395 3 Cl s 33 -1.429637 2 S s
Vector 67 Occ=0.000000D+00 E= 1.370626D+00
MO Center= -2.7D-01, -3.6D-01, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.976542 2 S s 10 4.640990 1 C s
14 -4.571843 1 C s 33 -3.776881 2 S s
13 -2.502551 1 C pz 45 -2.264451 2 S pz
26 -1.943504 1 C d 1 17 1.849841 1 C pz
43 -1.697102 2 S px 12 1.402308 1 C py
Vector 68 Occ=0.000000D+00 E= 1.463651D+00
MO Center= -8.3D-01, -5.7D-01, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.559189 1 C s 99 -4.650471 4 H s
100 -3.019973 4 H s 14 -2.727406 1 C s
107 2.253604 4 H pz 13 1.821484 1 C pz
105 -1.682622 4 H px 49 1.586684 2 S s
24 -1.501309 1 C d -1 84 1.406751 3 Cl s
Vector 69 Occ=0.000000D+00 E= 1.686525D+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 1.820326 2 S py 41 -1.578161 2 S py
47 -1.180431 2 S py 45 1.019864 2 S pz
42 -0.884182 2 S pz 48 -0.661317 2 S pz
51 0.616437 2 S py 38 0.363075 2 S py
52 0.345309 2 S pz 39 0.203416 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.737233D+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 2.086580 2 S px 49 -1.608461 2 S s
40 -1.544460 2 S px 46 -1.170927 2 S px
14 0.947945 1 C s 101 0.871881 4 H s
42 0.817500 2 S pz 10 -0.808707 1 C s
45 -0.811024 2 S pz 17 -0.767164 1 C pz
Vector 71 Occ=0.000000D+00 E= 1.930336D+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 -3.400668 2 S s 10 3.263211 1 C s
49 3.096288 2 S s 14 -3.018874 1 C s
45 -2.679827 2 S pz 43 -1.821588 2 S px
13 -1.780402 1 C pz 44 1.501488 2 S py
42 1.365858 2 S pz 11 -1.302941 1 C px
Vector 72 Occ=0.000000D+00 E= 2.149950D+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 0.817306 2 S d -2 58 -0.531160 2 S d -2
56 -0.458253 2 S d 1 79 0.410873 3 Cl py
76 -0.406611 3 Cl py 55 -0.389325 2 S d 0
61 0.297793 2 S d 1 54 -0.274929 2 S d -1
82 -0.270065 3 Cl py 80 0.230316 3 Cl pz
Vector 73 Occ=0.000000D+00 E= 2.160123D+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 1.418727 1 C s 84 -1.111246 3 Cl s
57 -0.821689 2 S d 2 54 0.560560 2 S d -1
62 0.535521 2 S d 2 15 0.383295 1 C px
59 -0.382535 2 S d -1 56 -0.373979 2 S d 1
85 0.354260 3 Cl px 10 -0.296657 1 C s
Vector 74 Occ=0.000000D+00 E= 2.248076D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.728372 2 S d 0 60 -0.658309 2 S d 0
54 0.514886 2 S d -1 59 -0.465528 2 S d -1
53 0.443088 2 S d -2 57 0.420330 2 S d 2
58 -0.408800 2 S d -2 62 -0.379946 2 S d 2
12 0.366596 1 C py 44 -0.258957 2 S py
Vector 75 Occ=0.000000D+00 E= 2.252109D+00
MO Center= -1.4D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.618082 2 S s 10 -1.129006 1 C s
80 1.042886 3 Cl pz 13 1.003273 1 C pz
77 -0.988949 3 Cl pz 61 -0.821914 2 S d 1
83 -0.730675 3 Cl pz 45 0.715593 2 S pz
100 -0.709407 4 H s 56 0.693070 2 S d 1
Vector 76 Occ=0.000000D+00 E= 2.266209D+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 -1.791809 3 Cl py 76 1.652363 3 Cl py
82 1.023791 3 Cl py 80 -1.003857 3 Cl pz
77 0.925735 3 Cl pz 70 -0.648045 3 Cl py
83 0.573577 3 Cl pz 86 -0.499822 3 Cl py
71 -0.363067 3 Cl pz 87 -0.280010 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.296102D+00
MO Center= -4.0D-01, 1.2D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.531631 1 C s 33 -1.535576 2 S s
11 -0.940205 1 C px 84 0.943765 3 Cl s
45 -0.918774 2 S pz 100 -0.863563 4 H s
78 0.808341 3 Cl px 80 -0.780063 3 Cl pz
59 0.726690 2 S d -1 75 -0.706837 3 Cl px
Vector 78 Occ=0.000000D+00 E= 2.367755D+00
MO Center= 8.1D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.244461 1 C s 49 -2.823592 2 S s
10 -1.930970 1 C s 33 1.653950 2 S s
80 -1.007249 3 Cl pz 11 0.975212 1 C px
17 -0.908607 1 C pz 45 0.902245 2 S pz
84 -0.878969 3 Cl s 77 0.868652 3 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.370717D+00
MO Center= 1.3D+00, -3.1D-01, 5.6D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.809253 3 Cl d 0 89 0.573540 3 Cl d -1
95 -0.530692 3 Cl d 0 92 0.467034 3 Cl d 2
94 -0.376127 3 Cl d -1 97 -0.306289 3 Cl d 2
44 0.168247 2 S py 25 0.137627 1 C d 0
106 -0.098046 4 H py 24 0.097487 1 C d -1
Vector 80 Occ=0.000000D+00 E= 2.397731D+00
MO Center= 8.0D-01, -1.9D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.400697 2 S s 78 1.035314 3 Cl px
14 -0.830826 1 C s 75 -0.815955 3 Cl px
11 0.745546 1 C px 10 -0.672610 1 C s
45 0.672112 2 S pz 89 -0.621407 3 Cl d -1
68 -0.555232 3 Cl s 80 -0.529726 3 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.452037D+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 1.868796 3 Cl s 14 -1.474846 1 C s
78 1.328551 3 Cl px 10 1.170291 1 C s
33 -1.132315 2 S s 75 -1.015866 3 Cl px
15 -0.981668 1 C px 81 -0.741612 3 Cl px
68 -0.688302 3 Cl s 43 -0.619999 2 S px
Vector 82 Occ=0.000000D+00 E= 2.492323D+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 0.962248 3 Cl d -2 93 -0.828988 3 Cl d -2
91 -0.539101 3 Cl d 1 96 0.464440 3 Cl d 1
12 -0.462050 1 C py 23 -0.279222 1 C d -2
13 -0.258845 1 C pz 82 0.239602 3 Cl py
26 0.156438 1 C d 1 83 0.134222 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.587176D+00
MO Center= 6.6D-01, -2.8D-01, 4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.985076 2 S s 10 -2.608821 1 C s
14 1.781090 1 C s 99 1.403528 4 H s
13 1.340255 1 C pz 45 1.319690 2 S pz
11 1.293240 1 C px 43 0.960625 2 S px
100 -0.781643 4 H s 96 -0.777330 3 Cl d 1
Vector 84 Occ=0.000000D+00 E= 2.700580D+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 1.422808 1 C py 4 -1.142453 1 C py
12 -0.801602 1 C py 9 0.796907 1 C pz
5 -0.640053 1 C pz 16 0.504147 1 C py
13 -0.449714 1 C pz 51 -0.331678 2 S py
17 0.282671 1 C pz 47 0.272899 2 S py
Vector 85 Occ=0.000000D+00 E= 2.739045D+00
MO Center= 1.9D-01, -3.2D-01, 5.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.558489 4 H s 68 -1.896401 3 Cl s
13 -1.667792 1 C pz 11 1.597192 1 C px
33 -1.469503 2 S s 10 1.384293 1 C s
78 1.258440 3 Cl px 12 0.934608 1 C py
43 -0.932463 2 S px 98 -0.914398 4 H s
Vector 86 Occ=0.000000D+00 E= 2.793005D+00
MO Center= -8.2D-02, -4.6D-01, 8.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.926518 1 C s 14 -4.397280 1 C s
99 -4.089311 4 H s 68 -2.356847 3 Cl s
49 1.924298 2 S s 78 1.740837 3 Cl px
13 1.228207 1 C pz 107 1.199258 4 H pz
98 1.182566 4 H s 101 1.002201 4 H s
Vector 87 Occ=0.000000D+00 E= 3.187308D+00
MO Center= -4.3D-01, -2.9D-01, 5.2D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.681042 1 C d 0 25 -0.505588 1 C d 0
19 0.481046 1 C d -1 18 -0.433161 1 C d -2
22 0.393294 1 C d 2 103 0.384785 4 H py
24 -0.356674 1 C d -1 12 0.305321 1 C py
27 -0.291676 1 C d 2 23 0.262319 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.212198D+00
MO Center= -4.2D-01, -3.5D-01, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.816871 4 H s 10 -1.731278 1 C s
7 1.276648 1 C px 33 1.055542 2 S s
24 0.968447 1 C d -1 101 -0.838535 4 H s
100 -0.830560 4 H s 17 0.819199 1 C pz
25 -0.795344 1 C d 0 84 0.783184 3 Cl s
Vector 89 Occ=0.000000D+00 E= 3.293949D+00
MO Center= -2.7D-01, -2.9D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.727761 3 Cl s 78 -2.139461 3 Cl px
7 -2.010981 1 C px 10 -1.338576 1 C s
11 -1.315370 1 C px 3 1.158727 1 C px
27 -1.123126 1 C d 2 75 0.911321 3 Cl px
25 0.816383 1 C d 0 97 0.783349 3 Cl d 2
Vector 90 Occ=0.000000D+00 E= 3.305974D+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 0.898293 1 C d -2 23 -0.653996 1 C d -2
21 -0.503324 1 C d 1 20 0.402612 1 C d 0
26 0.366426 1 C d 1 25 -0.340803 1 C d 0
19 0.284696 1 C d -1 24 -0.240775 1 C d -1
22 0.232371 1 C d 2 27 -0.196372 1 C d 2
Vector 91 Occ=0.000000D+00 E= 3.436491D+00
MO Center= -4.9D-01, -2.5D-01, 4.5D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.277959 4 H s 9 2.138027 1 C pz
10 1.817068 1 C s 107 1.217900 4 H pz
8 -1.197905 1 C py 100 -1.017500 4 H s
5 -0.985073 1 C pz 49 0.887546 2 S s
14 -0.750451 1 C s 106 -0.682416 4 H py
Vector 92 Occ=0.000000D+00 E= 3.468404D+00
MO Center= -3.5D-01, -2.6D-01, 4.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.610352 1 C pz 26 1.608013 1 C d 1
33 1.510345 2 S s 99 -1.428501 4 H s
45 1.047655 2 S pz 10 -0.913235 1 C s
8 -0.902240 1 C py 23 0.900912 1 C d -2
5 -0.748290 1 C pz 13 0.716379 1 C pz
Vector 93 Occ=0.000000D+00 E= 3.539125D+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 1.921898 1 C s 14 -1.633475 1 C s
49 1.316901 2 S s 33 -1.273783 2 S s
25 0.840876 1 C d 0 24 -0.713957 1 C d -1
99 -0.711868 4 H s 13 -0.705479 1 C pz
22 0.699748 1 C d 2 43 -0.647217 2 S px
Vector 94 Occ=0.000000D+00 E= 3.932057D+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 1.031339 4 H py 106 -0.847090 4 H py
104 0.577624 4 H pz 107 -0.474586 4 H pz
12 0.385193 1 C py 20 -0.325620 1 C d 0
25 0.300894 1 C d 0 19 -0.230186 1 C d -1
13 0.215506 1 C pz 24 0.212795 1 C d -1
Vector 95 Occ=0.000000D+00 E= 4.017110D+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
----- ------------ --------------- ----- ------------ ---------------
105 -1.125713 4 H px 102 1.117359 4 H px
33 1.007416 2 S s 11 0.969052 1 C px
49 0.868570 2 S s 13 0.650004 1 C pz
84 -0.643399 3 Cl s 104 0.432679 4 H pz
15 0.397843 1 C px 107 -0.372720 4 H pz
Vector 96 Occ=0.000000D+00 E= 4.743364D+00
MO Center= -7.1D-01, -5.8D-01, 1.0D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.741519 1 C s 100 -1.357453 4 H s
104 -1.031960 4 H pz 9 -0.649517 1 C pz
103 0.578079 4 H py 107 0.541063 4 H pz
84 0.528927 3 Cl s 19 0.508565 1 C d -1
102 0.508980 4 H px 21 -0.454378 1 C d 1
Vector 97 Occ=0.000000D+00 E= 7.969331D+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 3.032052 2 S s 30 -2.556890 2 S s
32 -1.939511 2 S s 49 1.818693 2 S s
14 -1.596826 1 C s 10 1.199801 1 C s
17 1.030762 1 C pz 45 -0.676043 2 S pz
16 -0.577515 1 C py 43 -0.485257 2 S px
Vector 98 Occ=0.000000D+00 E= 9.806240D+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 3.201393 3 Cl s 65 -2.677852 3 Cl s
67 -2.092676 3 Cl s 84 -2.033219 3 Cl s
68 1.848747 3 Cl s 14 1.319972 1 C s
10 -0.908041 1 C s 15 0.798170 1 C px
85 0.789310 3 Cl px 49 0.544882 2 S s
Vector 99 Occ=0.000000D+00 E= 1.737763D+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 1.199787 2 S py 35 -1.057810 2 S py
41 -0.827741 2 S py 39 0.672221 2 S pz
36 -0.592674 2 S pz 44 0.522123 2 S py
42 -0.463770 2 S pz 47 -0.298570 2 S py
45 0.292538 2 S pz 48 -0.167283 2 S pz
Vector 100 Occ=0.000000D+00 E= 1.741456D+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
----- ------------ --------------- ----- ------------ ---------------
37 1.136552 2 S px 34 -0.999556 2 S px
40 -0.795947 2 S px 39 -0.681254 2 S pz
36 0.599125 2 S pz 43 0.538072 2 S px
42 0.476977 2 S pz 38 0.381696 2 S py
35 -0.335680 2 S py 45 -0.309345 2 S pz
Vector 101 Occ=0.000000D+00 E= 1.767141D+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 1.178255 1 C s 14 -1.148263 1 C s
33 -1.106639 2 S s 49 1.070043 2 S s
39 -1.013981 2 S pz 36 0.874786 2 S pz
45 -0.839540 2 S pz 42 0.806214 2 S pz
37 -0.798140 2 S px 34 0.688682 2 S px
Vector 102 Occ=0.000000D+00 E= 2.365559D+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 -2.200839 1 C s 1 2.025179 1 C s
99 -0.678313 4 H s 6 0.660638 1 C s
49 -0.528247 2 S s 14 0.446397 1 C s
72 -0.265340 3 Cl px 69 -0.256856 3 Cl px
17 -0.252847 1 C pz 107 0.230934 4 H pz
Vector 103 Occ=0.000000D+00 E= 2.587164D+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 3.003689 3 Cl py 70 2.975455 3 Cl py
76 -2.114365 3 Cl py 74 1.682886 3 Cl pz
71 1.667067 3 Cl pz 77 -1.184621 3 Cl pz
79 1.106541 3 Cl py 80 0.619965 3 Cl pz
82 -0.525562 3 Cl py 83 -0.294458 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.602996D+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 2.999594 3 Cl pz 71 2.975714 3 Cl pz
77 -2.137713 3 Cl pz 73 -1.680592 3 Cl py
70 -1.667213 3 Cl py 76 1.197704 3 Cl py
80 1.166735 3 Cl pz 49 0.796487 2 S s
79 -0.653691 3 Cl py 14 -0.613103 1 C s
Vector 105 Occ=0.000000D+00 E= 2.702747D+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 3.525966 3 Cl px 72 3.520718 3 Cl px
75 -2.728603 3 Cl px 78 1.970546 3 Cl px
10 1.603297 1 C s 68 -1.367465 3 Cl s
14 -1.259454 1 C s 84 0.806830 3 Cl s
11 0.739707 1 C px 49 0.521143 2 S s
Vector 106 Occ=0.000000D+00 E= 1.893293D+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 1.880803 2 S s 28 -1.538687 2 S s
30 -1.365954 2 S s 31 0.913312 2 S s
32 -0.417597 2 S s 49 0.381501 2 S s
14 -0.339664 1 C s 10 0.226904 1 C s
17 0.220831 1 C pz 16 -0.123727 1 C py
Vector 107 Occ=0.000000D+00 E= 2.160080D+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 1.918744 3 Cl s 63 -1.542480 3 Cl s
65 -1.457325 3 Cl s 66 0.998531 3 Cl s
67 -0.475267 3 Cl s 84 -0.468545 3 Cl s
68 0.417445 3 Cl s 14 0.294910 1 C s
10 -0.198368 1 C s 15 0.187474 1 C px
center of mass
--------------
x = 0.01674216 y = -0.02671664 z = 0.04768436
moments of inertia (a.u.)
------------------
151.693648368850 103.429230376156 -184.603734096349
103.429230376156 518.554666588885 64.685182658785
-184.603734096349 64.685182658785 439.344367176806
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 0.026094 0.697320 0.697320 -1.368546
1 0 1 0 -0.355511 0.552071 0.552071 -1.459653
1 0 0 1 0.635388 -0.984913 -0.984913 2.605214
2 2 0 0 -23.978719 -111.943426 -111.943426 199.908133
2 1 1 0 0.313957 25.133843 25.133843 -49.953730
2 1 0 1 -0.562987 -44.860991 -44.860991 89.158995
2 0 2 0 -23.169503 -21.054450 -21.054450 18.939397
2 0 1 1 -0.410159 16.696706 16.696706 -33.803572
2 0 0 2 -22.666096 -41.499834 -41.499834 60.333571
Task times cpu: 5.1s wall: 5.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-170866.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 0.27395217870877753
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-pbe0-170866.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 0.30318059682723392
Task times cpu: 0.6s wall: 0.6s
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: 235.4s wall: 235.4s
# 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.